Materials Data on La2(MoO4)3 by Materials Project

La2(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.64 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.84 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Mo6+ atom.

三钼酸二镧（La₂(MoO₄)₃）结晶于单斜晶系C2/c空间群，其结构为三维骨架结构。镧离子（La³+）采取八配位几何构型，与8个氧离子（O²-）成键，La-O键的键长分布范围为2.48~2.64 Å。该体系存在两个不等价的钼离子（Mo⁶+）位点：在第一个Mo⁶+位点中，Mo⁶+以四面体几何构型与4个O²-成键，Mo-O键长分布范围为1.78~1.86 Å；在第二个Mo⁶+位点中，Mo⁶+同样以四面体几何构型与4个O²-成键，其Mo-O键包含2个键长为1.78 Å的较短键与2个键长为1.84 Å的较长键。此外体系存在六个不等价的氧离子位点：在第一个O²-位点中，O²-以畸变的120°弯曲配位几何构型分别与1个La³+和1个Mo⁶+成键；在第二个O²-位点中，O²-采取三配位几何构型，与2个等价的La³+以及1个Mo⁶+成键；在第三个O²-位点中，O²-以畸变的150°弯曲配位几何构型分别与1个La³+和1个Mo⁶+成键；在第四个O²-位点中，O²-以畸变的150°弯曲配位几何构型分别与1个La³+和1个Mo⁶+成键；在第五个O²-位点中，O²-以畸变的120°弯曲配位几何构型分别与1个La³+和1个Mo⁶+成键；在第六个O²-位点中，O²-采取三配位几何构型，与2个等价的La³+以及1个Mo⁶+成键。