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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MoAs2 by Materials Project

MoAs2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mo6+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Mo–As bond distances ranging from 2.59–2.75 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to three equivalent Mo6+ and three equivalent As3- atoms. There are one shorter (2.47 Å) and two longer (2.75 Å) As–As bond lengths. In the second As3- site, As3- is bonded in a 8-coordinate geometry to five equivalent Mo6+ and three equivalent As3- atoms. All As–As bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo5As4 by Materials Project

Mo5As4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded to five equivalent As3- atoms to form a mixture of distorted corner and edge-sharing MoAs5 square pyramids. There are a spread of Mo–As bond distances ranging from 2.51–2.69 Å. In the second Mo+2.40+ site, Mo+2.40+ is bonded in a square co-planar geometry to four equivalent As3- atoms. All Mo–As bond lengths are 2.82 Å. As3- is bonded in a 6-coordinate geometry to six Mo+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2As3 by Materials Project

Mo2As3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six As3- atoms to form a mixture of edge, face, and corner-sharing MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Mo–As bond distances ranging from 2.53–2.61 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six As3- atoms to form a mixture of distorted edge, face, and corner-sharing MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Mo–As bond distances ranging from 2.55–2.63 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 5-coordinate geometry to four Mo+4.50+ and one As3- atom. The As–As bond length is 3.01 Å. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four Mo+4.50+ atoms. In the third As3- site, As3- is bonded in a 5-coordinate geometry to four Mo+4.50+ and one As3- atom. The As–As bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoAs by Materials Project

MoAs is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent As3- atoms to form a mixture of distorted face, edge, and corner-sharing MoAs6 pentagonal pyramids. There are a spread of Mo–As bond distances ranging from 2.55–2.69 Å. As3- is bonded in a 8-coordinate geometry to six equivalent Mo3+ and two equivalent As3- atoms. Both As–As bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗