Ba4Nb2O3F12
Crosnier-Lopez M, Fourquet J
Journal of Solid State Chemistry 103 (1993) 131-138
Synthesis and crystal structure of Ba4Nb2O3F12
_cod_database_code 1000324
_database_code_amcsd 0013769
22.672 13.075 14.996 90 114.234 90 C2/c
atom     x      y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba1  .4155  .0063 .6119  .0140  .0088  .0120  .0005  .0069  .0002
Ba2  .4063  .1619 .3407  .0106  .0106  .0084 -.0006  .0032  .0009
Ba3  .4232  .6607 .6106  .0150  .0105  .0132 -.0013  .0088 -.0010
Ba4  .4172  .3319 .6114  .0113  .0087  .0098 -.0006  .0038  .0002
Ba5  .5870  .5058 .1434  .0127  .0103  .0090  .0002  .0029  .0006
Ba6  .7600  .3242 .1678  .0096  .0114  .0096  .0005  .0047  .0005
Nb1  .7628  .3614 .5871  .0110  .0105  .0069 -.0030  .0018  .0007
Nb2  .5610  .1662 .6026  .0086  .0106  .0072 -.0004  .0033 -.0003
Nb3  .7608  .0425 .1111  .0091  .0086  .0080 -.0005  .0038 -.0012
F1   .4568  .1653 .5386  .0102  .0156  .0117 -.0030  .0045 -.0023
F2   .5407  .1631 .4559  .0215  .0136  .0082 -.0006  .0068 -.0011
F3   .4568  .4953 .5473  .0163  .0134  .0109 -.0007  .0068  .0022
F4   .3683  .3344 .4102  .0160  .0152  .0147 -.0005  .0077  .0003
F5   .1751  .1394 .2873  .0191  .0112  .0164  .0002  .0007  .0024
F6   .3544  .1673 .6170  .0158  .0143  .0269  .0002  .0129 -.0004
F7   .2855  .3649 .5256  .0171  .0266  .0151  .0035  .0061 -.0095
F8   .4505  .3337 .2998  .0193  .0118  .0161 -.0003  .0087  .0003
F9   .3653  .8254 .6376  .0187  .0189  .0252   .009  .0145  .0079
F10  .6443  .4853 .3583  .0146  .0188  .0210 -.0071  .0076  .0018
F11  .2749  .4550 .2231  .0223  .0177  .0188 -.0012  .0086  .0065
F12  .5465  .3129 .5495  .0364  .0097  .0218 -.0011  .0131 -.0019
F13  .4316 -.0199 .4384  .0534  .0084  .0240  .0027  .0109  .0002
F14     .5  .4552   .75  .0505  .0234  .0228      0 -.0108      0
F15  .5441  .2553 .6994  .0206  .0548  .0143  .0077  .0054 -.0176
F16  .2812  .2219 .2056  .0196  .0203   .012  .0047  .0059 -.0043
F17  .4538 -.0699 .3037  .0263  .0511  .0190 -.0075  .0092  .0166
F18  .1894  .4717 .8149  .0306  .0143  .0176  .0037  .0122  .0067
F19     .5  .8852   .75  .0454  .0193  .0206      0 -.0075      0
O1   .1430  .3210 .1517  .0119  .0323  .0162 -.0010  .0031  .0004
O2   .2205  .4520 .0062  .0151  .0146  .0134  .0002  .0046 -.0073
O3   .1851 -.0993 .5659  .0122  .0646  .0285  .0058  .0078  .0258
O4   .3057  .1144 .3946  .0166  .0232  .0209 -.0058  .0088  .0018
O5     .25    .25     0  .1126  .0287  .0209  .0418  .0323  .0121