|
Ba3Sc(CO3)F7 |
| |
Mercier N, Leblanc M |
 |
Acta Crystallographica C50 (1994) 1862-1864 |
|
A scandium fluorocarbonate, Ba3Sc(CO3)F7 |
|
_cod_database_code 1000361 |
|
_database_code_amcsd 0010297 |
|
11.519 13.456 5.974 90 90 90 Cmcm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba1 0 .09440 .25 .0097 .0091 .0101 0 0 0 |
|
Ba2 .22319 .37986 .25 .01077 .01003 .01316 -.00199 0 0 |
|
Sc1 0 .73072 .25 .0079 .0080 .0096 0 0 0 |
|
F1 .8390 0 0 .0132 .0166 .0124 0 0 .0029 |
|
F2 .6207 .7386 -.0052 .0133 .0158 .0154 -.0006 -.0044 -.0017 |
|
F3 0 .8851 .25 .022 .008 .020 0 0 0 |
|
O1 0 .4416 .25 .018 .011 .044 0 0 0 |
|
O2 -.0952 .5867 .25 .013 .013 .051 .0021 0 0 |
|
C1 0 .5348 .25 .010 .010 .029 0 0 0 |
|
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| |
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Na2Eu(CO3)F3 |
| |
Mercier N, Leblanc M |
|
Acta Crystallographica C50 (1994) 1864-1865 |
|
A new rare earth fluorocarbonate, Na2Eu(CO3)F3 |
|
_cod_database_code 1000362 |
|
_database_code_amcsd 0010298 |
|
6.596 10.774 14.09 90 90 90 Pbca |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Eu1 .99392 .183350 .014480 .00692 .00651 .00835 .00018 .00008 .00010 |
|
Na1 .2439 .27913 .25571 .0185 .0170 .0152 .0061 -.0014 .0000 |
|
Na2 -.0541 .00972 .39257 .0207 .0194 .0168 -.0035 -.0021 -.0042 |
|
C1 .0008 .5157 .3229 .0108 .0103 .0101 .0004 -.0002 -.0001 |
|
O1 .0059 .4363 .2575 .0203 .0141 .0112 .0021 -.0004 -.0031 |
|
O2 .4449 .1291 .3127 .0247 .013 .0182 .0076 -.0062 .0008 |
|
O3 -.0693 .4864 .4076 .0151 .0099 .0095 .0006 .0020 .0005 |
|
F1 .3011 .2184 .10300 .0126 .0153 .0109 -.0019 .0002 .0012 |
|
F2 .2904 .3381 .41870 .0153 .0144 .0127 .0034 .0022 .0045 |
|
F3 .1491 .1236 .48054 .0108 .0104 .0196 -.0004 -.0019 -.0020 |
|
|
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|
| |
|
Ba2 F3 O6 Y |
| |
Mercier N, Leblanc M |
| |
European Journal of Solid State and Inorganic Chemistry 28 (1991) 727-735 |
|
Synthesis and crystal structure of fluorocarbonates |
|
Ba2M(CO3)2F3 (M=Y,Gd) |
|
_cod_database_code 1000330 |
|
_database_code_amcsd 0012543 |
|
9.458 6.966 11.787 90 90 90 Pbcn |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba1 .6205 .2381 .4287 .0092 .0076 .0064 -.0005 .0003 -.0004 |
|
Y1 0 .2732 .25 .0059 .0072 .0055 0 -.0002 0 |
|
F1 .5945 .8489 .4211 .013 .0104 .0088 -.0042 -.0019 -.0007 |
|
F2 0 .6019 .25 .015 .0114 .0086 0 .0076 0 |
|
O1 .1865 .0440 .2185 .0167 .0155 .0047 .0075 .0009 -.0031 |
|
O2 .0902 .0194 .3878 .0094 .0099 .014 -.0006 .006 .0016 |
|
O3 .2989 .8793 .3553 .0097 .0193 .0121 .0089 -.0003 .0026 |
|
C1 .1930 .9774 .3204 |
|
|
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| |
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Ba2 F3 Gd O6 |
| |
Mercier N, Leblanc M |
| |
European Journal of Solid State and Inorganic Chemistry 28 (1991) 727-735 |
|
Synthesis and crystal structure of fluorocarbonates |
|
Ba2M(CO3)2F3 (M=Y,Gd) |
|
_cod_database_code 1000331 |
|
_database_code_amcsd 0012544 |
|
9.513 6.978 11.864 90 90 90 Pbcn |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba1 .6200 .2394 .4285 .0095 .0091 .0083 -.0001 .0002 .0000 |
|
Gd1 0 .2738 .25 .0062 .0082 .0072 0 .0003 0 |
|
F1 .5958 .8509 .4238 .0116 .0118 .0126 -.0017 -.0002 .0000 |
|
F2 0 .6067 .25 .0183 .0104 .0174 0 .0071 0 |
|
O1 .1888 .0395 .2198 .0136 .0167 .0075 .0026 .0006 .0001 |
|
O2 .0895 .0205 .3875 .0099 .0137 .0116 .0006 .0041 -.0003 |
|
O3 .2984 .8803 .3591 .0123 .0177 .0163 .0062 .0005 .0041 |
|
C1 .1946 .9779 .3225 |
|
|
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|
| |
|
Kukharenkoite-(Ce) |
 |
Mercier N, Leblanc M |
| |
European Journal of Solid State and Inorganic Chemistry 30 (1993) 195-205 |
|
Crystal growth and structures of rare earth fluorocarbonates: I. |
|
Structures of BaSm(CO3)2F and Ba3La2(CO3)5F2: revision of |
|
the corresponding huanghoite and cebaite type structures |
|
Locality: synthetic |
|
_cod_database_code 1000320 |
|
_database_code_amcsd 0012563 |
|
13.365 5.097 6.638 90 106.45 90 P2_1/m |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba1 .0751 .25 .2903 .0081 .0102 .0085 0 .0025 0 |
|
Ba2 .4166 .25 .6904 .0101 .0084 .0078 0 .0022 0 |
|
Ce1 .7613 .25 -.0119 .0074 .0064 .0073 0 .0023 0 |
|
F1 .9277 .25 .9108 .0123 .0201 .0134 0 .0036 0 |
|
C1 .7267 .25 .5124 .0094 .0101 .0115 0 .0019 0 |
|
C2 .4278 .25 .1735 .0092 .0095 .0114 0 .0024 0 |
|
C3 .1276 .25 .7960 .0092 .0132 .0100 0 .0048 0 |
|
O1 .1836 .25 -.0086 .0132 .0152 .0112 0 .0022 0 |
|
O2 .7010 .25 .3109 .0160 .0229 .0105 0 .0043 0 |
|
O3 .4907 .25 .3569 .0152 .0164 .0100 0 .0008 .0 |
|
O4 .3981 .0312 .0760 .0140 .0092 .0174 -.0039 .0042 -.0025 |
|
O5 .2631 .9668 .3845 .0184 .009 .0154 -.0006 .0005 .0029 |
|
O6 .8959 -.0294 .2976 .0184 .0101 .0144 -.0013 .0026 -.0020 |
|
|
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|
| |
|
Huanghoite-(Sm) |
| |
Mercier N, Leblanc M |
| |
European Journal of Solid State and Inorganic Chemistry 30 (1993) 195-205 |
|
Crystal growth and structures of rare earth fluorocarbonates: I. |
|
Structures of BaSm(CO3)2F and Ba3La2(CO3)5F2: revision of the |
|
corresponding huanghoite and cebaite type structures |
|
_cod_database_code 1000470 |
|
_database_code_amcsd 0012564 |
|
5.016 5.016 37.94398 90 90 120 R-3m |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Sm1 0 0 .7450 .0058 .0058 .0065 .0029 0 0 |
|
Ba1 0 0 .5 .0084 .0084 .0093 .0042 0 0 |
|
Ba2 0 0 0 .0129 .0129 .0066 .0065 0 0 |
|
F1 0 0 .6851 .0105 .0105 .0146 .0075 .0004 -.0004 |
|
O1 .1861 .8139 .0608 .0220 .0220 .0072 .0110 0 0 |
|
O2 .1479 .8521 .8734 .0148 .0148 .0127 .0111 -.0003 .0003 |
|
C1 0 0 .3934 .0075 .0075 .0072 .0038 0 0 |
|
C2 0 0 .1256 .0077 .0077 .0081 .0038 0 0 |
|
|
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|
| |
|
Cebaite-(La) |
| |
Mercier N, Leblanc M |
| |
European Journal of Solid State and Inorganic Chemistry 30 (1993) 195-205 |
|
Crystal growth and structures of rare earth fluorocarbonates: I. |
|
Structures of Ba Sm (CO3)2F and Ba3La2(CO3)5F2: revision of the |
|
corresponding huanghoite and cebaite type structures |
|
_cod_database_code 1000471 |
|
_database_code_amcsd 0012565 |
|
21.47198 5.098 13.325 90 94.96 90 C2/m |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba1 0 0 0 .0148 .0129 .0083 0 .0013 0 |
|
Ba2 .1926 0 .6005 .0071 .0073 .0100 0 -.0001 0 |
|
Ba3 0 .5 .5 .0101 .0089 .0108 0 -.0009 0 |
|
Ba4 .3134 0 .9049 .0082 .0095 .0081 0 .0001 0 |
|
La1 .1053 0 .2880 .0057 .0052 .0074 0 -.0001 0 |
|
La2 .4000 0 .1851 .0055 .0051 .0073 0 -.0001 0 |
|
F1 .1259 0 .1121 .0200 .0173 .0143 0 .0026 0 |
|
F2 .4268 0 .0141 .0139 .0232 .0122 0 .0017 0 |
|
O1 .0127 .2815 .1863 .0093 .0073 .0160 -.0020 -.0005 -.0002 |
|
O2 .1213 .2810 .4425 .0206 .0098 .0145 -.0064 -.0010 -.0019 |
|
O3 .0097 0 .3871 .0070 .0212 .0164 0 -.0023 0 |
|
O4 .2159 .2170 .2753 .0129 .0061 .0218 .0010 -.0027 .0001 |
|
O5 .3063 0 .2812 .0077 .0242 .0155 0 .0011 0 |
|
O6 .4005 0 .7666 .0062 .0134 .0140 0 -.0013 0 |
|
O7 .0779 .2193 .6579 .0141 .0124 .0129 -.0038 .0014 -.0023 |
|
O8 .1030 0 .8687 .0104 .0107 .0177 0 -.0045 0 |
|
O9 .1897 .2205 .9172 .0109 .0082 .0176 -.0013 -.0017 -.0016 |
|
O10 .2940 0 .4967 .0116 .0167 .0157 0 -.0007 0 |
|
C1 .5416 0 .1997 .0064 .0084 .0083 0 .0012 0 |
|
C2 .2467 0 .2757 .0097 .0083 .0096 0 -.0022 0 |
|
C3 .0486 0 .6452 .0090 .0077 .0077 0 -.0008 0 |
|
C4 .1612 0 .9036 .0091 .0080 .0110 0 -.0004 0 |
|
C5 .3496 0 .5397 .0101 .0098 .0082 0 .0017 0 |
|
|
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|
| |
|
Kukharenkoite-(Ce) |
|
Mercier N, Leblanc M |
| |
European Journal of Solid State and Inorganic Chemistry 30 (1993) 207-216 |
|
Crystal growth and structures of rare earth fluorocarbonates: II. |
|
Structures of zhonghuacerite Ba2Ce(CO3)3F. Correlations between |
|
huanghoite, cebaite and zhonghuacerite type structures |
|
_cod_database_code 1000477 |
|
_database_code_amcsd 0012566 |
|
13.365 5.097 6.638 90 106.45 90 P2_1/m |
|
atom x y z |
|
Ba1 .0751 .25 .2903 |
|
Ba2 .4166 .25 .6906 |
|
Ce2 .7613 .25 -.0119 |
|
F1 .9277 .25 .9108 |
|
C1 .7267 .25 .5124 |
|
C2 .4278 .25 .1735 |
|
C3 .1276 .25 .7960 |
|
O1 .1836 .25 -.0086 |
|
O2 .7010 .25 .3109 |
|
O3 .4907 .25 .3569 |
|
O4 .3981 .0312 .0760 |
|
O5 .2631 .9668 .3845 |
|
O6 .8959 -.0294 .2976 |
|
|
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|
| |
|
BaCu(CO3)F2 |
| |
Mercier N, Leblanc M |
| |
European Journal of Solid State and Inorganic Chemistry 30 (1993) 217-225 |
|
Existence of 3d transition metal fluorocarbonates: synthesis, |
|
characterization of BaM(CO3)F2 (M=Mn,Cu) and crystal structure of |
|
BaCu(CO3)F2 |
|
_cod_database_code 1000321 |
|
_database_code_amcsd 0012567 |
|
4.889 8.539 9.588 90 90 90 Cmcm |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba1 0 0 0 .0220 .0100 .0075 0 0 .0001 |
|
Cu1 0 .6646 .25 .0086 .0080 .0074 0 0 0 |
|
F1 0 .6650 .0512 .0185 .0190 .0095 0 0 -.0012 |
|
C1 .043 .3351 .25 .5 .017 .010 .011 .003 0 0 |
|
O1 .036 .1918 .25 .5 .009 .007 .016 -.001 0 0 |
|
O2 .3011 .3668 .25 .5 .008 .009 .012 -.001 0 0 |
|
O3 .1354 .4458 .25 .5 .008 .006 .018 -.003 0 0 |
|
|
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|
| |
|
Na3La2(CO3)4F |
| |
Mercier N, Taulelle F, Leblanc M |
| |
European Journal of Solid State and Inorganic Chemistry 30 (1993) 609-617 |
|
Growth, structure, NMR characterization of a new fluorocarbonate Na3La2(CO3)4F |
|
_cod_database_code 1000343 |
|
_database_code_amcsd 0012579 |
|
5.083 5.083 23.034 90 90 120 P6_3/mmc |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
La1 1/3 2/3 .1454 .0063 .0063 .0063 .00315 0 0 |
|
Na1 0 0 .25 .016 .016 .009 .0080 0 0 |
|
Na2 1/3 2/3 .5221 .017 .017 .022 .0085 0 0 |
|
C1 0 0 .0632 .011 .011 .005 .0055 0 0 |
|
C2 1/3 2/3 .6768 .007 .007 .006 .0035 0 0 |
|
F1 1/3 2/3 .25 .024 .024 .007 .012 0 0 |
|
O1 .096 .286 .0620 .5 .012 .009 .013 .0043 -.002 -.0012 |
|
O2 .1883 .3766 .6761 .010 .005 .017 .0025 -.001 -.002 |
|
|
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|
| |
|
Cu F K O3 |
| |
Mercier N, Leblanc M |
| |
European Journal of Solid State and Inorganic Chemistry 31 (1994) 423-430 |
|
Synthesis, characterization and crystal structure of a new copper |
|
fluorocarbonate K Cu (C O3) F |
|
_cod_database_code 1000372 |
|
_database_code_amcsd 0012589 |
|
3.972 5.038 9.005 90 90 90 Pmc2_1 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K1 .5 .7108 .0759 .0123 .0166 .0192 0 0 .0022 |
|
Cu1 0 .7833 .7340 .0083 .0119 .0086 0 0 -.0025 |
|
F1 .5 .1961 .2287 .0102 .0268 .0266 0 0 .0012 |
|
C1 0 .2168 .9139 .0110 .0111 .0077 0 0 .0002 |
|
O1 0 .0398 .4239 .0182 .0106 .0082 0 0 .0001 |
|
O2 0 .3545 .0352 .0215 .0115 .0086 0 0 -.0019 |
|
O3 0 .6674 .2884 .0241 .0141 .0082 0 0 -.0031 |
|
|
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|
| |
|
Ba Cu F2 O3 |
| |
Leblanc M, Mercier N, Attfield J |
| |
European Journal of Solid State and Inorganic Chemistry 32 (1995) 535-538 |
|
Revision of the structure of Ba Cu (C O3) F2 by neutron diffraction |
|
_cod_database_code 1000394 |
|
_database_code_amcsd 0012598 |
|
4.8866 8.531 9.582 90 90 90 Pbcm |
|
atom x y z |
|
Ba1 .2733 .25 0 |
|
Cu1 .7521 .4139 .25 |
|
F1 .7599 .4144 .4489 |
|
C1 .2117 .5843 .25 |
|
O1 .2851 .4410 .25 |
|
O2 -.0480 .6171 .25 |
|
O3 .6183 .1957 .25 |
|
|
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|
| |
|
F4 Gd2 K4 O9 |
| |
Mercier N, Leblanc M, Durand J |
| |
European Journal of Solid State and Inorganic Chemistry 34 (1997) 241-249 |
|
New frequency doubling compounds: K4Ln2(CO3)3F4 (Ln = Pr,Nd,Sm,Gd,Eu); |
|
crystal structure and characterization |
|
_cod_database_code 1000474 |
|
_database_code_amcsd 0012607 |
|
9.0268 9.0268 13.684 90 90 120 R32 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Gd1 0 0 .3561 .0091 .0091 .0090 .0046 0 0 |
|
K1 0 0 0 .0155 .0155 .0209 .0076 0 0 |
|
K2 .3719 0 .5 .0329 .0290 .0194 .0145 -.0031 -.0062 |
|
C1 .6457 0 0 .0100 .0086 .042 .0043 -.0010 -.0020 |
|
O1 .1428 .7850 .0017 .0106 .0115 .0824 .0035 .0051 .0016 |
|
O2 .5023 0 0 .0124 .0173 .0506 .0087 -.0020 -.0039 |
|
F1 0 0 .1945 .0298 .0298 .0127 .0149 0 0 |
|
F2 .0505 .8997 .5002 .333 .0136 .092 .0143 .018 .011 -.002 |
|
|
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|
| |
|
F2 Gd K O3 |
| |
Mercier N, Leblanc M, Antic-Fidancev E, Lemaitre-Blaise M, Porcher P |
| |
Journal of Alloys and Compounds 225 (1995) 198-202 |
|
Structure and optical properties of K Gd (C O3) F2 : Eu(3+) |
|
_cod_database_code 1000395 |
|
_database_code_amcsd 0012767 |
|
7.006 11.181 21.86499 90 90 90 *Fddd |
|
.125 .125 .125 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K1 .125 .125 .2075 .0057 .0067 .0063 0 -.0006 0 |
|
Gd1 .125 .4424 .125 .0194 .0131 .0181 .0045 0 0 |
|
F1 .8106 .7708 .1090 .0191 .0119 .0050 -.0004 0 0 |
|
C1 .125 .125 .5030 .0131 .0086 .0088 -.0055 0 0 |
|
O1 .125 .125 .5627 .0137 .0174 .0105 .0012 .0032 .0026 |
|
O2 .7849 .6242 .4744 .0098 .0149 .0390 .0036 -.0073 -.0149 |
|
|
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|
| |
|
Na3Eu(CO3)3 |
| |
Mercier N, Leblanc M, Antic-Fidancev E, Lemaitre-Blaise M |
| |
Journal of Solid State Chemistry 132 (1997) 33-40 |
|
Structural and optical investigations of sodium europium carbonate Na3Eu(CO3)3 |
|
_cod_database_code 1000450 |
|
_database_code_amcsd 0013932 |
|
9.942 11.024 7.147 90 90 90 Ama2 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na1 .25 .7926 .0019 .0118 .0067 .0094 0 0 .0024 |
|
Na2 0 0 .0667 .0166 .0124 .0209 -.0012 0 0 |
|
Na3 .25 .0180 .3874 .0137 .0102 .0170 0 0 .0022 |
|
Eu1 .25 .72838 .5 .0070 .0061 .0077 0 0 .00045 |
|
C1 -.0011 .2039 .3259 .0093 .0104 .0086 -.0007 .0016 .0000 |
|
C2 .25 .0122 .7714 .0137 .007 .0125 0 0 -.0022 |
|
O1 .25 .1158 .6924 .0285 .0094 .0118 0 0 .0020 |
|
O2 .1131 .1648 .2662 .0075 .0158 .0142 .0024 .0028 .0015 |
|
O3 .1093 .8586 .2991 .0095 .0119 .0217 -.0029 -.0034 .0046 |
|
O4 .25 .4133 .1790 .0276 .0111 .0148 0 0 -.0040 |
|
O5 .0101 .1969 -.0830 .0140 .0164 .0222 -.0034 -.0046 .0108 |
|
O6 .25 .0096 -.0444 .0206 .0114 .0097 0 0 .0019 |
|
|
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|
| |
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