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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mo2As3P by Materials Project

Mo2As3P 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 seven As3- atoms to form a mixture of distorted face and corner-sharing MoAs7 pentagonal bipyramids. There are a spread of Mo–As bond distances ranging from 2.59–2.77 Å. In the second Mo2+ site, Mo2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Mo–As bond distances ranging from 2.58–2.79 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to five Mo2+ and three equivalent As3- atoms. There are two shorter (2.92 Å) and one longer (2.97 Å) As–As bond lengths. In the second As3- site, As3- is bonded in a 8-coordinate geometry to five Mo2+ and three equivalent As3- atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to three Mo2+ and three equivalent P5+ atoms. There are one shorter (2.38 Å) and two longer (2.73 Å) As–P bond lengths. P5+ is bonded in a 1-coordinate geometry to three equivalent As3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗