American Mineralogist Crystal Structure Database

278 matching records for this search.

Ahrensite
 
Finger L W, Hazen R M, Yagi T
Download am/vol64/AM64_1002.pdf
American Mineralogist 64 (1979) 1002-1009
Crystal structures and electron densities of nickel and iron silicate spinels at
elevated temperature or pressure
Locality: synthetic
_database_code_amcsd 0000748
8.236 8.236 8.236 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z Biso
Fe      .5    .5    .5 0.40
Si    .125  .125  .125 0.27
O    .2409 .2409 .2409 0.41
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Majorite
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Hazen R M, Downs R T, Finger L W, Conrad P G, Gasparik T
Download am/vol79/AM79_581.pdf
American Mineralogist 79 (1994) 581-584
Crystal chemistry of Ca-bearing majorite
Locality: synthetic
_database_code_amcsd 0001663
11.5816 11.5816 11.5288 90 90 90 *I4_1/a
.5 .25 .125
atom      x      y     z  occ Biso
MgD1  .1265  .0137 .2576 .917  .83
CaD1  .1265  .0137 .2576 .083  .83
MgD2      0    .25 .6258 .677 2.20
CaD2      0    .25 .6258 .323 2.20
MgO1      0      0    .5       .44
SiO2      0      0     0       .44
SiT1      0    .25  .375       .59
SiT2      0    .25  .875       .59
SiT3  .1259  .0072 .7575       .59
O1    .0251  .0524 .6666       .61
O2    .0420 -.0462 .8635       .61
O3    .2212  .1100 .7934       .61
O4    .2172 -.0839 .7026       .61
O5   -.0530  .1585 .4697       .61
O6   -.1024  .2141 .7842       .61
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Grunerite
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Finger L W
 
Mineralogical Society of America Special Paper 2 (1969) 95-100
The crystal structure and cation distribution of a grunerite
Locality: Wabush iron formation, Labrador, Canada
_database_code_amcsd 0000002
9.5642 18.393 5.3388 90 101.892 90 C2/m
atom     x      y     z  occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Fe1      0 .08781    .5 .848  .51  .0012 .00055 .0036       0  .0008      0
Mg1      0 .08781    .5 .152  .51  .0012 .00055 .0036       0  .0008      0
Fe2      0 .17936     0 .773  .51  .0012 .00048 .0045       0  .0008      0
Mg2      0 .17936     0 .227  .51  .0012 .00048 .0045       0  .0008      0
Fe3      0      0     0 .888  .56  .0014 .00050 .0045       0  .0003      0
Mg3      0      0     0 .112  .56  .0014 .00050 .0045       0  .0003      0
Fe4      0 .25741    .5 .985  .92  .0019 .00096 .0080       0  .0017      0
Mg4      0 .25741    .5 .015  .92  .0019 .00096 .0080       0  .0017      0
Si1  .2867  .0836 .2707       .44  .0009 .00041 .0040 -.00003  .0002  .0000
Si2  .2993  .1667 .7780       .49  .0010 .00038 .0054 -.00019  .0003  .0000
O1   .1120  .0882 .2044       .67  .0013  .0006 .0065       0  .0007  .0003
O2   .1253  .1735 .7142       .59  .0009  .0006 .0068  -.0001  .0011 -.0003
OH3  .1147      0 .7035  .75 1.09  .0042  .0007 .0092       0  .0023      0
F3   .1147      0 .7035  .25 1.09  .0042  .0007 .0092       0  .0023      0
O4   .3839  .2416 .7689       .58  .0020  .0004 .0041  -.0001 -.0002  .0002
O5   .3483  .1275 .0519       .77  .0008  .0008 .0090  -.0003  .0009  .0015
O6   .3478  .1182 .5530       .86  .0009  .0012 .0055   .0004 -.0001 -.0009
O7   .3376      0 .2700       .74  .0019  .0000 .0146       0  .0021      0
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Hematite
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Blake R L, Hessevick R E, Zoltai T, Finger L W
Download am/vol51/AM51_123.pdf
American Mineralogist 51 (1966) 123-129
Refinement of the hematite structure
Locality: Elba, Italy
_database_code_amcsd 0000143
5.038 5.038 13.772 90 90 120 R-3c
atom     x y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Fe       0 0 .3553  .0080  .0080 .00029  .0040      0      0
O    .3059 0   1/4  .0068  .0083 .00046  .0042 .00058  .0012
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Hedenbergite
Download hom/hedenbergite.pdf
Ohashi Y, Burnham C W, Finger L W
Download am/vol60/AM60_423.pdf
American Mineralogist 60 (1975) 423-434
The effect of Ca-Fe substitution on the clinopyroxene crystal structure
Fs65Wo35
_database_code_amcsd 0000457
9.812 9.049 5.233 90 105.3 90 C2/c
atom     x     y      z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si   .2901 .0910 .23700      .41  .0014  .0012  .0038 -.0002  .0011 -.0005
Fe       0 .9064    .25      .44  .0017  .0010  .0038      0  .0008      0
Fe1      0 .2908    .25  .3 1.31  .0025  .0074  .0050      0  .0001      0
Ca1      0 .2908    .25  .7 1.31  .0025  .0074  .0050      0  .0001      0
O1   .1207 .0895 .15260      .63  .0021  .0018  .0056  .0003  .0011  .0002
O2   .3658 .2448 .33170     1.10  .0039  .0023  .0134 -.0013  .0039 -.0022
O3   .3505 .0222 -.0055      .70  .0018  .0030  .0049      0  .0008 -.0014
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Hedenbergite
Download hom/hedenbergite.pdf
Ohashi Y, Burnham C W, Finger L W
Download am/vol60/AM60_423.pdf
American Mineralogist 60 (1975) 423-434
The effect of Ca-Fe substitution on the clinopyroxene crystal structure
Fs75Wo25
_database_code_amcsd 0000458
9.781 9.072 5.246 90 106.6 90 C2/c
atom     x     y      z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Fe1      0 .9047    .25      .80  .0018  .0019  .0103 -.0001  .0019      0
Fe2      0 .2747    .25  .5 1.85  .0019  .0024  .0091      0  .0012      0
Ca       0 .2747    .25  .5 1.85  .0026  .0100  .0105      0 -.0007      0
Si   .2936 .0898 .24340      .75  .0026  .0100  .0105      0 -.0007      0
O1   .1207 .0893 .15170      .82  .0020  .0023  .0113  .0001  .0024 -.0025
O2   .3706 .2426 .34960     1.75  .0036  .0024  .0355 -.0006  .0070 -.0012
O3   .3520 .0255 -.0043     1.26  .0021  .0058  .0111  .0007  .0013 -.0029
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Clinoferrosilite
Download hom/clinoferrosilite.pdf
Ohashi Y, Burnham C W, Finger L W
Download am/vol60/AM60_423.pdf
American Mineralogist 60 (1975) 423-434
The effect of Ca-Fe substitution on the clinopyroxene crystal structure
Fs80Wo20
_database_code_amcsd 0000459
9.760 9.057 5.234 90 106.3 90 C2/c
atom     x     y     z occ Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Fe1      0 .9050   .25      .64 .00100 .00154 .01059       0  .00111       0
Fe2      0 .2751   .25  .6 1.78 .00326 .01051 .01000       0  .00388       0
Ca       0 .2751   .25  .4 1.78 .00326 .01051 .01000       0  .00388       0
Si   .2937 .0891 .2440      .65 .00065 .00166 .01088  .00021  .00049 -.00090
O1   .1214 .0893 .1535      .78 .00056 .00237 .01167 -.00035  .00172 -.00023
O2   .3712 .2417 .3480     1.53 .00180 .00251 .02750  .00086 -.00033 -.00482
O3   .3517 .0261 -.002     1.14 .00123 .00561 .01095 -.00126  .00084 -.00317
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Clinoferrosilite
Download hom/clinoferrosilite.pdf
Ohashi Y, Burnham C W, Finger L W
Download am/vol60/AM60_423.pdf
American Mineralogist 60 (1975) 423-434
The effect of Ca-Fe substitution on the clinopyroxene crystal structure
Fs85Wo15
_database_code_amcsd 0000460
9.779 9.088 5.258 90 107.39 90 P2_1/c
atom     x     y     z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
SiA  .0461 .3387 .2569      .0012  .0028  .0083  .0003  .0009 -.0008
SiB  .5455 .8373 .2436      .0021  .0014  .0078 -.0007  .0020 -.0007
Fe1  .2512 .6543 .2454      .0018  .0022  .0067  .0002  .0012  .0002
Fe2  .2534 .0182 .2443  .7  .0020  .0082  .0079 -.0001 -.0001  .0007
Ca2  .2534 .0182 .2443  .3  .0020  .0082  .0079 -.0001 -.0001  .0007
O1a  .8729 .3407 .1601      .0013  .0021  .0048  .0000 -.0008  .0002
O2a  .1182 .4948 .3423      .0055  .0041  .0232  .0001  .0076 -.0005
O3a  .1002 .2299 .5172      .0006  .0106  .0193  .0012  .0001  .0105
O1b  .3719 .8360 .1499      .0023  .0035  .0103  .0000  .0026 -.0010
O2b  .6280 .9873 .3656      .0017  .0017  .0192 -.0019  .0027 -.0035
O3b  .6038 .7192 .4983      .0026  .0056  .0098 -.0007  .0041  .0015
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Hulsite
Download hom/hulsite.pdf
Konnert J A, Appleman D E, Clark J R, Finger L W, Kato T, Miura Y
Download am/vol61/AM61_116.pdf
American Mineralogist 61 (1976) 116-122
Crystal structure and cation distribution of hulsite, a tin-iron borate
_database_code_amcsd 0000497
10.695 3.102 5.432 90 94.2 90 P2/m
atom     x  y     z occ Biso
Sn       0 .0     0 .20  .14
Fe1      0 .0     0 .27  .14
Fe2     .5 .0    .5 .50  .11
Fe3     .5 .0     0 .50  .21
Fe4      0 .5    .5 .36  .11
Mg4      0 .5    .5 .16  .11
Fe5  .2747 .5 .2187 .50  .17
Mg5  .2747 .5 .2187 .48  .17
B1    .241  0  .711      .18
O1    .112  0  .697      .42
O2    .305  0  .502      .59
O3    .305  0  .943      .30
O4    .091 .5  .187      .37
O5    .469 .5  .246      .32
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Diopside
Download hom/diopside.pdf
Finger L W, Ohashi Y
Download am/vol61/AM61_303.pdf
American Mineralogist 61 (1976) 303-310
The thermal expansion of diopside to 800 C and a refinement of the crystal
structure at 700 C
T = 700 C
_database_code_amcsd 0000517
9.804 9.030 5.275 90 105.98 90 C2/c
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3)  B(2,3)
Ca       0 .9067   .25 .00049 .00040 .00147       0 .00028       0
Mg       0 .3003   .25 .00082 .00043 .00208       0 .00007       0
Si   .2864 .0923 .2299 .00032 .00030 .00137 -.00003 .00027 -.00040
O1   .1167 .0872 .1417 .00039 .00051 .00155 -.00011 .00025 -.00030
O2   .3617 .2460 .3166 .00070 .00040 .00220 -.00020 .00040 -.00030
O3   .3493 .0155 .9978 .00042 .00058 .00163  .00003 .00031 -.00028
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Bustamite
Download hom/bustamite.pdf
Ohashi Y, Finger L W
Download am/vol63/AM63_274.pdf
American Mineralogist 63 (1978) 274-288
The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite,
wollastonite, and the pectolite-schizolite-serandite series
sample Mn-BS, from Mitsuka, Gifu, Japan
_database_code_amcsd 0000618
9.807 10.680 7.091 99.58 99.99 83.79 I-1
atom     x     y     z occ Biso
Mn1  .0241 .7713 .8227 .92  .96
Ca1  .0241 .7713 .8227 .08  .96
Mn2  .0225 .7753 .3387 .51  .93
Ca2  .0225 .7753 .3387 .49  .93
Mn3      0    .5    .5 .81  .73
Ca3      0    .5    .5 .19  .73
Ca4      0    .5     0 .83  .74
Mn4      0    .5     0 .17  .74
Si1  .2195 .9565 .6435      .54
Si2  .2223 .9517 .1967      .53
Si3  .2184 .1764 .9778      .52
Oa1  .1200 .5802 .7766     1.12
Oa2  .1141 .5767 .3174     1.21
Oa3  .1171 .3137 .4776      .82
Ob1  .1106 .8568 .6399     1.84
Ob2  .1297 .8379 .1026     1.67
Ob3  .1085 .2977 .9846      .78
Oc1  .2111 .9799 .4241     2.45
Oc2  .1678 .0876 .1206      .99
Oc3  .1738 .0974 .7575      .97
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Bustamite
Download hom/bustamite.pdf
Ohashi Y, Finger L W
Download am/vol63/AM63_274.pdf
American Mineralogist 63 (1978) 274-288
The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite,
wollastonite, and the pectolite-schizolite-serandite series
sample BS, from Hijikuzu, Iwate, Japan
_database_code_amcsd 0000619
9.864 10.790 7.139 99.53 99.71 83.83 I-1
atom     x     y     z  occ Biso
Mn1  .0245 .7721 .8257  .87  .67
Ca1  .0245 .7721 .8257  .13  .67
Ca2  .0231 .7783 .3410  .93  .72
Mn2  .0231 .7783 .3410  .07  .72
Mn3      0    .5    .5       .55
Ca4      0    .5     0  .99  .65
Mn4      0    .5     0  .01  .65
Si1  .2226 .9566 .6473       .48
Si2  .2235 .9534 .1978       .50
Si3  .2201 .1757 .9801       .48
Oa1  .1178 .5803 .7757       .77
Oa2  .1139 .5730 .3170       .84
Oa3  .1164 .3135 .4744       .75
Ob1  .1133 .8587 .6491      1.18
Ob2  .1328 .8402 .1010      1.09
Ob3  .1095 .2961 .9849       .72
Oc1  .2105 .9787 .4259      1.46
Oc2  .1687 .0887 .1221       .81
Oc3  .1787 .0966 .7605       .80
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Bustamite
Download hom/bustamite.pdf
Ohashi Y, Finger L W
Download am/vol63/AM63_274.pdf
American Mineralogist 63 (1978) 274-288
The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite,
wollastonite, and the pectolite-schizolite-serandite series
sample Ca-BS, from Hijikuzu, Iwate, Japan
_database_code_amcsd 0000620
9.994 10.946 7.231 99.30 100.56 83.29 I-1
atom     x     y     z occ Biso
Ca1  .0222 .7771 .8179 .93  .64
Mn1  .0222 .7771 .8179 .07  .64
Mn2  .0247 .7766 .3333 .05  .71
Ca2  .0247 .7766 .3333 .95  .71
Mn3      0    .5    .5 .88  .64
Ca3      0    .5    .5 .12  .64
Ca4      0    .5     0      .64
Si1  .2267 .9640 .6395      .51
Si2  .2296 .9573 .1983      .50
Si3  .2209 .1755 .9727      .51
Oa1  .1169 .5747 .7748      .86
Oa2  .1109 .5733 .3200      .77
Oa3  .1177 .3132 .4804      .72
Ob1  .1192 .8659 .6264     1.19
Ob2  .1353 .8483 .1135      .99
Ob3  .1084 .2925 .9772      .76
Oc1  .2280 .9927 .4257     1.26
Oc2  .1747 .0880 .1141      .81
Oc3  .1787 .0988 .7560      .83
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Wollastonite
Download hom/wollastonite.pdf
Ohashi Y, Finger L W
Download am/vol63/AM63_274.pdf
American Mineralogist 63 (1978) 274-288
The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite,
wollastonite, and the pectolite-schizolite-serandite series
sample Mn-WO, from Broken Hill, New South Wales, Australia
_database_code_amcsd 0000621
10.121 11.070 7.312 99.51 100.51 83.43 C-1
atom     x     y     z occ Biso
Ca1  .0208 .7807 .0772 .95  .58
Mn1  .0208 .7807 .0772 .05  .58
Ca2  .0171 .7806 .5709 .97  .58
Mn2  .0171 .7806 .5709 .03  .58
Ca3  .0144 .4885 .2504 .96  .54
Mn3  .0144 .4885 .2504 .04  .54
Si1  .2265 .9583 .8877      .42
Si2  .2267 .9577 .4537      .44
Si3  .2264 .1707 .2236      .42
Oa1  .1163 .5797 .0381      .76
Oa2  .1169 .5814 .5611      .76
Oa3  .1149 .3141 .7307      .68
Ob1  .1239 .8584 .8745      .81
Ob2  .1230 .8577 .3669      .88
Ob3  .1152 .2864 .2267      .56
Oc1  .2211 .9963 .6785     1.02
Oc2  .1820 .0886 .3704      .70
Oc3  .1827 .0907 .0121      .73
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Wollastonite
Download hom/wollastonite.pdf
Ohashi Y, Finger L W
Download am/vol63/AM63_274.pdf
American Mineralogist 63 (1978) 274-288
The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite,
wollastonite, and the pectolite-schizolite-serandite series
sample Fe-WO, from Scawt Hill, Antrim County, Ireland
_database_code_amcsd 0000622
10.104 11.054 7.305 99.53 100.56 83.44 C-1
atom     x     y     z occ Biso
Ca1  .0212 .7800 .0772 .97  .71
Fe1  .0212 .7800 .0772 .03  .71
Ca2  .0180 .7803 .5712 .97  .73
Fe2  .0180 .7803 .5712 .03  .73
Ca3  .0137 .4889 .2504 .93  .67
Fe3  .0137 .4889 .2504 .07  .67
Si1  .2265 .9585 .8876      .53
Si2  .2266 .9576 .4540      .54
Si3  .2260 .1711 .2237      .52
Oa1  .1164 .5786 .0381     1.00
Oa2  .1168 .5807 .5612      .98
Oa3  .1149 .3142 .7305      .81
Ob1  .1248 .8577 .8750     1.05
Ob2  .1239 .8567 .3657     1.13
Ob3  .1147 .2874 .2271      .67
Oc1  .2201 .9955 .6780     1.29
Oc2  .1811 .0887 .3703      .85
Oc3  .1823 .0912 .0119      .84
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Serandite
Download hom/serandite.pdf
Ohashi Y, Finger L W
Download am/vol63/AM63_274.pdf
American Mineralogist 63 (1978) 274-288
The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite,
wollastonite, and the pectolite-schizolite-serandite series
sample SRN, from Rouma, Island of Los, Guinea
_database_code_amcsd 0000623
9.909 10.667 6.913 99.10 100.51 82.49 C-1
atom     x     y     z occ Biso
Mn1  .0052 .6431 .9062 .66  .80
Ca1  .0052 .6431 .9062 .34  .80
Mn2  .0082 .6416 .4158      .96
Na3  .0462 .8977 .2473     1.58
Si1  .2216 .0616 .0963      .63
Si2  .2216 .0721 .5456      .64
Si3  .2017 .8446 .7597      .64
Oa1  .1157 .4464 .8901      .90
Oa2  .1132 .4406 .3969      .95
Oa3  .1346 .6892 .2133      .89
Ob1  .1336 .1831 .0016     1.06
Ob2  .1430 .1984 .6516      .93
Ob3  .1113 .7273 .7011      .99
Oc1  .1725 .0657 .3090      .88
Oc2  .1581 .9474 .5959      .92
Oc3  .1623 .9318 .9676      .99
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Marshallsussmanite
 
Ohashi Y, Finger L W
Download am/vol63/AM63_274.pdf
American Mineralogist 63 (1978) 274-288
The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite,
wollastonite, and the pectolite-schizolite-serandite series
sample SCH, from Kangerdluarsuk, Julianehaab, Greenland
Locality: Kangerdluarsuk, Julianehaab, Greenland
_database_code_amcsd 0000624
10.059 10.880 6.978 98.84 100.58 82.64 C-1
atom     x     y      z occ Biso
Ca1  .0026 .6485  .9063 .87  .60
Mn1  .0026 .6485  .9063 .13  .60
Mn2  .0068 .6418  .4152 .64  .70
Ca2  .0068 .6418  .4152 .36  .70
Na3  .0480 .8965  .2543     1.52
Si1  .2223 .0583  .0935      .63
Si2  .2221 .0708  .5403      .69
Si3  .2029 .8462  .7543      .67
Oa1  .1168 .4446  .8847      .94
Oa2  .1160 .4415  .4036     1.06
Oa3  .1362 .6905  .2216      .96
Ob1  .1359 .1734 -.0088      .89
Ob2  .1473 .1954  .6472     1.15
Ob3  .1112 .7335  .6957     1.02
Oc1  .1725 .0634  .3039      .90
Oc2  .1594 .9498  .5962      .93
Oc3  .1703 .9270  .9664     1.02
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Berndtite-2T
 
Hazen R M, Finger L W
Download am/vol63/AM63_289.pdf
American Mineralogist 63 (1978) 289-292
The crystal structures and compressibilities of layer minerals at high
pressure.  I. SnS2, berndtite
P = 1 atm
_database_code_amcsd 0000625
3.638 3.638 5.880 90 90 120 P-3m1
atom   x   y    z Biso
Sn     0   0    0  1.4
S    2/3 1/3 -.25  1.8
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Berndtite-2T
 
Hazen R M, Finger L W
Download am/vol63/AM63_289.pdf
American Mineralogist 63 (1978) 289-292
The crystal structures and compressibilities of layer minerals at high
pressure.  I. SnS2, berndtite
P = 12 kbar
_database_code_amcsd 0000626
3.616 3.616 5.680 90 90 120 P-3m1
atom   x   y     z Biso
Sn     0   0     0  1.7
S    2/3 1/3 -.259  1.3
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Berndtite-2T
 
Hazen R M, Finger L W
Download am/vol63/AM63_289.pdf
American Mineralogist 63 (1978) 289-292
The crystal structures and compressibilities of layer minerals at high
pressure.  I. SnS2, berndtite
P = 30 kbar
_database_code_amcsd 0000627
3.605 3.605 5.460 90 90 120 P-3m1
atom   x   y     z Biso
Sn     0   0     0  1.9
S    2/3 1/3 -.271  2.1
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Fluorophlogopite
 
Hazen R M, Finger L W
Download am/vol63/AM63_293.pdf
American Mineralogist 63 (1978) 293-296
The crystal structures and compressibilities of layer minerals at high
pressure. II. Phlogopite and chlorite
P = 35 kbar, sample is from Franklin, New Jersey, USA
_database_code_amcsd 0000628
5.260 9.100 9.791 90 100.68 90 C2/m
atom    x     y    z  occ Biso
Si   .573 .1663 .212 .738  1.0
Al   .573 .1663 .212 .262  1.0
Mg1     0    .5   .5        .2
Mg2     0 .8316   .5        .3
K       0     0    0  .76  1.2
Na      0     0    0  .16  1.2
Ba      0     0    0  .05  1.2
O1   .821  .225 .156       1.3
O2   .498     0 .156       1.3
O3   .649  .166 .393        .6
F    .124     0 .393  .65   .8
OH   .124     0 .393  .35   .8
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Pyrope
Download hom/pyrope.pdf
Hazen R M, Finger L W
Download am/vol63/AM63_297.pdf
American Mineralogist 63 (1978) 297-303
Crystal structures and compressibilities of pyrope and grossular to 60 kbar
P = 1 bar
Locality: synthetic
_database_code_amcsd 0000629
11.456 11.456 11.456 90 90 90 Ia-3d
atom     x     y     z Biso
Mg    .125     0   .25  .70
Al       0     0     0  .31
Si    .375     0   .25  .32
O    .0328 .0502 .6534  .35
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Pyrope
Download hom/pyrope.pdf
Hazen R M, Finger L W
Download am/vol63/AM63_297.pdf
American Mineralogist 63 (1978) 297-303
Crystal structures and compressibilities of pyrope and grossular to 60 kbar
P = 16 kbar
Locality: synthetic
_database_code_amcsd 0000630
11.412 11.412 11.412 90 90 90 Ia-3d
atom     x     y     z Biso
Mg    .125     0   .25  .73
Al       0     0     0  .44
Si    .375     0   .25  .32
O    .0329 .0495 .6532  .24
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Pyrope
Download hom/pyrope.pdf
Hazen R M, Finger L W
Download am/vol63/AM63_297.pdf
American Mineralogist 63 (1978) 297-303
Crystal structures and compressibilities of pyrope and grossular to 60 kbar
P = 31 kbar
Locality: synthetic
_database_code_amcsd 0000631
11.377 11.377 11.377 90 90 90 Ia-3d
atom     x     y     z Biso
Mg    .125     0   .25  .69
Al       0     0     0   .5
Si    .375     0   .25   .3
O    .0327 .0503 .6522   .2
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Pyrope
Download hom/pyrope.pdf
Hazen R M, Finger L W
Download am/vol63/AM63_297.pdf
American Mineralogist 63 (1978) 297-303
Crystal structures and compressibilities of pyrope and grossular to 60 kbar
P = 43 kbar
Locality: synthetic
_database_code_amcsd 0000632
11.352 11.352 11.352 90 90 90 Ia-3d
atom     x     y     z Biso
Mg    .125     0   .25  .78
Al       0     0     0   .2
Si    .375     0   .25   .3
O    .0331 .0503 .6532   .5
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Pyrope
Download hom/pyrope.pdf
Hazen R M, Finger L W
Download am/vol63/AM63_297.pdf
American Mineralogist 63 (1978) 297-303
Crystal structures and compressibilities of pyrope and grossular to 60 kbar
P = 56 kbar
Locality: synthetic
_database_code_amcsd 0000633
11.318 11.318 11.318 90 90 90 Ia-3d
atom     x     y     z Biso
Mg    .125     0   .25   .6
Al       0     0     0   .5
Si    .375     0   .25   .3
O    .0313 .0506 .6535   .9
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Grossular
Download hom/grossular.pdf
Hazen R M, Finger L W
Download am/vol63/AM63_297.pdf
American Mineralogist 63 (1978) 297-303
Crystal structures and compressibilities of pyrope and grossular to 60 kbar
P = 1 bar
Locality: Georgetown, California, USA
_database_code_amcsd 0000634
11.864 11.864 11.864 90 90 90 Ia-3d
atom    x    y     z Biso
Ca   .125    0   .25  .33
Al      0    0     0  .25
Si   .375    0   .25  .29
O    .038 .045 .6518  .35
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Grossular
Download hom/grossular.pdf
Hazen R M, Finger L W
Download am/vol63/AM63_297.pdf
American Mineralogist 63 (1978) 297-303
Crystal structures and compressibilities of pyrope and grossular to 60 kbar
P = 19 kbar
Locality: Georgetown, California, USA
_database_code_amcsd 0000635
11.795 11.795 11.795 90 90 90 Ia-3d
atom     x     y     z Biso
Ca    .125     0   .25   .6
Al       0     0     0  .45
Si    .375     0   .25   .3
O    .0372 .0458 .6516   .5
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Grossular
Download hom/grossular.pdf
Hazen R M, Finger L W
Download am/vol63/AM63_297.pdf
American Mineralogist 63 (1978) 297-303
Crystal structures and compressibilities of pyrope and grossular to 60 kbar
P = 35 kbar
Locality: Georgetown, California, USA
_database_code_amcsd 0000636
11.760 11.760 11.760 90 90 90 Ia-3d
atom     x     y     z Biso
Ca    .125     0   .25   .7
Al       0     0     0   .5
Si    .375     0   .25   .3
O    .0379 .0458 .6518   .5
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Grossular
Download hom/grossular.pdf
Hazen R M, Finger L W
Download am/vol63/AM63_297.pdf
American Mineralogist 63 (1978) 297-303
Crystal structures and compressibilities of pyrope and grossular to 60 kbar
P = 61 kbar
Locality: Georgetown, California, USA
_database_code_amcsd 0000637
11.698 11.698 11.698 90 90 90 Ia-3d
atom     x     y     z Biso
Ca    .125     0   .25   .9
Al       0     0     0   .5
Si    .375     0   .25   .4
O    .0359 .0414 .6496   .4
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Halite
Download hom/halite.pdf
Finger L W, King H E
Download am/vol63/AM63_337.pdf
American Mineralogist 63 (1978) 337-342
A revised method of operation of the single-crystal diamond cell and refinement
of the structure of NaCl at 32 kbar
_database_code_amcsd 0000641
5.4533 5.4533 5.4533 90 90 90 Fm3m
atom  x  y  z Biso
Na    0  0  0 1.46
Cl   .5 .5 .5 1.18
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Zircon
Download hom/zircon.pdf
Hazen R M, Finger L W
Download am/vol64/AM64_196.pdf
American Mineralogist 64 (1979) 196-201
Crystal structure and compressibility of zircon at high pressure
crystal No. 1, 1 atm - before P
_database_code_amcsd 0000697
6.6042 6.6042 5.9796 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z B(1,1) B(2,2)  B(3,3) B(1,2) B(1,3) B(2,3)
Zr   0   .75  .125 .00171 .00171  .00161      0      0      0
Si   0   .25  .375 .00191 .00191 .001857      0      0      0
O    0 .0660 .1951  .0048  .0022   .0020      0      0 -.0006
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Zircon
Download hom/zircon.pdf
Hazen R M, Finger L W
Download am/vol64/AM64_196.pdf
American Mineralogist 64 (1979) 196-201
Crystal structure and compressibility of zircon at high pressure
crystal No. 1, P = 9.8 kbar
_database_code_amcsd 0000698
6.5927 6.5927 5.9742 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Zr   0   .75  .125  .0017  .0017  .0023      0      0      0
Si   0   .25  .375  .0031  .0031  .0022      0      0      0
O    0 .0661 .1962  .0038  .0043  .0020      0      0  .0010
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Zircon
Download hom/zircon.pdf
Hazen R M, Finger L W
Download am/vol64/AM64_196.pdf
American Mineralogist 64 (1979) 196-201
Crystal structure and compressibility of zircon at high pressure
crystal No. 2, P = 17.4 kbar
_database_code_amcsd 0000699
6.5849 6.5849 5.9693 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Zr   0   .75  .125  .0013  .0013  .0023      0      0      0
Si   0   .25  .375  .0020  .0020  .0028      0      0      0
O    0 .0666 .1963  .0054  .0040  .0029      0      0 -.0011
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Zircon
Download hom/zircon.pdf
Hazen R M, Finger L W
Download am/vol64/AM64_196.pdf
American Mineralogist 64 (1979) 196-201
Crystal structure and compressibility of zircon at high pressure
crystal No. 2, P = 23.2 kbar
_database_code_amcsd 0000700
6.5808 6.5808 5.9670 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Zr   0   .75  .125  .0018  .0018  .0020      0      0      0
Si   0   .25  .375  .0021  .0021  .0028      0      0      0
O    0 .0657 .1951  .0055  .0038  .0029      0      0  .0014
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Zircon
Download hom/zircon.pdf
Hazen R M, Finger L W
Download am/vol64/AM64_196.pdf
American Mineralogist 64 (1979) 196-201
Crystal structure and compressibility of zircon at high pressure
crystal No. 1, P = 28.9 kbar
_database_code_amcsd 0000701
6.5737 6.5737 5.9638 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Zr   0   .75  .125  .0017  .0017  .0012      0      0      0
Si   0   .25  .375  .0025  .0025  .0023      0      0      0
O    0 .0654 .1954  .0033  .0029  .0020      0      0 -.0001
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Zircon
Download hom/zircon.pdf
Hazen R M, Finger L W
Download am/vol64/AM64_196.pdf
American Mineralogist 64 (1979) 196-201
Crystal structure and compressibility of zircon at high pressure
crystal No. 2, P = 37.1 kbar
_database_code_amcsd 0000702
6.5650 6.5650 5.9583 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Zr   0   .75  .125  .0019  .0019  .0020      0      0      0
Si   0   .25  .375  .0024  .0024  .0021      0      0      0
O    0 .0656 .1961  .0042  .0040  .0025      0      0  .0012
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Zircon
Download hom/zircon.pdf
Hazen R M, Finger L W
Download am/vol64/AM64_196.pdf
American Mineralogist 64 (1979) 196-201
Crystal structure and compressibility of zircon at high pressure
crystal No. 2, P = 42.0 kbar
_database_code_amcsd 0000703
6.5592 6.5592 5.9553 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Zr   0   .75  .125  .0018  .0018  .0027      0      0      0
Si   0   .25  .375  .0028  .0028  .0027      0      0      0
O    0 .0656 .1960  .0053  .0040  .0043      0      0  .0001
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Zircon
Download hom/zircon.pdf
Hazen R M, Finger L W
Download am/vol64/AM64_196.pdf
American Mineralogist 64 (1979) 196-201
Crystal structure and compressibility of zircon at high pressure
crystal No. 2, P = 48.1 kbar
_database_code_amcsd 0000704
6.5531 6.5531 5.9519 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Zr   0   .75  .125  .0018  .0018  .0021      0      0      0
Si   0   .25  .375  .0017  .0017  .0040      0      0      0
O    0 .0659 .1956  .0040  .0021  .0055      0      0 -.0014
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Ni2SiO4
 
Finger L W, Hazen R M, Yagi T
Download am/vol64/AM64_1002.pdf
American Mineralogist 64 (1979) 1002-1009
Crystal structures and electron densities of nickel and iron silicate spinels at
elevated temperature or pressure
P = 0.001 kbar, T = 23 C
_database_code_amcsd 0000741
8.0442 8.0442 8.0442 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ni      .5    .5    .5 .00096 .00096 .00096 -.00005 -.00005 -.00005
Si    .125  .125  .125 .00076 .00076 .00076       0       0       0
O    .2439 .2439 .2439 .00130 .00130 .00130 -.00015 -.00015 -.00015
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Ni2SiO4
 
Finger L W, Hazen R M, Yagi T
Download am/vol64/AM64_1002.pdf
American Mineralogist 64 (1979) 1002-1009
Crystal structures and electron densities of nickel and iron silicate spinels at
elevated temperature or pressure
P = 0.001 kbar, T = 700 C
_database_code_amcsd 0000742
8.095 8.095 8.095 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z Biso
Ni      .5    .5    .5 1.14
Si    .125  .125  .125 0.87
O    .2435 .2435 .2435 1.21
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Ni2SiO4
 
Finger L W, Hazen R M, Yagi T
Download am/vol64/AM64_1002.pdf
American Mineralogist 64 (1979) 1002-1009
Crystal structures and electron densities of nickel and iron silicate spinels at
elevated temperature or pressure
P = 11.2 kbar, T = 23 C
_database_code_amcsd 0000743
8.0302 8.0302 8.0302 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z Biso
Ni      .5    .5    .5 0.54
Si    .125  .125  .125 0.44
O    .2440 .2440 .2440 0.65
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Ni2SiO4
 
Finger L W, Hazen R M, Yagi T
Download am/vol64/AM64_1002.pdf
American Mineralogist 64 (1979) 1002-1009
Crystal structures and electron densities of nickel and iron silicate spinels at
elevated temperature or pressure
P = 22.5 kbar, T = 23 C
_database_code_amcsd 0000744
8.0170 8.0170 8.0170 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z Biso
Ni      .5    .5    .5 0.43
Si    .125  .125  .125 0.39
O    .2441 .2441 .2441 0.42
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Ni2SiO4
 
Finger L W, Hazen R M, Yagi T
Download am/vol64/AM64_1002.pdf
American Mineralogist 64 (1979) 1002-1009
Crystal structures and electron densities of nickel and iron silicate spinels at
elevated temperature or pressure
P = 31.0 kbar, T = 23 C
_database_code_amcsd 0000745
8.0086 8.0086 8.0086 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z Biso
Ni      .5    .5    .5 0.39
Si    .125  .125  .125 0.26
O    .2442 .2442 .2442 0.45
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Ni2SiO4
 
Finger L W, Hazen R M, Yagi T
Download am/vol64/AM64_1002.pdf
American Mineralogist 64 (1979) 1002-1009
Crystal structures and electron densities of nickel and iron silicate spinels at
elevated temperature or pressure
P = 36.5 kbar, T = 23 C
_database_code_amcsd 0000746
8.0036 8.0036 8.0036 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z Biso
Ni      .5    .5    .5 0.45
Si    .125  .125  .125 0.35
O    .2445 .2445 .2445 0.48
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Ni2SiO4
 
Finger L W, Hazen R M, Yagi T
Download am/vol64/AM64_1002.pdf
American Mineralogist 64 (1979) 1002-1009
Crystal structures and electron densities of nickel and iron silicate spinels at
elevated temperature or pressure
P = 38.2 kbar, T = 23 C
_database_code_amcsd 0000747
8.0014 8.0014 8.0014 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z Biso
Ni      .5    .5    .5 0.51
Si    .125  .125  .125 0.53
O    .2450 .2450 .2450 0.78
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Santaclaraite
Download hom/santaclaraite.pdf
Ohashi Y, Finger L W
Download am/vol66/AM66_154.pdf
American Mineralogist 66 (1981) 154-168
The crystal structure of santaclaraite, CaMn4[Si5O14(OH)](OH)*H2O: The role of
hydrogen atoms in the pyroxenoid structure
Note: gamma angle revised according to Am Min 66 (1981) 1281
_database_code_amcsd 0000807
10.273 11.910 12.001 105.77 110.64 89.13 I-1
atom      x      y      z occ Biso
Mn1  .01041 .03761 .87646     0.64
Mn2  .00534 .11316 .62112     0.52
Mn3  .02109 .83376 .63081 .99 0.62
Ca3  .02109 .83376 .63081 .01 0.62
Mn4  .00166 .24218 .11853 .95 0.56
Mg4  .00166 .24218 .11853 .05 0.56
Ca5  .01957 .31307 .86949 .91 0.70
Mn5  .01957 .31307 .86949 .09 0.70
Si1   .2092  .5836  .5776     0.41
Si2   .2203  .6605  .3564     0.44
Si3   .2256  .4693  .1212     0.40
Si4   .2101  .5305  .8810     0.40
Si5   .1953  .3531  .6409     0.39
OA1   .1270  .8910  .8386     0.66
OA2   .1115  .8140  .0865     0.65
OA3   .1071  .0210  .3269     0.62
OA4   .1222  .9548  .5760     0.60
OA5   .1366  .1528  .8169     0.56
OhB1  .1204  .6740  .6437     0.74
OB2   .1316  .7672  .3327     0.73
OB3   .1536  .3399  .0887     0.70
OB4   .1363  .6393  .8435     0.87
OB5   .1068  .2307  .5620     0.62
OC1   .1740  .5938  .4398     0.72
OC2   .1683  .5646  .2155     0.68
OC3   .1602  .5011  .9873     0.63
OC4   .1549  .4076  .7663     0.63
OC5   .1575  .4485  .5603     0.67
OhD1  .1041  .0863  .0802     0.75
OWD2  .1293  .2764  .3267     0.90
H1     .101   .655   .702
H2     .181   .089   .116
H3     .218   .248   .362
H4     .137   .335   .406
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Mica
 
Hazen R M, Finger L W, Velde D
Download am/vol66/AM66_586.pdf
American Mineralogist 66 (1981) 586-591
Crystal structure of a silica- and alkali-rich trioctahedral mica
_database_code_amcsd 0000836
5.329 9.230 10.219 90 100 90 C2/m
atom     x     y     z  occ B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3)  B(2,3)
Si   .5749 .1667 .2255 .828 0.0082 0.0022 0.0023       0 0.0007       0
Fe   .5749 .1667 .2255 .172 0.0082 0.0022 0.0023       0 0.0007 -.00010
Mg1      0    .5    .5 .888 0.0063 0.0012 0.0026       0 0.0008       0
Li1      0    .5    .5 .075 0.0063 0.0012 0.0026       0 0.0008       0
Na1      0    .5    .5 .037 0.0063 0.0012 0.0026       0 0.0008       0
Mg2      0 .8337    .5 .888 0.0061 0.0019 0.0025       0 0.0007       0
Li2      0 .8337    .5 .075 0.0061 0.0019 0.0025       0 0.0007       0
Na2      0 .8337    .5 .037 0.0061 0.0019 0.0025       0 0.0007       0
K        0     0     0      0.0227 0.0068 0.0057       0 0.0016       0
O1   .8198 .2355 .1672      0.0236 0.0097 0.0042 -.00360 0.0012 -.00030
O2   .5264     0 .1669      0.0347 0.0066 0.0041       0 0.0011       0
O3   .6298 .1670 .3901      0.0096 0.0026 0.0027 -.00010 0.0006       0
F    .1336     0 .3992      0.0113 0.0035 0.0027       0 0.0007       0
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Gillespite
Download hom/gillespite.pdf
Hazen R M, Finger L W
Download am/vol68/AM68_595.pdf
American Mineralogist 68 (1983) 595-603
High-pressure and high-temperature crystallographic study of the gillespite I-II
phase transition
P = 1 bar
Locality: Fresno Co, California, USA
_database_code_amcsd 0000897
7.51605 7.51605 16.0759 90 90 90 *P4/ncc
.25 -.25 0
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3)  B(2,3)
Ba     .25   .75     0 .00498 .00498 .00077       0      0       0
Fe     .25   .25 .0919 .00240 .00240 .00138       0      0       0
Si   .5196 .9354 .1549 .00259 .00262 .00096 -.00004 .00025 -.00025
O1   .4740 .9740   .25  .0144  .0144  .0017  -.0048  .0025  -.0025
O2   .7228 .9966 .1375  .0032  .0088  .0017  -.0005      0   .0007
O3   .3905 .0265 .0902  .0057  .0039  .0026   .0015 -.0020  -.0004
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Gillespite
Download hom/gillespite.pdf
Hazen R M, Finger L W
Download am/vol68/AM68_595.pdf
American Mineralogist 68 (1983) 595-603
High-pressure and high-temperature crystallographic study of the gillespite I-II
phase transition
P = 9 kbar
Locality: Fresno Co, California, USA
_database_code_amcsd 0000898
7.492 7.492 15.943 90 90 90 *P4/ncc
.25 -.25 0
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ba     .25   .75     0 0.0060 0.0060 0.0017      0      0      0
Fe     .25   .25 .0908 0.0032 0.0032 0.0014      0      0      0
Si   .5195 .9365 .1550 0.0029 0.0029 0.0023 -.0005 0.0001 -.0003
O1   .4726 .9726   .25  0.015  0.015  0.007  0.001  0.005  -.005
O2   .7232 .9978 .1358 0.0030 0.0099 0.0042 -.0009 -.0005 0.0016
O3   .3907 .0292 .0926 0.0085 0.0060 0.0001 0.0009 -.0023 0.0007
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Gillespite
Download hom/gillespite.pdf
Hazen R M, Finger L W
Download am/vol68/AM68_595.pdf
American Mineralogist 68 (1983) 595-603
High-pressure and high-temperature crystallographic study of the gillespite I-II
phase transition
P = 21 kbar
Locality: Fresno Co, California, USA
_database_code_amcsd 0000899
7.4985 7.3223 7.920 90 90 90 P2_12_12
atom     x     y      z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ba       0     0 -.0267       .0042 .00051  .0056 -.0023      0      0
Fe      .5     0  .1846       .0026  .0027  .0048 -.0005      0      0
Si1  .2186 .6865  .3276       .0033  .0029   .004  .0004  -.002   .000
Si2  .1868 .2564  .2946       .0020  .0023   .016 -.0003   .001  -.002
O1   .2628 .1829  .4741        .007   .009    .06  .0006  -.001  -.006
O2   .2146 .4763  .2761  1.3
O3   .9727 .2219  .2686  1.4
O4   .6285 .2241  .2400  1.2
O5   .2813 .1563  .1401  1.0
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Gillespite
Download hom/gillespite.pdf
Hazen R M, Finger L W
Download am/vol68/AM68_595.pdf
American Mineralogist 68 (1983) 595-603
High-pressure and high-temperature crystallographic study of the gillespite I-II
phase transition
Note O2 y-coordinate changed to reproduce reported bond lengths
P = 45 kbar
Locality: Fresno Co, California, USA
_database_code_amcsd 0000900
7.445 7.224 7.783 90 90 90 P2_12_12
atom     x     y      z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ba       0     0 -.0324       .0036  .0043  .0016 -.0017      0      0
Fe      .5     0 .18400       .0026  .0021  .0100 -.0003      0      0
Si1  .2147 .6875  .3374       .0023  .0022  .0068  .0003 -.0006 -.0010
Si2  .1872 .2542  .2874       .0023  .0021  .0120 -.0002 -.0006 -.0011
O1   .2704 .1813  .4504        .014   .012   .008   .003  -.003   .002
O2   .2065 .4789  .2634  1.1
O3   .9727 .2105  .2812  1.0
O4   .6231 .2256  .2404  1.0
O5   .2810 .1572  .1296  0.8
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Bannermanite
Download hom/bannermanite.pdf
Hughes J M, Finger L W
Download am/vol68/AM68_634.pdf
American Mineralogist 68 (1983) 634-641
Bannermanite, a new sodium-potassium vanadate isostructural with beta-Na_xV6O15
_database_code_amcsd 0000903
15.413 3.615 10.066 90 109.29 90 C2/m
atom     x y     z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Na    .002 0  .411 .38  .0017    .04   .006      0   .001      0
V1   .3370 0 .1030      .0011   .009  .0029      0  .0012      0
V2   .1163 0 .1176      .0008   .007  .0020      0  .0008      0
V3   .2873 0 .4100      .0013   .014  .0024      0  .0010      0
O1       0 0     0      .0020   .007   .004      0  .0006      0
O2   .8171 0  .058      .0017   .004   .003      0  .0017      0
O3   .6342 0  .078      .0014   .012   .004      0  .0022      0
O4   .4354 0  .218      .0021    .03   .003      0  .0006      0
O5   .2618 0  .221      .0017    .04   .002      0  .0012      0
O6   .1070 0  .272      .0014   .020   .005      0  .0019      0
O7   .7554 0  .426      .0037   .002   .003      0  .0027      0
O8   .3952 0  .469      .0020    .06   .004      0  .0012      0
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Andalusite
Download hom/andalusite.pdf
Ralph R L, Finger L W, Hazen R M, Ghose S
Download am/vol69/AM69_513.pdf
American Mineralogist 69 (1984) 513-519
Compressibility and crystal structure of andalusite at high pressure
12 kbar continuous-scan
_database_code_amcsd 0000938
7.7599 7.8735 5.544 90 90 90 Pnnm
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Al1      0     0 .2414 0.0031 0.0020 0.0058 0.0004      0      0
Al2  .3593 .1390    .5 0.0022 0.0019 0.0054 0.0001      0      0
Si   .2461 .2515     0 0.0019 0.0020 0.0041 0.0002      0      0
OA   .4222 .3631    .5 0.0034 0.0016 0.0059 -.0001      0      0
OB   .4247 .3621     0 0.0030 0.0022 0.0060 -.0005      0      0
OC   .1034 .4004     0 0.0018 0.0027 0.0059 0.0001      0      0
OD   .2298 .1337 .2389 0.0024 0.0032 0.0036 -.0005 -.0001 0.0002
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Andalusite
Download hom/andalusite.pdf
Ralph R L, Finger L W, Hazen R M, Ghose S
Download am/vol69/AM69_513.pdf
American Mineralogist 69 (1984) 513-519
Compressibility and crystal structure of andalusite at high pressure
12 kbar step-scan
_database_code_amcsd 0000939
7.760 7.873 5.544 90 90 90 Pnnm
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Al1      0     0 .2416 0.0026 0.0017 0.0035 0.0004      0      0
Al2  .3702 .1391    .5 0.0014 0.0015 0.0046 -.0003      0      0
Si   .2459 .2514     0 0.0015 0.0012 0.0041 -.0002      0      0
OA   .4221 .3634    .5 0.0024 0.0021 0.0009 -.0003      0      0
OB   .4249 .3623     0 0.0026 0.0020 0.0026 0.0007      0      0
OC   .1031 .4000     0 0.0015 0.0013 0.0066 -.0003      0      0
OD   .2303 .1327 .2389 0.0025 0.0018 0.0045 0.0000 -.0007  .0010
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Andalusite
Download hom/andalusite.pdf
Ralph R L, Finger L W, Hazen R M, Ghose S
Download am/vol69/AM69_513.pdf
American Mineralogist 69 (1984) 513-519
Compressibility and crystal structure of andalusite at high pressure
25 kbar step-scan
_database_code_amcsd 0000940
7.7382 7.8571 5.5338 90 90 90 Pnnm
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Al1      0     0 .2419 0.0036 0.0026 0.0007 0.0009      0      0
Al2  .3702 .1386    .5 0.0022 0.0020 0.0052 -.0003      0      0
Si   .2460 .2505     0 0.0019 0.0019 0.0047      0      0      0
OA   .4220 .3632    .5 0.0025 0.0027 0.0066 0.0004      0      0
OB   .4260 .3608     0 0.0025 0.0035 0.0017 -.0009      0      0
OC   .1031 .3999     0 0.0036 0.0025 0.0068 -.0012      0      0
OD   .2303 .1324 .2387 0.0030 0.0030 0.0017 -.0004 -.0003  .0000
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Andalusite
Download hom/andalusite.pdf
Ralph R L, Finger L W, Hazen R M, Ghose S
Download am/vol69/AM69_513.pdf
American Mineralogist 69 (1984) 513-519
Compressibility and crystal structure of andalusite at high pressure
37 kbar continuous scan
_database_code_amcsd 0000941
7.7049 7.8375 5.5262 90 90 90 Pnnm
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Al1      0     0 .2414 0.0029 0.0018 0.0013 0.0001      0      0
Al2  .3699 .1387    .5 0.0016 0.0020 0.0022 0.0004      0      0
Si   .2467   .25     0 0.0012 0.0015 0.0050 0.0001      0      0
OA   .4203 .3639    .5 0.0024 0.0019 0.0027 -.0011      0      0
OB   .4269 .3598     0 0.0027 0.0021 0.0037 -.0002      0      0
OC   .1034 .4008     0 0.0021 0.0010 0.0065 0.0001      0      0
OD   .2296 .1308 .2399 0.0024 0.0020 0.0033 -.0003 -.0010  .0010
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Fingerite
Download hom/fingerite.pdf
Finger L W
Download am/vol70/AM70_197.pdf
American Mineralogist 70 (1985) 197-199
Fingerite Cu11O2(VO4)6: a new vanadium sublimate from Izalco Volcano, El
Salvador: crystal structure
_database_code_amcsd 0000975
8.158 8.269 8.044 107.1 91.4 106.4 P-1
atom      x      y     z Biso
Cu1       0      0     0  .56
Cu2    .841  .1455 .7221  .64
Cu3   .7046  .3372 .5008  .57
Cu4   .5807  .5078 .2771  .71
Cu5   .7845  .2522 .1266   .6
Cu6   .3711   .146 .1485 1.12
V1    .9025  .7537 .5675  .41
V2    .1871  .4376 .0781  .38
V3    .5887  .9348 .2667  .39
O1    .7055  .5757 .5131  .64
O2    .7876  .4785 .0891   .7
O3    .3628    .37 .1138  .74
O4    .8183  .3911 .7404  .68
O5   -.0003  .2491   .02  .57
O6    .9502  .3256 .3768  .82
O7    .3804  .9268 .1814  .61
O8    .7287 -.0093  .115  .65
O9    .1243   .073 .2405  .61
O10   .4024  .7224 .7369  .53
O11   .3323  .9133 .5331  .72
O12   .4286  .2645 .7179 1.05
O13   .9546  .8185 .3937  .78
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Euclase
Download hom/euclase.pdf
Hazen R M, Au A Y, Finger L W
Download am/vol71/AM71_977.pdf
American Mineralogist 71 (1986) 977-984
High-pressure crystal chemistry of beryl (Be3Al2Si6O18) and euclase (BeAlSiO4OH)
Sample: Pressure = .001 kbar
_database_code_amcsd 0001036
4.780 14.322 4.6335 90 100.310 90 P2_1/a
atom      x      y      z Biso
Si   .17752 .10027 .53639  .39
Al   .24877 .44470 .95708  .45
Be    .1741  .3006  .4571  .60
O1    .3818  .0324  .7630  .52
O2    .3800  .3770  .6521  .50
O3    .3431  .1998  .5248  .53
O4    .1006  .0531  .2113  .50
O5    .1596  .3320  .1206  .71
H      .063   .302   .011  2.4
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Euclase
Download hom/euclase.pdf
Hazen R M, Au A Y, Finger L W
Download am/vol71/AM71_977.pdf
American Mineralogist 71 (1986) 977-984
High-pressure crystal chemistry of beryl (Be3Al2Si6O18) and euclase (BeAlSiO4OH)
Sample: Pressure = 21 kbar
_database_code_amcsd 0001037
4.759 14.255 4.612 90 100.24 90 P2_1/a
atom     x     y     z Biso
Si   .1784 .1002 .5359  .58
Al   .2477 .4441 .9576  .70
Be   .1707 .2985 .4573  1.0
O1   .3831 .0324 .7592  .69
O2   .3790 .3772 .6489  .67
O3   .3445 .1966 .5291  .65
O4   .1010 .0542 .2096  .67
O5   .1586 .3297 .1156  .81
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Euclase
Download hom/euclase.pdf
Hazen R M, Au A Y, Finger L W
Download am/vol71/AM71_977.pdf
American Mineralogist 71 (1986) 977-984
High-pressure crystal chemistry of beryl (Be3Al2Si6O18) and euclase (BeAlSiO4OH)
Sample: Pressure = 42 kbar
_database_code_amcsd 0001038
4.746 14.189 4.599 90 100.18 90 P2_1/a
atom     x     y     z Biso
Si   .1784 .1007 .5364  .74
Al   .2481 .4433 .9573  .80
Be   .1697 .3038 .4550   .9
O1   .3818 .0323 .7611  .01
O2   .3754 .3783 .6487  .76
O3   .3439 .1984 .5303  .67
O4   .1031 .0543 .2101  .79
O5   .1562 .3295 .1175  .91
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Euclase
Download hom/euclase.pdf
Hazen R M, Au A Y, Finger L W
Download am/vol71/AM71_977.pdf
American Mineralogist 71 (1986) 977-984
High-pressure crystal chemistry of beryl (Be3Al2Si6O18) and euclase (BeAlSiO4OH)
Sample: Pressure = 62 kbar
_database_code_amcsd 0001039
4.730 14.136 4.580 90 100.16 90 P2_1/a
atom     x     y     z Biso
Si   .1793 .1002 .5359  .64
Al   .2481 .4428 .9582  .68
Be   .1719 .3029 .4524   .9
O1   .3840 .0320 .7609  .94
O2   .3758 .3780 .6484  .75
O3   .3463 .1990 .5313  .65
O4   .1042 .0563 .2074  .70
O5   .1558 .3286 .1144  .74
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Beryl
Download hom/beryl.pdf
Hazen R M, Au A Y, Finger L W
Download am/vol71/AM71_977.pdf
American Mineralogist 71 (1986) 977-984
High-pressure crystal chemistry of beryl (Be3Al2Si6O18) and euclase (BeAlSiO4OH)
Sample: Pressure = .001 kbar
_database_code_amcsd 0001040
9.208 9.208 9.188 90 90 120 P6/mcc
atom     x     y     z Biso
Be      .5     0   .25  .57
Al     1/3   2/3   .25  .51
Si   .3876 .1159     0  .44
O1   .3103 .2369     0  .82
O2   .4985 .1456 .1453  .68
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Beryl
Download hom/beryl.pdf
Hazen R M, Au A Y, Finger L W
Download am/vol71/AM71_977.pdf
American Mineralogist 71 (1986) 977-984
High-pressure crystal chemistry of beryl (Be3Al2Si6O18) and euclase (BeAlSiO4OH)
Sample: Pressure = 18 kbar
_database_code_amcsd 0001041
9.179 9.179 9.157 90 90 120 P6/mcc
atom     x     y     z Biso
Be      .5     0   .25   .3
Al     1/3   2/3   .25   .9
Si   .3882 .1155     0  .68
O1   .3122 .2376     0  .58
O2   .4987 .1459 .1449  .78
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Beryl
Download hom/beryl.pdf
Hazen R M, Au A Y, Finger L W
Download am/vol71/AM71_977.pdf
American Mineralogist 71 (1986) 977-984
High-pressure crystal chemistry of beryl (Be3Al2Si6O18) and euclase (BeAlSiO4OH)
Sample: Pressure = 36 kbar
_database_code_amcsd 0001042
9.153 9.153 9.119 90 90 120 P6/mcc
atom     x     y     z Biso
Be      .5     0   .25   .4
Al     1/3   2/3   .25  1.1
Si   .3883 .1161     0  .87
O1   .3111 .2371     0 1.06
O2   .4984 .1450 .1447  .98
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Beryl
Download hom/beryl.pdf
Hazen R M, Au A Y, Finger L W
Download am/vol71/AM71_977.pdf
American Mineralogist 71 (1986) 977-984
High-pressure crystal chemistry of beryl (Be3Al2Si6O18) and euclase (BeAlSiO4OH)
Sample: Pressure = 57 kbar
_database_code_amcsd 0001043
9.127 9.127 9.064 90 90 120 P6/mcc
atom     x     y     z Biso
Be      .5     0   .25   .8
Al     1/3   2/3   .25  1.0
Si   .3893 .1166     0  .95
O1   .3107 .2366     0  .30
O2   .4992 .1452 .1470  .72
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Monticellite
Download hom/monticellite.pdf
Sharp Z D, Hazen R M, Finger L W
Download am/vol72/AM72_748.pdf
American Mineralogist 72 (1987) 748-755
High-pressure crystal chemistry of monticellite, CaMgSiO4
Sample: P = .001 kbar
Note: O1x changed to reproduce its bond lengths
_database_code_amcsd 0001096
4.821 11.105 6.381 90 90 90 Pbnm
atom     x     y     z Biso
Mg1      0     0     0 1.04
Ca2  .9774 .2771   .25 1.01
Si   .4111 .0823   .25  .96
O1   .7374 .0773   .25 1.17
O2   .2523 .4494   .25 1.04
O3   .2728 .1470 .0467 1.14
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Monticellite
Download hom/monticellite.pdf
Sharp Z D, Hazen R M, Finger L W
Download am/vol72/AM72_748.pdf
American Mineralogist 72 (1987) 748-755
High-pressure crystal chemistry of monticellite, CaMgSiO4
Sample: P = 11.1 kbar, collected with 4-mm-diameter apertures
_database_code_amcsd 0001097
4.812 11.051 6.364 90 90 90 Pbnm
atom     x     y     z Biso
Mg1      0     0     0 1.43
Ca2  .9770 .2764   .25 1.32
Si   .4122 .0811   .25 1.25
O1   .7462 .0775   .25 1.61
O2   .2472 .4478   .25 1.40
O3   .2714 .1479 .0455 1.34
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Monticellite
Download hom/monticellite.pdf
Sharp Z D, Hazen R M, Finger L W
Download am/vol72/AM72_748.pdf
American Mineralogist 72 (1987) 748-755
High-pressure crystal chemistry of monticellite, CaMgSiO4
Sample: P = 11.1 kbar, collected with 8-mm-diameter apertures
_database_code_amcsd 0001098
4.812 11.051 6.364 90 90 90 Pbnm
atom     x     y     z Biso
Mg1      0     0     0 1.13
Ca2  .9766 .2763   .25  .99
Si   .4099 .0812   .25  .82
O1   .7481 .0769   .25 1.22
O2   .2458 .4484   .25  .88
O3   .2741 .1465 .0444  .84
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Monticellite
Download hom/monticellite.pdf
Sharp Z D, Hazen R M, Finger L W
Download am/vol72/AM72_748.pdf
American Mineralogist 72 (1987) 748-755
High-pressure crystal chemistry of monticellite, CaMgSiO4
Sample: P = 20.7 kbar
_database_code_amcsd 0001099
4.800 11.004 6.346 90 90 90 Pbnm
atom     x     y     z Biso
Mg1      0     0     0  .93
Ca2  .9748 .2766   .25 1.00
Si   .4116 .0801   .25  .86
O1   .7412 .0773   .25 1.22
O2   .2464 .4477   .25 1.15
O3   .2722 .1482 .0447 1.14
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Monticellite
Download hom/monticellite.pdf
Sharp Z D, Hazen R M, Finger L W
Download am/vol72/AM72_748.pdf
American Mineralogist 72 (1987) 748-755
High-pressure crystal chemistry of monticellite, CaMgSiO4
Sample: P = 29.1 kbar
Note: Cannot reproduce many of the published bond lengths
_database_code_amcsd 0001100
4.793 10.971 6.335 90 90 90 Pbnm
atom     x     y     z Biso
Mg1      0     0     0 1.03
Ca2  .9751 .2765   .25  .98
Si   .4117 .0811   .25  .81
O1   .7389 .0766   .25 1.57
O2   .2514 .4483   .25  .87
O3   .2731 .1471 .0453 1.20
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Monticellite
Download hom/monticellite.pdf
Sharp Z D, Hazen R M, Finger L W
Download am/vol72/AM72_748.pdf
American Mineralogist 72 (1987) 748-755
High-pressure crystal chemistry of monticellite, CaMgSiO4
Sample; P = 41.2 kbar
_database_code_amcsd 0001101
4.779 10.922 6.317 90 90 90 Pbnm
atom     x     y     z Biso
Mg       0     0     0  .95
Ca   .9746 .2761   .25 1.02
Si   .4102 .0807   .25  .93
O1   .7434 .0776   .25 1.32
O2   .2490 .4471   .25  .77
O3   .2737 .1476 .0474 1.02
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Monticellite
Download hom/monticellite.pdf
Sharp Z D, Hazen R M, Finger L W
Download am/vol72/AM72_748.pdf
American Mineralogist 72 (1987) 748-755
High-pressure crystal chemistry of monticellite, CaMgSiO4
Sample: P = 53.0 kbar
_database_code_amcsd 0001102
4.770 10.882 6.305 90 90 90 Pbnm
atom     x     y     z Biso
Mg       0     0     0 1.06
Ca   .9744 .2754   .25 1.02
Si   .4117 .0807   .25  .88
O1   .7473 .0770   .25 1.32
O2   .2474 .4456   .25 1.17
O3   .2723 .1472 .0449  .92
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Monticellite
Download hom/monticellite.pdf
Sharp Z D, Hazen R M, Finger L W
Download am/vol72/AM72_748.pdf
American Mineralogist 72 (1987) 748-755
High-pressure crystal chemistry of monticellite, CaMgSiO4
Sample: P = 61.7 kbar
_database_code_amcsd 0001103
4.763 10.849 6.294 90 90 90 Pbnm
atom     x     y     z  Biso
Mg       0     0     0   .86
Ca   .9733 .2757   .25   .94
Si   .4134 .0807   .25   .77
O1   .7477 .0760   .25  1.42
O2   .2476 .4461   .25  1.11
O3   .2715 .1476 .0450 1.057
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Andradite
Download hom/andradite.pdf
Hazen R M, Finger L W
Download am/vol74/AM74_352.pdf
American Mineralogist 74 (1989) 352-359
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for
high-pressure diffraction experiments
sample in air
_database_code_amcsd 0001207
12.031 12.031 12.031 90 90 90 Ia-3d
atom     x     y     z Biso
Si    .375     0   .25 0.54
Fe       0     0     0 0.57
Ca    .125     0   .25 0.66
O    .0395 .0488 .6556 0.60
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Andradite
Download hom/andradite.pdf
Hazen R M, Finger L W
Download am/vol74/AM74_352.pdf
American Mineralogist 74 (1989) 352-359
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for
high-pressure diffraction experiments
P = 2.0 GPa
_database_code_amcsd 0001208
11.992 11.992 11.992 90 90 90 Ia-3d
atom     x     y     z Biso
Si    .375     0   .25 0.54
Fe       0     0     0 0.57
Ca    .125     0   .25 0.66
O    .0384 .0504 .6577 0.60
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Andradite
Download hom/andradite.pdf
Hazen R M, Finger L W
Download am/vol74/AM74_352.pdf
American Mineralogist 74 (1989) 352-359
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for
high-pressure diffraction experiments
P = 3.0 GPa
_database_code_amcsd 0001209
11.9546 11.9546 11.9546 90 90 90 Ia-3d
atom     x     y     z Biso
Si    .375     0   .25 0.54
Fe       0     0     0 0.57
Ca    .125     0   .25 0.66
O    .0388 .0498 .6559 0.60
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Andradite
Download hom/andradite.pdf
Hazen R M, Finger L W
Download am/vol74/AM74_352.pdf
American Mineralogist 74 (1989) 352-359
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for
high-pressure diffraction experiments
P = 5.0 GPa
_database_code_amcsd 0001210
11.915 11.915 11.915 90 90 90 Ia-3d
atom     x     y     z Biso
Si    .375     0   .25 0.54
Fe       0     0     0 0.57
Ca    .125     0   .25 0.66
O    .0392 .0504 .6566 0.60
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Andradite
Download hom/andradite.pdf
Hazen R M, Finger L W
Download am/vol74/AM74_352.pdf
American Mineralogist 74 (1989) 352-359
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for
high-pressure diffraction experiments
P = 12.5 GPa
_database_code_amcsd 0001211
11.785 11.785 11.785 90 90 90 Ia-3d
atom     x     y     z Biso
Si    .375     0   .25 0.54
Fe       0     0     0 0.57
Ca    .125     0   .25 0.66
O    .0395 .0510 .6561 0.60
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Andradite
Download hom/andradite.pdf
Hazen R M, Finger L W
Download am/vol74/AM74_352.pdf
American Mineralogist 74 (1989) 352-359
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for
high-pressure diffraction experiments
P = 19.0 GPa
_database_code_amcsd 0001212
11.669 11.669 11.669 90 90 90 Ia-3d
atom     x     y     z Biso
Si    .375     0   .25 0.54
Fe       0     0     0 0.57
Ca    .125     0   .25 0.66
O    .0365 .0479 .6581 0.60
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Pyrope
Download hom/pyrope.pdf
Hazen R M, Finger L W
Download am/vol74/AM74_352.pdf
American Mineralogist 74 (1989) 352-359
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for
high-pressure diffraction experiments
sample in air
_database_code_amcsd 0001213
11.548 11.548 11.548 90 90 90 Ia-3d
atom     x     y     z  occ B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3)  B(2,3)
Si    .375     0   .25 .972 .00150 .00124 .00124      0       0       0
Al    .375     0   .25 .028 .00150 .00124 .00124      0       0       0
Al       0     0     0 .933 .00124 .00124 .00124 .00008  .00008  .00008
Mg       0     0     0 .050 .00124 .00124 .00124 .00008  .00008  .00008
Fe       0     0     0 .005 .00124 .00124 .00124 .00008  .00008  .00008
Ti       0     0     0 .012 .00124 .00124 .00124 .00008  .00008  .00008
Mg    .125     0   .25 .634 .00121 .00214 .00214 .00028  .00028  .00028
Ca    .125     0   .25 .130 .00121 .00214 .00214 .00028  .00028  .00028
Fe    .125     0   .25 .216 .00121 .00214 .00214 .00028  .00028  .00028
Mn    .125     0   .25 .007 .00121 .00214 .00214 .00028  .00028  .00028
O    .0341 .0490 .6530      .00203 .00169 .00161 .00002 -.00002 -.00013
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Pyrope
Download hom/pyrope.pdf
Hazen R M, Finger L W
Download am/vol74/AM74_352.pdf
American Mineralogist 74 (1989) 352-359
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for
high-pressure diffraction experiments
P = 2.15 GPa, conventinal refinement
_database_code_amcsd 0001214
11.493 11.493 11.493 90 90 90 Ia-3d
atom     x     y     z  occ Biso
Si    .375     0   .25 .972 0.71
Al    .375     0   .25 .028 0.71
Al       0     0     0 .933 0.66
Mg       0     0     0 .050 0.66
Fe       0     0     0 .005 0.66
Ti       0     0     0 .012 0.66
Mg    .125     0   .25 .634 0.95
Ca    .125     0   .25 .130 0.95
Fe    .125     0   .25 .216 0.95
Mn    .125     0   .25 .007 0.95
O    .0345 .0497 .6519      0.95
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Pyrope
Download hom/pyrope.pdf
Hazen R M, Finger L W
Download am/vol74/AM74_352.pdf
American Mineralogist 74 (1989) 352-359
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for
high-pressure diffraction experiments
P = 2.15 GPa, selected data refinement
_database_code_amcsd 0001215
11.493 11.493 11.493 90 90 90 Ia-3d
atom     x     y     z  occ Biso
Si    .375     0   .25 .972 0.71
Al    .375     0   .25 .028 0.71
Al       0     0     0 .933 0.66
Mg       0     0     0 .050 0.66
Fe       0     0     0 .005 0.66
Ti       0     0     0 .012 0.66
Mg    .125     0   .25 .634 0.95
Ca    .125     0   .25 .130 0.95
Fe    .125     0   .25 .216 0.95
Mn    .125     0   .25 .007 0.95
O    .0352 .0477 .6525      0.95
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MgSiO3
 
Angel R J, Finger L W, Hazen R M, Kanzaki M, Weidner D J, Liebermann R C, Veblen D R
Download am/vol74/AM74_509.pdf
American Mineralogist 74 (1989) 509-512
Structure and twinning of single-crystal MgSiO3 garnet synthesized at 17 GPa and 1800 C
Note: majoritic or majorite-like
_database_code_amcsd 0001231
11.501 11.501 11.480 90 90 90 *I4_1/a
.5 .25 .125
atom       x      y     z occ Biso
MgD1   .1253  .0112 .2587     1.33
MgD2       0    .25 .6258     1.54
MgOc1      0      0    .5  .8  .22
SiOc1      0      0    .5  .2  .22
MgOc2      0      0     0  .2  .22
SiOc2      0      0     0  .8  .22
SiT1       0    .25 .3750     1.03
SiT2       0    .25 .8750      .37
SiT3   .1249  .0065 .7544      .53
O1     .0282  .0550 .6633      .88
O2     .0380 -.0471 .8562     1.31
O3     .2195  .1023 .8021     1.28
O4     .2150 -.0894 .7000      .99
O5    -.0588  .1617 .4680      .89
O6    -.1040  .2080 .7851     1.01
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Enstatite
Download hom/enstatite.pdf
Angel R J, Gasparik T, Finger L W
Download am/vol74/AM74_599.pdf
American Mineralogist 74 (1989) 599-603
Crystal structure of a Cr-bearing pyroxene
Sample: Mg1.4Cr.6Si2O6
_database_code_amcsd 0001244
9.713 8.910 5.238 90 109.41 90 P2_1/c
atom     x     y     z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Mg1  .2506 .6537 .2253 .946 0.0019 0.0021 0.0034  .0001  .0004  .0008
Cr1  .2506 .6537 .2253 .054 0.0019 0.0021 0.0034  .0001  .0004  .0008
Mg2  .2528 .0162 .2209 .479 0.0019 0.0019 0.0044  .0005  .0003  .0002
Cr2  .2528 .0162 .2209 .521 0.0019 0.0019 0.0044  .0005  .0003  .0002
SiA  .0456 .3387 .2891 .983 0.0020 0.0020 0.0040 -.0003  .0011  .0001
CrA  .0456 .3387 .2891 .017 0.0020 0.0020 0.0040 -.0003  .0011  .0001
SiB  .5493 .8381 .2437 .981 0.0012 0.0017 0.0043  .0002  .0002  .0002
CrB  .5493 .8381 .2437 .019 0.0012 0.0017 0.0043  .0002  .0002  .0002
O1A  .8694 .3347 .1748      0.0020 0.0030  0.005  .0008  .0004   .001
O2A  .1226 .4984 .3269      0.0024 0.0011  0.006 -.0007  .0016  -.001
O3A  .1092 .2753 .6055      0.0021 0.0020  0.002 -.0007 -.0002  .0012
O1B  .3726 .8399 .1336      0.0009 0.0023  0.003 -.0006  .0000   .000
O2B  .6321 .9871 .3820      0.0034 0.0017  0.008 -.0010  .0034  -.001
O3B  .6021 .7066 .4834      0.0013 0.0025  0.003  .0000 -.0015  .0013
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BaCuSi2O6
 
Finger L W, Hazen R M, Hemley R J
Download am/vol74/AM74_952.pdf
American Mineralogist 74 (1989) 952-955
BaCuSi2O6: a new cyclosilicate with four-membered tetrahedral rings
_database_code_amcsd 0001264
7.042 7.042 11.133 90 90 90 I-4m2
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ba1     .5     0   .25 .00650 .00650 .00238       0       0       0
Ba2      0    .5   .25 .00650 .00650 .00119       0       0       0
Cu       0     0 .1225 .00489 .00071 .00210       0       0       0
Si   .2759 .2759     0 .00166 .00166 .00210 -.00025  .00096 -.00096
O1   .2185 .1645 .1190 .00857 .01210 .00282 -.00756 -.00032  .00159
O2   .7429     0 .5300 .00706 .00252 .00383       0  .00064       0
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Anorthite
Download hom/anorthite.pdf
Angel R J, Carpenter M A, Finger L W
Download am/vol75/AM75_150.pdf
American Mineralogist 75 (1990) 150-162
Structural variation associated with compositional variation and order-disorder
behavior in anorthite-rich feldspars
Locality: Val Pasmeda, Austria
_database_code_amcsd 0001286
8.175 12.873 14.170 93.11 115.89 91.28 P-1
atom        x      y       z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3) B(2,3)
Caooo  .26523 .98609  .08693 .00327 .00297 .00157 -.00017  .00086 -.00079
Cazoo  .26832 .03126  .54304 .00303 .00159 .00118  .00060  .00056 -.00003
Caoio  .77351 .53587  .54123 .00277 .00150 .00119  .00054  .00039 -.00019
Cazio  .76369 .50512  .07510 .00228 .00314 .00231  .00071  .00034 -.00147
Si1ooo .00904 .15894  .10386 .00200 .00083 .00077 -.00035  .00049 -.00003
Si1ooi .50665 .65605  .60445 .00292 .00087 .00092 -.00022  .00070  .00003
Al1ozo .00690 .16089  .61115 .00258 .00085 .00093  .00016  .00077  .00021
Al1ozi .49879 .66603  .11286 .00344 .00090 .00064  .00006  .00079 -.00001
Al1moo .99092 .81531  .11757 .00186 .00113 .00083  .00019  .00057  .00009
Al1moi .50825 .31457  .62136 .00247 .00075 .00072  .00045  .00035  .00003
Si1mzo .00575 .81526  .61320 .00255 .00108 .00054  .00009  .00033  .00003
Si1mzi .50496 .32029  .11026 .00303 .00095 .00086  .00036  .00085  .00004
Al2ooo .68435 .11315  .15122 .00234 .00091 .00083 -.00003  .00045 -.00007
Al2ooi .19100 .61115  .66770 .00223 .00082 .00091 -.00016  .00050  .00007
Si2ozo .68169 .10345  .66468 .00198 .00073 .00089  .00018  .00037 -.00003
Si2ozi .17068 .60668  .14905 .00221 .00076 .00097 -.00019  .00048  .00006
Si2moo .67389 .88291  .18770 .00268 .00095 .00081  .00015  .00069  .00003
Si2moi .17613 .37932  .67334 .00225 .00068 .00090  .00016  .00059  .00002
Al2mzo .68138 .87158  .67242 .00245 .00072 .00085  .00029  .00045  .00009
Al2mzi .18553 .37759  .18164 .00200 .00065 .00089  .00019  .00035  .00014
Oa1oo  .02635 .12457 -.00428 .00535 .00122 .00093  .00008  .00157  .00009
Oa1oi  .48603 .62359  .48586 .00506 .00142 .00059  .00049  .00078  .00013
Oa1zo  .98113 .12562  .48359 .00443 .00120 .00095  .00054  .00128  .00020
Oa1zi  .51786 .62378  .99651 .00443 .00137 .00093  .00010  .00076  .00016
Oa2oo  .57574 .99057  .14338 .00204 .00060 .00155  .00072  .00018  .00044
Oa2oi  .07210 .48813  .63456 .00255 .00066 .00169  .00000  .00088  .00009
Oa2zo  .57228 .98916  .63698 .00248 .00074 .00152  .00041 -.00002  .00018
Oa2zi  .07158 .49243  .13830 .00294 .00045 .00208 -.00039  .00156  .00002
Obooo  .81332 .10161  .07982 .00361 .00127 .00106 -.00045  .00071 -.00014
Obooi  .33309 .59521  .60532 .00333 .00125 .00150 -.00011  .00148 -.00008
Obozo  .81173 .09671  .60573 .00340 .00138 .00100 -.00123  .00078 -.00023
Obozi  .28569 .60336  .07915 .00439 .00140 .00184 -.00024  .00184 -.00018
Obmoo  .81766 .85491  .14437 .00305 .00273 .00206  .00112  .00174  .00000
Obmoi  .29842 .35545  .61105 .00385 .00132 .00119  .00050  .00107  .00008
Obmzo  .81051 .85210  .60254 .00273 .00164 .00146  .00031  .00087  .00033
Obmzi  .34213 .35770  .13423 .00516 .00217 .00218  .00091  .00197 -.00016
Ocooo  .01512 .27924  .13539 .00612 .00094 .00199 -.00025  .00198  .00003
Ocooi  .50954 .77721  .63499 .00281 .00137 .00163 -.00029  .00096 -.00026
Ocozo  .02009 .28987  .64767 .00578 .00113 .00194 -.00025  .00189 -.00013
Ocozi  .50873 .79649  .14990 .00397 .00089 .00163 -.00029  .00102 -.00005
Ocmoo  .00000 .67999  .10383 .00196 .00144 .00136  .00032  .00028 -.00018
Ocmoi  .51681 .17933  .61037 .00426 .00034 .00137 -.00011  .00043 -.00005
Ocmzo  .00842 .68854  .60059 .00337 .00113 .00093  .00045  .00051  .00028
Ocmzi  .50708 .19585  .09759 .00464 .00066 .00194  .00033  .00067 -.00014
Odooo  .18316 .10620  .19221 .00386 .00168 .00080  .00082  .00038 -.00003
Odooi  .70057 .60747  .67826 .00240 .00213 .00107  .00026  .00007  .00004
Odozo  .21355 .10335  .68352 .00306 .00117 .00094  .00017  .00024 -.00009
Odozi  .68942 .60354  .20053 .00356 .00149 .00080  .00055 -.00004  .00034
Odmoo  .20373 .87344  .20979 .00209 .00177 .00061  .00005 -.00032 -.00015
Odmoi  .68899 .36361  .73272 .00472 .00167 .00119  .00029 -.00042  .00011
Odmzo  .17272 .85643  .71921 .00491 .00192 .00069 -.00040 -.00037 -.00030
Odmzi  .70014 .37048  .19680 .00446 .00159 .00073  .00013  .00016 -.00012
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View JMOL 3-D Structure (permalink)
 
Anorthite
Download hom/anorthite.pdf
Angel R J, Carpenter M A, Finger L W
Download am/vol75/AM75_150.pdf
American Mineralogist 75 (1990) 150-162
Structural variation associated with compositional variation and order-disorder
behavior in anorthite-rich feldspars
Locality: Monte Somma, Italy
_database_code_amcsd 0001287
8.1796 12.8747 14.172 93.134 115.885 91.236 P-1
atom        x      y      z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Caooo   .2659  .9867  .0864  .0026  .0031  .0015  -.0002   .0007  -.0008
Cazoo   .2683  .0310  .5432  .0027  .0019  .0013   .0008   .0006  -.0002
Caoio   .7736  .5353  .5421  .0019  .0014  .0012   .0005   .0002  -.0003
Cazio   .7639  .5073  .0726  .0016  .0041  .0028   .0009  -.0002  -.0027
Si1ooo .00943 .15921 .10431 .00239 .00070 .00096  .00023  .00112  .00007
Si1ooi .50642 .65607 .60405 .00205 .00074 .00041 -.00034  .00019  .00001
Al1ozo .00686 .16144 .61159 .00204 .00050 .00110 -.00006  .00131 -.00008
Al1ozi .49873 .66584 .11241 .00158 .00104 .00023 -.00011 -.00018  .00001
Al1moo .99183 .81512 .11768 .00185 .00102 .00054  .00000  .00056 -.00001
Al1moi .50729 .31446 .62106 .00189 .00049 .00060  .00041  .00038  .00000
Si1mzo .00562 .81555 .61318 .00236 .00091 .00048  .00036  .00048  .00014
Si1mzi .50475 .31999 .11010 .00195 .00061 .00065  .00061  .00048 -.00001
Al2ooo .68550 .11328 .15213 .00252 .00065 .00076 -.00004  .00048 -.00002
Al2ooi .19092 .61128 .66670 .00130 .00066 .00075  .00028  .00045  .00003
Si2ozo .68167 .10381 .66452 .00184 .00058 .00080 -.00009  .00020  .00003
Si2ozi .17104 .60662 .14988 .00103 .00066 .00073 -.00014  .00034 -.00014
Si2moo .67387 .88314 .18747 .00140 .00061 .00083  .00033  .00067  .00000
Si2moi .17684 .37946 .67384 .00153 .00052 .00066  .00027  .00049 -.00002
Al2mzo .68135 .87236 .67340 .00220 .00082 .00067  .00032 -.00003  .00019
Al2mzi .18644 .37727 .18105 .00149  .0007 .00078  .00011   .0007  .00007
Oa1oo   .0242  .1242 -.0051  .0050  .0013  .0011   .0002   .0015   .0002
Oa1oi   .4912  .6251  .4870  .0020  .0015  .0004   .0003   .0003  -.0001
Oa1zo   .9797  .1252  .4832  .0050  .0007  .0011   .0009   .0012   .0003
Oa1zi   .5176  .6249  .9968  .0030  .0015  .0002  -.0008   .0005  -.0003
Oa2oo   .5760  .9902  .1426  .0020  .0002  .0012   .0005   .0003   .0004
Oa2oi   .0730  .4881  .6345  .0010  .0012  .0014  -.0006  -.0003  -.0002
Oa2zo   .5728  .9893  .6373  .0020  .0003  .0014   .0012   .0004   .0005
Oa2zi   .0726  .4924  .1391  .0020  .0012  .0018   .0007   .0010   .0000
Obooo   .8143  .1011  .0803  .0040  .0011  .0013  -.0003   .0011  -.0005
Obooi   .3305  .5964  .6034  .0050  .0009  .0018   .0000   .0026  -.0002
Obozo   .8120  .0975  .6058  .0020  .0010  .0012  -.0004   .0010  -.0005
Obozi   .2871  .6039  .0811  .0026  .0016  .0016  -.0008   .0015  -.0001
Obmoo   .8171  .8548  .1424  .0040  .0019  .0028  -.0001   .0034  -.0003
Obmoi   .2984  .3563  .6116  .0050  .0015  .0013   .0004   .0018  -.0004
Obmzo   .8111  .8523  .6041  .0020  .0017  .0012   .0013   .0014   .0006
Obmzi   .3414  .3582  .1323  .0050  .0023  .0029   .0011   .0027  -.0002
Ocooo   .0164  .2801  .1368  .0050  .0007  .0016  -.0001   .0016   .0002
Ocooi   .5084  .7768  .6344  .0020  .0005  .0013  -.0012   .0002  -.0008
Ocozo   .0201  .2899  .6477  .0058  .0011  .0019  -.0002   .0019  -.0001
Ocozi   .5087  .7965  .1499  .0040  .0009  .0016  -.0003   .0010  -.0001
Ocmoo   .0000  .6800  .1038  .0020  .0014  .0014   .0003   .0003  -.0002
Ocmoi   .5168  .1793  .6104  .0043  .0003  .0014  -.0001   .0004  -.0001
Ocmzo   .0084  .6885  .6006  .0034  .0011  .0009   .0005   .0005   .0003
Ocmzi   .5071  .1959  .0976  .0046  .0007  .0019   .0003   .0007  -.0001
Odooo   .1832  .1062  .1922  .0039  .0017  .0008   .0008   .0004   .0000
Odooi   .7012  .6079  .6800  .0020  .0013  .0012   .0008   .0000   .0002
Odozo   .2136  .1025  .6840  .0050  .0018  .0005   .0003   .0010  -.0002
Odozi   .6935  .6043  .2013  .0050  .0012  .0007   .0007   .0007   .0002
Odmoo   .2038  .8732  .2108  .0020  .0014  .0010   .0001  -.0004  -.0008
Odmoi   .6900  .3636  .7317  .0050  .0022  .0011   .0001   .0000   .0000
Odmzo   .1742  .8569  .7183  .0030  .0016  .0007  -.0002  -.0013  -.0003
Odmzi   .6992  .3692  .1983  .0030  .0020  .0012   .0004  -.0004  -.0002
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Anorthite
Download hom/anorthite.pdf
Angel R J, Carpenter M A, Finger L W
Download am/vol75/AM75_150.pdf
American Mineralogist 75 (1990) 150-162
Structural variation associated with compositional variation and order-disorder
behavior in anorthite-rich feldspars
Locality: Monte Somma, Italy
_database_code_amcsd 0001288
8.1796 12.8747 14.172 93.134 115.885 91.236 I-1
atom      x      y      z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Caooo .2659  .9861  .0869  .5  .0020  .0029  .0015 -.0002  .0007 -.0009
Cazoo .2681  .0304  .5450  .5  .0020  .0017  .0013  .0008  .0001 -.0003
Caoio .7735  .5353  .5422  .5  .0023  .0015  .0013  .0006  .0004 -.0002
Cazio .7637  .5030  .0770  .5  .0026  .0023  .0011  .0006  .0002 -.0007
Si1oo .0080  .1577  .1042      .0025  .0009  .0007  .0000  .0007  .0000
Al1oz .0028  .1635  .6119      .0024  .0009  .0008 -.0002  .0007 -.0000
Al1mo .0004  .8148  .1194      .0034  .0008  .0007  .0002  .0008  .0000
Si1mz .0052  .8178  .6116      .0024  .0009  .0007  .0005  .0005  .0000
Al2oo .6882  .1123  .1595      .0022  .0008  .0019  .0001  .0009 -.0001
Si2oz .6764  .1052  .6572      .0022  .0007  .0020 -.0003  .0012 -.0003
Si2mo .6754  .8813  .1806      .0018  .0007  .0018  .0003  .0005  .0003
Al2mz .6838  .8749  .6772      .0021  .0009  .0011  .0004  .0005  .0003
Oa1o  .0071  .1244 -.0094      .0101  .0015  .0010 -.0002  .0023 -.0001
Oa1z  .0011  .1253  .4902      .0114  .0012  .0018  .0001  .0036 -.0000
Oa2o  .5743  .9893  .1391      .0016  .0009  .0016  .0001  .0003  .0003
Oa2z  .5728 -.0094  .6382      .0020  .0008  .0016  .0008  .0007  .0002
Oboo  .8226  .0988  .0922      .0053  .0010  .0047 -.0007  .0039 -.0010
Oboz  .7994  .1005  .5934      .0059  .0016  .0047 -.0015  .0044 -.0012
Obmo  .8072  .8555  .1266      .0071  .0018  .0083  .0000  .0065 -.0009
Obmz  .8247  .8553  .6170      .0081  .0022  .0060  .0022  .0062  .0012
Ocoo  .0124  .2783  .1356      .0035  .0008  .0015 -.0003  .0009 -.0003
Ocoz  .0141  .2935  .6485      .0050  .0008  .0021 -.0008  .0015 -.0004
Ocmo  .0076  .6800  .1072      .0049  .0008  .0018  .0004  .0012  .0001
Ocmz  .0083  .6921  .6001      .0038  .0013  .0012  .0004  .0004 -.0004
Odoo  .1919  .1066  .1855      .0038  .0017  .0017  .0012 -.0013 -.0000
Odoz  .2042  .1034  .6926      .0073  .0014  .0023  .0003 -.0013  .0003
Odmo  .1973  .8684  .2207      .0040  .0024  .0038  .0007 -.0019 -.0016
Odmz  .1864  .8629  .7083      .0070  .0029  .0035  .0022 -.0042 -.0020
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Anorthite
Download hom/anorthite.pdf
Angel R J, Carpenter M A, Finger L W
Download am/vol75/AM75_150.pdf
American Mineralogist 75 (1990) 150-162
Structural variation associated with compositional variation and order-disorder
behavior in anorthite-rich feldspars
sample #115082a
Locality: South of Blantyre, Nyasalad (Malawi)
_database_code_amcsd 0001289
8.178 12.870 14.175 93.17 115.97 91.15 I-1
atom       x     y      z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Caooo  .2658 .9859  .0865  .5  .0036  .0038  .0019 -.0002  .0013 -.0011
Cazoo  .2681 .0301  .5459  .5  .0033  .0020  .0016  .0007  .0007 -.0003
Caoio  .7737 .5350  .5429  .5  .0034  .0020  .0015  .0009  .0007 -.0003
Cazio  .7636 .5020  .0770  .5  .0029  .0025  .0017  .0006  .0010 -.0006
Si1oo  .0078 .1580  .1042      .0027  .0010  .0008 -.0001  .0008  .0001
Al1oz  .0025 .1642  .6119      .0028  .0010  .0008 -.0002  .0008  .0000
Al1mo -.0001 .8151  .1194      .0038  .0010  .0008  .0005  .0011  .0001
Si1mz  .0054 .8176  .6120      .0029  .0010  .0008  .0005  .0007  .0001
Al2oo  .6879 .1120  .1588      .0025  .0008  .0019  .0001  .0010  .0000
Si2oz  .6765 .1054  .6577      .0026  .0009  .0018  .0000  .0012 -.0002
Si2mo  .6760 .8815  .1813      .0025  .0009  .0017  .0003  .0006  .0003
Al2mz  .6831 .8748  .6766      .0029  .0009  .0012  .0004  .0011  .0003
Oa1o   .0076 .1247 -.0087      .0110  .0018  .0011  .0009  .0027  .0002
Oa1z  -.0035 .1248  .4893      .0115  .0015  .0016  .0002  .0036  .0001
Oa2o   .5756 .9901  .1396      .0035  .0010  .0018  .0004  .0012  .0003
Oa2z   .5717 .9910  .6376      .0019  .0009  .0016  .0002  .0007  .0002
Oboo   .8216 .0994  .0910      .0052  .0015  .0043 -.0009  .0038 -.0007
Oboz   .7994 .1006  .5936      .0071  .0015  .0051 -.0008  .0053 -.0009
Obmo   .8088 .8549  .1282      .0061  .0021  .0074  .0005  .0052 -.0005
Obmz   .8224 .8550  .6153      .0083  .0024  .0062  .0013  .0062  .0007
Ocoo   .0120 .2787  .1353      .0051  .0009  .0021 -.0004  .0018 -.0004
Ocoz   .0144 .2941  .6484      .0045  .0013  .0019 -.0004  .0014 -.0001
Ocmo   .0076 .6799  .1073      .0047  .0010  .0016  .0008  .0011  .0002
Ocmz   .0078 .6920  .5995      .0059  .0012  .0015  .0005  .0010  .0000
Odoo   .1910 .1065  .1869      .0046  .0017  .0019  .0007 -.0004  .0002
Odoz   .2029 .1035  .6915      .0063  .0016  .0024  .0005 -.0010  .0003
Odmo   .1976 .8685  .2193      .0040  .0022  .0033  .0007 -.0018 -.0010
Odmz   .1854 .8625  .7105      .0088  .0027  .0036  .0018 -.0020 -.0013
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Phase-B-anhydrous
 
Finger L W, Hazen R M, Prewitt C T
Download am/vol76/AM76_1.pdf
American Mineralogist 76 (1991) 1-7
Crystal structures of Mg12Si4O19(OH)2 (phase B) and Mg14Si5O24 (phase AnhB)
_database_code_amcsd 0001340
5.868 14.178 10.048 90 90 90 Pmcb
atom      x      y      z Biso
Si1       0      0      0 0.33
Si2      .5 .31141 .17445 0.35
Si3       0 .37524 .99754 0.34
Mg1      .5      0     .5 0.47
Mg2      .5 .17460 .35469 0.46
Mg3      .5      0      0 0.48
Mg4  .24050 .00241 .25354 0.44
Mg5       0 .17612 .82058 0.48
Mg6  .24396 .16958 .08108 0.46
O1        0 .91394 .34705 0.47
O2        0 .57564 .35375 0.37
O3        0 .24165 .49605 0.45
O4       .5 .08599 .17186 0.44
O5       .5 .42488 .16958 0.42
O6       .5 .76001 .47153 0.44
O7    .2342 .08741 .42136 0.45
O8    .2147 .42653 .42534 0.47
O9    .2824 .76221 .25276 0.48
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Phase-B
 
Finger L W, Hazen R M, Prewitt C T
Download am/vol76/AM76_1.pdf
American Mineralogist 76 (1991) 1-7
Crystal structures of Mg12Si4O19(OH)2 (phase B) and Mg14Si5O24 (phase AnhB)
_database_code_amcsd 0001341
10.588 14.097 10.073 90 104.10 90 P2_1/c
atom      x      y      z Biso
Si1  .79007 .00099 .07415 0.24
Si2  .49753 .18964 .67358 0.35
Si3  .21336 .12550 .42675 0.30
Si4  .78120 .12333 .57300 0.31
Mg1      .5      0     .5 0.56
Mg2  .49776 .17451 .35639 0.45
Mg3      .5      0      0 0.50
Mg4  .65272 .00249 .29314 0.47
Mg5  .07515 .00035 .15240 0.42
Mg6  .06509 .00035 .63472 0.43
Mg7  .35160 .00277 .21545 0.45
Mg8  .64927 .16994 .12361 0.46
Mg9  .07005 .17303 .96971 0.48
Mg10 .21857 .17720 .75197 0.44
Mg11 .77446 .17593 .89486 0.44
Mg12 .35096 .16857 .04510 0.47
Mg13 .93431 .17750 .19882 0.47
O1    .4984  .0752  .6696 0.41
O2    .6474  .0869  .4613 0.45
O3    .7832  .2400  .5726 0.48
O4    .7830  .0858  .7289 0.48
O5    .2152  .2425  .4249 0.44
O6    .3472  .0875  .3842 0.44
O7    .2104  .0871  .5816 0.42
O8    .0806  .0881  .3171 0.50
O9    .4989  .2413  .5293 0.43
O10   .6203  .2386  .7795 0.55
O11   .5002  .0851  .1721 0.48
O12   .6667  .0744  .9698 0.38
O13   .7928  .0757  .2192 0.45
O14   .0863  .0714  .8220 0.43
O15   .9182  .0796  .0279 0.40
O16   .3331  .0734  .8838 0.41
O17   .2088  .0729  .0711 0.38
O18   .3748  .2392  .7155 0.52
O19   .9116  .0852  .5285 0.54
O20   .0675  .2477  .6369 0.56
O21   .9218  .2481  .3639 0.55
H1     .025   .193   .600  1.7
H2     .918   .204   .416  1.2
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Phase-B-anhydrous
 
Hazen R M, Finger L W, Ko J
Download am/vol77/AM77_217.pdf
American Mineralogist 77 (1992) 217-220
Crystal chemistry of Fe-bearing anhydrous phase B: Implications for transition
zone mineralogy
_database_code_amcsd 0001445
5.908 14.241 10.069 90 90 90 Pmcb
atom     x      y      z  occ Biso
Si1      0      0      0       .40
Si2     .5  .3117 .17584       .40
Si3      0 .37466 .99769       .36
Mg1     .5      0     .5 .881  .62
Fe1     .5      0     .5 .119  .62
Mg2     .5 .17325 .35657 .910  .63
Fe2     .5 .17325 .35657 .080  .63
Mg3     .5      0      0 .591  .53
Fe3     .5      0      0 .409  .53
Mg4 .24024 .00208 .25556 .925  .51
Fe4 .24024 .00208 .25556 .075  .51
Mg5      0 .17678 .82023 .912  .52
Fe5      0 .17678 .82023 .088  .52
Mg6 .24384 .16952 .08159 .887  .50
Fe6 .24384 .16952 .08159 .113  .50
O1       0  .9136  .3471       .46
O2       0  .5752  .3541       .50
O3       0  .2419  .4960       .51
O4      .5  .0863  .1738       .54
O5      .5  .4248  .1700       .49
O6      .5  .7605  .4706       .56
O7   .2323  .0881  .4207       .63
O8   .2121  .4267  .4253       .47
O9   .2834  .7622  .2521       .50
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Cubanite
Download hom/cubanite.pdf
McCammon C A, Zhang J, Hazen R M, Finger L W
Download am/vol77/AM77_937.pdf
American Mineralogist 77 (1992) 937-944
High-pressure crystal chemistry of cubanite, CuFe2S3
P = 0 GPa, in air
_database_code_amcsd 0001533
6.46 11.10 6.22 90 90 90 Pcmn
atom      x      y      z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Cu    .5836    .25  .1227 .00951 .00325 .00829       0       0       0
Fe   .41479 .41293 .63664 .00553 .00174 .00627 -.00006  .00037  .00010
S1    .5857    .25  .7577 .00586 .00179 .00663       0       0       0
S2    .4116 .41545 .26703 .00617 .00198 .00618 -.00006 -.00043 -.00051
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Cubanite
Download hom/cubanite.pdf
McCammon C A, Zhang J, Hazen R M, Finger L W
Download am/vol77/AM77_937.pdf
American Mineralogist 77 (1992) 937-944
High-pressure crystal chemistry of cubanite, CuFe2S3
P = 0 GPa, in the cell
_database_code_amcsd 0001534
6.455 11.102 6.226 90 90 90 Pcmn
atom     x     y     z Biso
Cu   .5827   .25 .1209 1.90
Fe   .4124 .4124 .6377 1.26
S1    .596   .25 .7595 1.55
S2   .4180 .4158 .2657 1.42
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Cubanite
Download hom/cubanite.pdf
McCammon C A, Zhang J, Hazen R M, Finger L W
Download am/vol77/AM77_937.pdf
American Mineralogist 77 (1992) 937-944
High-pressure crystal chemistry of cubanite, CuFe2S3
P = 1.7 GPa
_database_code_amcsd 0001535
6.404 11.010 6.158 90 90 90 Pcmn
atom     x     y     z Biso
Cu   .5834   .25 .1168 2.06
Fe   .4118 .4127 .6335 1.50
S1    .596   .25 .7556 1.43
S2   .4124 .4151 .2621 1.66
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Cubanite
Download hom/cubanite.pdf
McCammon C A, Zhang J, Hazen R M, Finger L W
Download am/vol77/AM77_937.pdf
American Mineralogist 77 (1992) 937-944
High-pressure crystal chemistry of cubanite, CuFe2S3
P = 3.6 GPa
_database_code_amcsd 0001536
6.344 10.919 6.098 90 90 90 Pcmn
atom     x     y     z Biso
Cu   .5831   .25 .1114 1.67
Fe   .4066 .4132 .6298 1.32
S1    .611   .25 .7503 1.67
S2   .4245 .4146 .2564 1.19
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Ringwoodite
Download hom/ringwoodite.pdf
Hazen R M, Downs R T, Finger L W
Download am/vol78/AM78_1320.pdf
American Mineralogist 78 (1993) 1320-1323
Crystal chemistry of ferromagnesian silicate spinels: Evidence for Mg-Si
disorder
Sample: SUNY 859
_database_code_amcsd 0001624
8.0709 8.0709 8.0709 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Si    .125  .125  .125 .00199 .00199 .00199       0       0       0
Mg      .5    .5    .5 .00263 .00263 .00263 -.00016 -.00016 -.00016
O    .2441 .2441 .2441 .00197 .00197 .00197 -.00004 -.00004 -.00004
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Ringwoodite
Download hom/ringwoodite.pdf
Hazen R M, Downs R T, Finger L W
Download am/vol78/AM78_1320.pdf
American Mineralogist 78 (1993) 1320-1323
Crystal chemistry of ferromagnesian silicate spinels: Evidence for Mg-Si
disorder
Sample: SUNY 1013
_database_code_amcsd 0001625
8.1763 8.1763 8.1763 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si    .125  .125  .125      .00144 .00144 .00144      0      0      0
Mg      .5    .5    .5 .383 .00192 .00192 .00192 .00004 .00004 .00004
Fe      .5    .5    .5 .617 .00192 .00192 .00192 .00004 .00004 .00004
O    .2420 .2420 .2420      .00212 .00212 .00212 .00001 .00001 .00001
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Ringwoodite
Download hom/ringwoodite.pdf
Hazen R M, Downs R T, Finger L W
Download am/vol78/AM78_1320.pdf
American Mineralogist 78 (1993) 1320-1323
Crystal chemistry of ferromagnesian silicate spinels: Evidence for Mg-Si
disorder
Sample: SUNY 1097
_database_code_amcsd 0001626
8.2030 8.2030 8.2030 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z occ B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Si    .125  .125  .125     .00147 .00147 .00147       0       0       0
Mg      .5    .5    .5 .21 .00180 .00180 .00180  .00001  .00001  .00001
Fe      .5    .5    .5 .79 .00180 .00180 .00180  .00001  .00001  .00001
O    .2415 .2415 .2415     .00209 .00209 .00209 -.00007 -.00007 -.00007
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