|
Brushite |
 |
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 4.2 K |
|
_database_code_amcsd 0008880 |
|
5.79903 15.1254 6.18398 90 116.429 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3274 .25 .0038 |
|
P -.0094 .3227 .7285 .0002 |
|
OD1 -.0097 .3679 -.0351 .0040 |
|
O2 .2556 .2819 .8215 .0025 |
|
O3 -.0650 .3933 .5415 .0034 |
|
O4 .7791 .2532 .6355 .0012 |
|
OD2O1 .3676 .4258 .4861 .0040 |
|
OD2O2 .5257 .4464 .0135 .0077 |
|
D1 -.0979 .3303 .0346 .0169 |
|
D2 .3844 .4894 .4920 .0139 |
|
D3 .2050 .4122 .4862 .0159 |
|
D4 .5117 .5107 .0160 .0222 |
|
D5 .5007 .4332 .8546 .0248 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 10 K |
|
_database_code_amcsd 0008881 |
|
5.7990 15.1255 6.1839 90 116.428 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3274 .25 .0036 |
|
P -.0100 .3227 .7280 .0004 |
|
OD1 -.0098 .3680 -.0356 .0037 |
|
O2 .2553 .2819 .8209 .0026 |
|
O3 -.0647 .3933 .5408 .0037 |
|
O4 .7794 .2531 .6349 .0014 |
|
OD2O1 .3672 .4258 .4858 .0035 |
|
OD2O2 .5252 .4463 .0131 .0085 |
|
D1 -.0981 .3301 .0338 .0170 |
|
D2 .3842 .4895 .4916 .0138 |
|
D3 .2055 .4120 .4859 .0157 |
|
D4 .5116 .5107 .0156 .0222 |
|
D5 .5010 .4330 .8543 .0254 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Note: Obvious typo in the x-coordinate of D2 corrected |
|
Sample: T = 20 K |
|
_database_code_amcsd 0008882 |
|
5.7991 15.1251 6.1840 90 116.429 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3275 .25 .0041 |
|
P -.0091 .3226 .7282 .0004 |
|
OD1 -.0094 .3680 -.0353 .0036 |
|
O2 .2560 .2819 .8213 .0024 |
|
O3 -.0639 .3933 .5415 .0036 |
|
O4 .7797 .2531 .6352 .0015 |
|
OD2O1 .3680 .4258 .4859 .0033 |
|
OD2O2 .5264 .4464 .0133 .0085 |
|
D1 -.0968 .3303 .0348 .0171 |
|
D2 .3850 .4894 .4916 .0145 |
|
D3 .2062 .4120 .4860 .0154 |
|
D4 .5125 .5106 .0160 .0230 |
|
D5 .5003 .4332 .8541 .0256 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 30 K |
|
_database_code_amcsd 0008883 |
|
5.7990 15.1255 6.1839 90 116.427 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3273 .25 .0034 |
|
P -.0092 .3228 .7281 .0002 |
|
OD1 -.0096 .3678 -.0355 .0046 |
|
O2 .2561 .2819 .8210 .0030 |
|
O3 -.0644 .3933 .5411 .0037 |
|
O4 .7794 .2537 .6352 .0014 |
|
OD2O1 .3677 .4258 .4861 .0040 |
|
OD2O2 .5252 .4465 .0134 .0084 |
|
D1 -.0983 .3298 .0338 .0173 |
|
D2 .3848 .4894 .4919 .0141 |
|
D3 .2058 .4119 .4853 .0157 |
|
D4 .5118 .5108 .0160 .0232 |
|
D5 .5011 .4328 .8543 .0249 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 40 K |
|
_database_code_amcsd 0008884 |
|
5.7991 15.1253 6.1842 90 116.428 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3273 .25 .0039 |
|
P -.0095 .3226 .7288 .0005 |
|
OD1 -.0097 .3680 -.0352 .0038 |
|
O2 .2556 .2817 .8216 .0027 |
|
O3 -.0640 .3933 .5419 .0035 |
|
O4 .7796 .2532 .6357 .0017 |
|
OD2O1 .3673 .4258 .4861 .0039 |
|
OD2O2 .5255 .4464 .0135 .0085 |
|
D1 -.0973 .3302 .0349 .0170 |
|
D2 .3847 .4894 .4920 .0143 |
|
D3 .2057 .4120 .4860 .0161 |
|
D4 .5124 .5107 .0166 .0228 |
|
D5 .5013 .4331 .8552 .0249 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 50 K |
|
_database_code_amcsd 0008885 |
|
5.7992 15.1256 6.1844 90 116.426 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3273 .25 .0040 |
|
P -.0095 .3228 .7280 .0005 |
|
OD1 -.0093 .3680 -.0356 .0038 |
|
O2 .2556 .2819 .8213 .0027 |
|
O3 -.0642 .3934 .5413 .0036 |
|
O4 .7791 .2532 .6352 .0015 |
|
OD2O1 .3675 .4258 .4857 .0043 |
|
OD2O2 .5255 .4464 .0133 .0089 |
|
D1 -.0979 .3302 .0342 .0176 |
|
D2 .3840 .4893 .4917 .0143 |
|
D3 .2061 .4121 .4860 .0158 |
|
D4 .5122 .5108 .0162 .0230 |
|
D5 .5007 .4330 .8548 .0258 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 60 K |
|
_database_code_amcsd 0008886 |
|
5.7994 15.1250 6.1850 90 116.426 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3275 .25 .0047 |
|
P -.0085 .3227 .7288 .0003 |
|
OD1 -.0088 .3681 -.0348 .0038 |
|
O2 .2559 .2817 .8222 .0029 |
|
O3 -.0633 .3933 .5420 .0040 |
|
O4 .7802 .2530 .6359 .0016 |
|
OD2O1 .3678 .4256 .4860 .0040 |
|
OD2O2 .5264 .4465 .0140 .0094 |
|
D1 -.0967 .3303 .0349 .0177 |
|
D2 .3853 .4892 .4917 .0146 |
|
D3 .2065 .4120 .4862 .0163 |
|
D4 .5127 .5108 .0168 .0231 |
|
D5 .5013 .4331 .8550 .0255 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 70 K |
|
_database_code_amcsd 0008887 |
|
5.7997 15.1257 6.1857 90 116.425 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3273 .25 .0043 |
|
P -.0088 .3227 .7283 .0007 |
|
OD1 -.0096 .3680 -.0357 .0042 |
|
O2 .2558 .2817 .8212 .0029 |
|
O3 -.0636 .3933 .5411 .0041 |
|
O4 .7797 .2530 .6350 .0018 |
|
OD2O1 .3671 .4258 .4855 .0044 |
|
OD2O2 .5252 .4464 .01287 .0094 |
|
D1 -.0971 .3302 .0342 .0177 |
|
D2 .3849 .4894 .4913 .0147 |
|
D3 .2064 .4119 .4855 .0168 |
|
D4 .5121 .5109 .0161 .0231 |
|
D5 .5009 .4329 .8539 .0268 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 80 K |
|
_database_code_amcsd 0008888 |
|
5.8000 15.1256 6.1866 90 116.422 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3274 .25 .0044 |
|
P -.0089 .3227 .7285 .0005 |
|
OD1 -.0098 .3678 -.0355 .0045 |
|
O2 .2556 .2819 .8214 .0033 |
|
O3 -.0637 .3934 .5412 .0045 |
|
O4 .7799 .2531 .6358 .0018 |
|
OD2O1 .3674 .4258 .4861 .0046 |
|
OD2O2 .5256 .4463 .0132 .0105 |
|
D1 -.0974 .3301 .0343 .0175 |
|
D2 .3843 .4891 .4915 .0147 |
|
D3 .2061 .4118 .4856 .0167 |
|
D4 .5117 .5109 .0156 .0252 |
|
D5 .5007 .4332 .8549 .0272 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 90 K |
|
_database_code_amcsd 0008889 |
|
5.8003 15.1259 6.1873 90 116.422 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3274 .25 .0047 |
|
P -.0101 .3227 .7272 .0004 |
|
OD1 -.0103 .3679 -.0364 .0051 |
|
O2 .2556 .2819 .8210 .0033 |
|
O3 -.0643 .3934 .5407 .0046 |
|
O4 .7787 .2530 .6348 .0021 |
|
OD2O1 .3666 .4256 .4852 .0050 |
|
OD2O2 .5255 .4463 .0131 .0104 |
|
D1 -.0979 .3302 .0337 .0180 |
|
D2 .3841 .4893 .4912 .0154 |
|
D3 .2054 .4122 .4850 .0172 |
|
D4 .5107 .5107 .0156 .0246 |
|
D5 .5003 .4328 .8540 .0280 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 100 K |
|
_database_code_amcsd 0008890 |
|
5.8007 15.1267 6.1887 90 116.419 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3276 .25 .0049 |
|
P -.0098 .3225 .7284 .0006 |
|
OD1 -.0098 .3679 -.0357 .0052 |
|
O2 .2554 .2819 .8214 .0035 |
|
O3 -.0636 .3933 .5413 .0045 |
|
O4 .7789 .2531 .6347 .0023 |
|
OD2O1 .3668 .4256 .4854 .0048 |
|
OD2O2 .5261 .4461 .0138 .0116 |
|
D1 -.0977 .3302 .0344 .0180 |
|
D2 .3845 .4894 .4912 .0153 |
|
D3 .2062 .4119 .4856 .0171 |
|
D4 .5125 .5104 .0168 .0247 |
|
D5 .5009 .4330 .8551 .0287 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 125 K |
|
_database_code_amcsd 0008891 |
|
5.8016 15.1284 6.1916 90 116.418 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3272 .25 .0051 |
|
P -.0097 .3225 .7280 .0008 |
|
OD1 -.0102 .3678 -.0366 .0053 |
|
O2 .2554 .2819 .8217 .0038 |
|
O3 -.06324 .3933 .5409 .0060 |
|
O4 .7795 .2529 .6342 .0026 |
|
OD2O1 .3665 .4256 .4852 .0059 |
|
OD2O2 .5259 .4461 .0138 .0135 |
|
D1 -.0982 .3305 .0338 .0184 |
|
D2 .3839 .4891 .4905 .0164 |
|
D3 .2058 .4116 .4846 .0183 |
|
D4 .5119 .5106 .0171 .0254 |
|
D5 .5000 .4331 .8548 .0303 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 150 K |
|
_database_code_amcsd 0008892 |
|
5.8026 15.1314 6.1956 90 116.416 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3275 .25 .0055 |
|
P -.0102 .3225 .7280 .0011 |
|
OD1 -.0110 .3679 -.0368 .0057 |
|
O2 .2545 .2818 .8216 .0047 |
|
O3 -.06319 .3934 .5413 .0060 |
|
O4 .7780 .2528 .6346 .0027 |
|
OD2O1 .3653 .4255 .4848 .0075 |
|
OD2O2 .5247 .4460 .0134 .0147 |
|
D1 -.0992 .3303 .0332 .0192 |
|
D2 .3829 .4892 .4901 .0166 |
|
D3 .2053 .4117 .4843 .0197 |
|
D4 .5112 .5106 .0171 .0281 |
|
D5 .5006 .4332 .8561 .0334 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 175 K |
|
_database_code_amcsd 0008893 |
|
5.8040 15.1361 6.2006 90 116.414 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3285 .25 .0061 |
|
P -.0096 .3226 .7284 .0011 |
|
OD1 -.0103 .3678 -.0371 .0066 |
|
O2 .2552 .2818 .8221 .0053 |
|
O3 -.0622 .3934 .5412 .0063 |
|
O4 .7786 .2530 .6349 .0033 |
|
OD2O1 .3653 .4256 .4841 .0088 |
|
OD2O2 .5263 .4458 .0149 .0158 |
|
D1 -.0977 .3303 .0339 .0195 |
|
D2 .3850 .4890 .4918 .0169 |
|
D3 .2061 .4118 .4845 .0212 |
|
D4 .5140 .5105 .0181 .0302 |
|
D5 .5024 .4328 .8584 .0350 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 200 K |
|
_database_code_amcsd 0008894 |
|
5.8053 15.1420 6.2060 90 116.413 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3274 .25 .0068 |
|
P -.0104 .3223 .7268 .0011 |
|
OD1 -.0102 .3675 -.0380 .0071 |
|
O2 .2546 .2818 .8210 .0063 |
|
O3 -.0621 .3933 .5407 .0076 |
|
O4 .7785 .2529 .6338 .0041 |
|
OD2O1 .3656 .4256 .4827 .0105 |
|
OD2O2 .5269 .4456 .0153 .0181 |
|
D1 -.0985 .3300 .0322 .0201 |
|
D2 .3837 .4891 .4902 .0183 |
|
D3 .2067 .4117 .4832 .0227 |
|
D4 .5154 .5103 .0171 .0329 |
|
D5 .5032 .4329 .8576 .0393 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 225 K |
|
_database_code_amcsd 0008895 |
|
5.8062 15.1482 6.2118 90 116.410 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3274 .25 .0072 |
|
P -.0096 .3223 .7283 .0011 |
|
OD1 -.0102 .3674 -.0379 .0082 |
|
O2 .2553 .2818 .8229 .0068 |
|
O3 -.0610 .3932 .5417 .0086 |
|
O4 .7782 .2531 .6343 .0047 |
|
OD2O1 .3650 .4257 .4826 .0121 |
|
OD2O2 .5267 .4461 .0163 .0194 |
|
D1 -.0981 .3299 .0333 .0219 |
|
D2 .3837 .4888 .4912 .0195 |
|
D3 .2057 .4118 .4823 .0231 |
|
D4 .5149 .5105 .0191 .0359 |
|
D5 .5038 .4331 .8608 .0427 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 250 K |
|
_database_code_amcsd 0008896 |
|
5.8077 15.1563 6.2186 90 116.408 90 Ia |
|
atom x y z Uiso |
|
Ca .5 .3276 .25 .0079 |
|
P -.0098 .3220 .7281 .0013 |
|
OD1 -.0108 .3672 -.0384 .0089 |
|
O2 .2556 .2821 .8222 .0085 |
|
O3 -.0606 .3931 .5407 .0087 |
|
O4 .7777 .2529 .6341 .0051 |
|
OD2O1 .3654 .4259 .4824 .0148 |
|
OD2O2 .5290 .4455 .0182 .0215 |
|
D1 -.0981 .3300 .0335 .0236 |
|
D2 .3845 .4891 .4907 .0201 |
|
D3 .2067 .4119 .4816 .0262 |
|
D4 .5186 .5102 .0203 .0409 |
|
D5 .5055 .4332 .8630 .0473 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 275 K |
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_database_code_amcsd 0008897 |
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5.8091 15.1656 6.2259 90 116.407 90 Ia |
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atom x y z Uiso |
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Ca .5 .3274 .25 .0082 |
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P -.0082 .3220 .7292 .0015 |
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OD1 -.0105 .3669 -.0391 .0102 |
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O2 .2566 .2817 .8229 .0093 |
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O3 -.0594 .3927 .5413 .0098 |
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O4 .7778 .2532 .6339 .0060 |
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OD2O1 .3655 .4260 .4812 .0154 |
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OD2O2 .5288 .4457 .0191 .0244 |
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D1 -.0982 .3299 .0332 .0249 |
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D2 .3826 .4890 .4899 .0207 |
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D3 .2054 .4119 .4794 .0269 |
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D4 .5188 .5103 .0211 .0462 |
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D5 .5070 .4335 .8655 .0509 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
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Physics and Chemistry of Minerals 31 (2004) 606-624 |
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The role of hydrogen bonding in the thermal expansion and dehydration |
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of brushite, di-calcium phosphate dihydrate |
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Sample: T = 300 K |
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_database_code_amcsd 0008898 |
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5.8105 15.1758 6.2337 90 116.405 90 Ia |
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atom x y z Uiso |
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Ca .5 .3275 .25 .0085 |
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P -.0076 .3222 .7293 .0017 |
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OD1 -.0102 .3665 -.0386 .0109 |
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O2 .2565 .2819 .8236 .0108 |
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O3 -.0589 .3928 .5415 .0105 |
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O4 .7781 .2531 .6349 .0065 |
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OD2O1 .3658 .4260 .4818 .0185 |
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OD2O2 .5293 .4457 .0208 .0256 |
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D1 -.0990 .3300 .0329 .0270 |
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D2 .3827 .4886 .4883 .0236 |
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D3 .2056 .4119 .4781 .0284 |
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D4 .5216 .5099 .0219 .0524 |
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D5 .5085 .4338 .8677 .0551 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
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Sample: T = 325 K |
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_database_code_amcsd 0008899 |
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5.8119 15.1867 6.2416 90 116.405 90 Ia |
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atom x y z Uiso |
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Ca .5 .3273 .25 .0081 |
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P -.0084 .3227 .7291 .0022 |
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OD1 -.0118 .3666 -.0397 .0116 |
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O2 .2551 .2818 .8228 .0114 |
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O3 -.0583 .3925 .5405 .0120 |
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O4 .7774 .2535 .6340 .0071 |
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OD2O1 .3640 .4264 .4817 .0203 |
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OD2O2 .5301 .4462 .0217 .0271 |
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D1 -.1003 .3300 .0315 .0297 |
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D2 .3813 .4886 .4870 .0259 |
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D3 .2047 .4123 .4772 .0293 |
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D4 .5190 .5096 .0203 .0641 |
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D5 .5072 .4343 .8683 .0611 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
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Sample: T = 350 K |
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_database_code_amcsd 0008900 |
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5.8132 15.1973 6.2497 90 116.406 90 Ia |
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atom x y z Uiso |
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Ca .5 .3271 .25 .0093 |
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P -.0073 .3224 .7286 .0023 |
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OD1 -.0113 .3666 -.0404 .0120 |
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O2 .2552 .2821 .8222 .0129 |
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O3 -.0578 .3922 .5409 .0124 |
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O4 .7783 .2534 .6335 .0073 |
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OD2O1 .3640 .4259 .4805 .0229 |
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OD2O2 .5314 .4459 .0228 .0316 |
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D1 -.1002 .3308 .0308 .0312 |
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D2 .3809 .4886 .4841 .0266 |
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D3 .2050 .4125 .4766 .0291 |
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D4 .5233 .5090 .0199 .0736 |
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D5 .5070 .4343 .8688 .0675 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
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Sample: T = 375 K |
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_database_code_amcsd 0008901 |
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5.8145 15.2086 6.2580 90 116.408 90 Ia |
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atom x y z Uiso |
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Ca .5 .3267 .25 .0101 |
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P -.0053 .3226 .7292 .0031 |
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OD1 -.0107 .3667 -.0420 .0126 |
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O2 .2551 .2817 .8220 .0147 |
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O3 -.0561 .3917 .5404 .0125 |
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O4 .7797 .2538 .6334 .0078 |
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OD2O1 .3631 .4261 .4791 .0232 |
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OD2O2 .5326 .4464 .0232 .0361 |
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D1 -.0992 .3316 .0307 .0315 |
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D2 .3803 .4886 .4821 .0280 |
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D3 .2046 .4120 .4743 .0290 |
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D4 .5260 .5080 .0217 .0836 |
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D5 .5077 .4348 .8702 .0709 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Brushite |
|
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E |
| |
Physics and Chemistry of Minerals 31 (2004) 606-624 |
|
The role of hydrogen bonding in the thermal expansion and dehydration |
|
of brushite, di-calcium phosphate dihydrate |
|
Sample: T = 400 K |
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_database_code_amcsd 0008902 |
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5.8151 15.2179 6.2664 90 116.413 90 Ia |
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atom x y z Uiso |
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Ca .5 .3268 .25 .0110 |
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P -.0032 .3231 .7292 .0030 |
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OD1 -.0109 .3671 -.0436 .0132 |
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O2 .2570 .2812 .8216 .0166 |
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O3 -.0559 .3914 .5398 .0133 |
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O4 .7810 .2538 .6339 .0065 |
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OD2O1 .3620 .4260 .4775 .0287 |
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OD2O2 .5358 .4457 .0259 .0403 |
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D1 -.1002 .3315 .0295 .0340 |
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D2 .3802 .4879 .4810 .0340 |
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D3 .2042 .4119 .4744 .0330 |
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D4 .5305 .5074 .0236 .0946 |
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D5 .5087 .4357 .8732 .0790 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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