Materials Data on Mo2AsP3 by Materials Project

Mo2AsP3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to one As3- and six P+0.33- atoms to form distorted MoAsP6 pentagonal bipyramids that share corners with eight equivalent MoAs2P5 pentagonal bipyramids, edges with two equivalent MoAs2P5 pentagonal bipyramids, and faces with two equivalent MoAsP6 pentagonal bipyramids. The Mo–As bond length is 2.57 Å. There are a spread of Mo–P bond distances ranging from 2.49–2.53 Å. In the second Mo2+ site, Mo2+ is bonded to two equivalent As3- and five P+0.33- atoms to form distorted MoAs2P5 pentagonal bipyramids that share corners with eight equivalent MoAsP6 pentagonal bipyramids, edges with two equivalent MoAsP6 pentagonal bipyramids, and faces with two equivalent MoAs2P5 pentagonal bipyramids. Both Mo–As bond lengths are 2.59 Å. There are a spread of Mo–P bond distances ranging from 2.47–2.57 Å. As3- is bonded in a distorted rectangular see-saw-like geometry to three Mo2+ and one P+0.33- atom. The As–P bond length is 2.28 Å. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a distorted rectangular see-saw-like geometry to three Mo2+ and one P+0.33- atom. The P–P bond length is 2.21 Å. In the second P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to four Mo2+ and one As3- atom. In the third P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to four Mo2+ and one P+0.33- atom.

Mo₂AsP₃结晶于单斜晶系Cm空间群（monoclinic Cm space group），结构为三维框架。体系中存在两个不等价的二价钼（Mo²⁺）位点：在首个Mo²⁺位点中，Mo²⁺与1个三价砷（As³⁻）离子及6个电荷为+0.33的磷（P⁺0.33）原子配位，形成畸变的MoAsP₆五角双锥（pentagonal bipyramids）；该五角双锥通过顶角与8个等价的MoAs₂P₅五角双锥共享、通过棱边与2个等价的MoAs₂P₅五角双锥共享、通过面与2个等价的MoAsP₆五角双锥共享。Mo-As键长为2.57埃，Mo-P键长分布于2.49~2.53埃区间。在第二个Mo²⁺位点中，Mo²⁺与2个等价的As³⁻离子及5个P⁺0.33原子配位，形成畸变的MoAs₂P₅五角双锥；该五角双锥通过顶角与8个等价的MoAsP₆五角双锥共享、通过棱边与2个等价的MoAsP₆五角双锥共享、通过面与2个等价的MoAs₂P₅五角双锥共享。两处Mo-As键长均为2.59埃，Mo-P键长分布于2.47~2.57埃区间。As³⁻以畸变矩形跷跷板状几何构型（distorted rectangular see-saw-like geometry）与3个Mo²⁺离子及1个P⁺0.33原子配位，As-P键长为2.28埃。体系中存在三个不等价的P⁺0.33位点：在首个P⁺0.33位点中，P⁺0.33以畸变矩形跷跷板状几何构型与3个Mo²⁺离子及1个P⁺0.33原子配位，P-P键长为2.21埃；在第二个P⁺0.33位点中，P⁺0.33以五配位几何构型（5-coordinate geometry）与4个Mo²⁺离子及1个As³⁻离子配位；在第三个P⁺0.33位点中，P⁺0.33以五配位几何构型与4个Mo²⁺离子及1个P⁺0.33原子配位。