Materials Data on Mo2AsP3 by Materials Project

Abstract

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.