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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MoP4 by Materials Project

MoP4 is Hausmannite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mo4+ is bonded to six P1- atoms to form MoP6 octahedra that share corners with six equivalent PMo2P2 tetrahedra and edges with two equivalent MoP6 octahedra. There are a spread of Mo–P bond distances ranging from 2.40–2.48 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a distorted rectangular see-saw-like geometry to one Mo4+ and three P1- atoms. There are a spread of P–P bond distances ranging from 2.22–2.24 Å. In the second P1- site, P1- is bonded to two equivalent Mo4+ and two P1- atoms to form PMo2P2 tetrahedra that share corners with three equivalent MoP6 octahedra, corners with four equivalent PMo2P2 tetrahedra, and an edgeedge with one PMo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. The P–P bond length is 2.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoP2 by Materials Project

MoP2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mo6+ is bonded to seven P3- atoms to form a mixture of distorted edge, face, and corner-sharing MoP7 pentagonal bipyramids. There are two shorter (2.49 Å) and five longer (2.50 Å) Mo–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 5-coordinate geometry to four equivalent Mo6+ and one P3- atom. The P–P bond length is 2.17 Å. In the second P3- site, P3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mo6+ and one P3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoP by Materials Project

MoP is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent P3- atoms to form a mixture of distorted corner, edge, and face-sharing MoP6 pentagonal pyramids. All Mo–P bond lengths are 2.46 Å. P3- is bonded to six equivalent Mo3+ atoms to form a mixture of distorted corner, edge, and face-sharing PMo6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo8P5 by Materials Project

Mo8P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Mo sites. In the first Mo site, Mo is bonded to five P atoms to form distorted edge-sharing MoP5 square pyramids. There are a spread of Mo–P bond distances ranging from 2.44–2.55 Å. In the second Mo site, Mo is bonded in a 2-coordinate geometry to four P atoms. There are a spread of Mo–P bond distances ranging from 2.36–2.64 Å. In the third Mo site, Mo is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mo–P bond distances ranging from 2.36–2.53 Å. In the fourth Mo site, Mo is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mo–P bond distances ranging from 2.42–2.46 Å. In the fifth Mo site, Mo is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mo–P bond distances ranging from 2.39–2.56 Å. In the sixth Mo site, Mo is bonded in a distorted L-shaped geometry to two equivalent P atoms. Both Mo–P bond lengths are 2.43 Å. In the seventh Mo site, Mo is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mo–P bond distances ranging from 2.40–2.51 Å. In the eighth Mo site, Mo is bonded in a 3-coordinate geometry to three P atoms. There are two shorter (2.44 Å) and one longer (2.63 Å) Mo–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 7-coordinate geometry to seven Mo atoms. In the second P site, P is bonded in a 7-coordinate geometry to seven Mo atoms. In the third P site, P is bonded in a 7-coordinate geometry to seven Mo atoms. In the fourth P site, P is bonded in a 6-coordinate geometry to six Mo atoms. In the fifth P site, P is bonded in a 7-coordinate geometry to seven Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoP by Materials Project

MoP is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent P3- atoms to form a mixture of edge and corner-sharing MoP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–P bond lengths are 2.48 Å. P3- is bonded to six equivalent Mo3+ atoms to form a mixture of edge and corner-sharing PMo6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoP by Materials Project

MoP is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo3+ is bonded to four equivalent P3- atoms to form corner-sharing MoP4 tetrahedra. All Mo–P bond lengths are 2.35 Å. P3- is bonded to four equivalent Mo3+ atoms to form corner-sharing PMo4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoP3 by Materials Project

MoP3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo6+ is bonded in a distorted body-centered cubic geometry to fourteen P2- atoms. There are eight shorter (2.63 Å) and six longer (3.03 Å) Mo–P bond lengths. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a body-centered cubic geometry to four equivalent Mo6+ and four equivalent P2- atoms. All P–P bond lengths are 2.63 Å. In the second P2- site, P2- is bonded in a distorted body-centered cubic geometry to six equivalent Mo6+ and eight equivalent P2- atoms.

36 MATERIALS SCIENCE↗