Yoo Chung-Yul, Kim Sung-Chul, Lee Seung-Soo, Kim Seung-Joo
Acta Crystallogr Sect E Struct Rep Online. 2009 Oct 7;65(Pt 11):i74. doi: 10.1107/S1600536809040008.
Hexalithium calcium disamarium(III) ditantalum(V) dodeca-oxide, Li(6)CaSm(2)Ta(2)O(12), crystallizes in a cubic garnet-type structure. In the crystal structure, disordered Li atoms occupy two crystallographic sites. One Li has a tetra-hedral coordination environment in the oxide lattice, whereas the other Li atom occupies a significantly distorted octa-hedral site, with site occupancies for the two Li atoms of 0.26 (7) and 0.44 (2), respectively. Ca and Sm atoms are statistically distributed over the same crystallographic position with a occupancy of 2/3 for Sm and of 1/3 for Ca, and are eightfold coordinated by O atoms. The TaO(6) octa-hedron is joined to six others via corner-sharing LiO(4) tetra-hedra. One Li and the O atoms lie on general positions, while the other atoms are situated on special positions. The Sm/Ca position has 222, Ta has , and the tetra-hedrally coordinated Li atom has site symmetry.
六锂二钐(III)二钽(V)十二氧化物Li(6)CaSm(2)Ta(2)O(12)以立方石榴石型结构结晶。在晶体结构中,无序的锂原子占据两个晶体学位置。一个锂在氧化物晶格中具有四面体配位环境,而另一个锂原子占据一个明显扭曲的八面体位置,两个锂原子的位置占有率分别为0.26 (7)和0.44 (2)。钙和钐原子统计分布在相同的晶体学位置上,钐的占有率为2/3,钙的占有率为1/3,并由氧原子进行八重配位。TaO(6)八面体通过共用角的LiO(4)四面体与另外六个八面体相连。一个锂原子和氧原子位于一般位置,而其他原子位于特殊位置。Sm/Ca位置具有222对称性,Ta具有[具体对称性未给出],且四面体配位的锂原子具有位点对称性。