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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mo3O8 by Materials Project

Mo3O8 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Mo3O8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.94–2.12 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.90–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Mo+5.33+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Mo+5.33+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Mo+5.33+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Mo+5.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(Mo3O8)2 by Materials Project

Zn(Mo3O8)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Zn(Mo3O8)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ZnO6 octahedra and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mo–O bond distances ranging from 1.94–2.09 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share an edgeedge with one ZnO6 octahedra and edges with four equivalent MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.95–2.09 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent MoO6 octahedra and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.13 Å) and three longer (2.22 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mo5+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mo5+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Mo5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3O8 by Materials Project

Mo3O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Mo3O8 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There is two shorter (1.94 Å) and four longer (1.96 Å) Mo–O bond length. In the second Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form distorted edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.92–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent Mo+5.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.33+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Mo+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3O8 by Materials Project

Mo3O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Mo3O8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form distorted edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.88–2.27 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.80–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Mo+5.33+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Mo+5.33+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mo+5.33+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Mo+5.33+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.33+ atoms.

36 MATERIALS SCIENCE↗