Ba16 Cu13 N15
Niewa R, DiSalvo F
Journal of Alloys and Compounds 279 (1998) 153-160
Breaking up chains: the nitridocuprates(I) Ba(CuN), Ba16((CuN)8)(Cu2N3)(Cu3N4)
and Ca4Ba(CuN2)2
_cod_database_code 1005051
_database_code_amcsd 0012819
9.5611 7.2731 13.5225 90 93.115 90 P2_1/c
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba1  .0967 .4785 .2138       .015   .027   .156 -.0080  -.021   .054
Ba2  .2490 .0214 .1684       .023   .004   .018  .0007  .0054 -.0003
Ba3  .4107 .3124 .4122       .016   .008   .011  .0004 -.0052  .0024
Ba4  .7677 .3380 .0447       .020   .063   .014  -.007 -.0063  -.012
N1    .029  .218  .079  .5
N2    .152  .141  .335
N3    .332  .648  .144
N4    .497  .186  .101
Cu1  .4218 .4167 .1284       .018   .005   .019   .001  -.004  -.003
Cu2  .5849 .1686 .2285       .017   .007   .010   .000  -.006   .000
Cu3  .0770  .324 .4265  .5   .015   .035   .021  -.003  -.004  -.015
Cu4  .0869 .1972 .4570  .5   .018   .012   .018   .002  -.002  -.004
Cu5      0     0     0  .5   .028   .017   .018  -.007  -.006   .004
N5       0     0     0  .5   .028   .017   .018  -.007  -.006   .004