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DOE OSTI2020

Materials Data on Li2Mo3S4 by Materials Project

Li2Mo3S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.48 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.52 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.21 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.64 Å. In the second Mo2+ site, Mo2+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.48–2.62 Å. In the third Mo2+ site, Mo2+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.48–2.64 Å. In the fourth Mo2+ site, Mo2+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.62 Å. In the fifth Mo2+ site, Mo2+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.62 Å. In the sixth Mo2+ site, Mo2+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.48–2.64 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo2+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo2+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Li1+ and three Mo2+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo2+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo2+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo2+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMo3Br7 by Materials Project

RbMo3Br7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.50–3.70 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.43–3.95 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.68 Å. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are three shorter (2.62 Å) and two longer (2.63 Å) Mo–Br bond lengths. In the third Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.65 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.61–2.65 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are two shorter (2.62 Å) and three longer (2.63 Å) Mo–Br bond lengths. In the sixth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.68 Å. There are fourteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to one Rb1+ and three Mo2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Mo2+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to one Rb1+ and three Mo2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the ninth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the tenth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Mo2+ atom. In the twelfth Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the fourteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(Mo2Cl5)3 by Materials Project

Bi(Mo2Cl5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.49 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.45–2.49 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.53 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.53 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.50 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are three shorter (2.48 Å) and two longer (2.49 Å) Mo–Cl bond lengths. Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.52–3.19 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Mo2+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Bi3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo2+ and one Bi3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Bi3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Bi3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Bi3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMo6Cl13 by Materials Project

LiMo6Cl13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 trigonal pyramids that share corners with four MoCl5 square pyramids. There are a spread of Li–Cl bond distances ranging from 2.44–2.57 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one LiCl4 trigonal pyramid and edges with four MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.46–2.49 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.59 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.61 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one LiCl4 trigonal pyramid and edges with four MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.45–2.50 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one LiCl4 trigonal pyramid and edges with four MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.50 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one LiCl4 trigonal pyramid and edges with four MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.46–2.50 Å. There are thirteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Mo2+ atom. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Mo2+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mo2+ atom. In the tenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMo6Br13 by Materials Project

NaMo6Br13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.91–3.57 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing MoBr5 square pyramids. There are four shorter (2.62 Å) and one longer (2.81 Å) Mo–Br bond lengths. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.60–2.82 Å. In the third Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are three shorter (2.62 Å) and two longer (2.63 Å) Mo–Br bond lengths. In the fourth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.59–2.64 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are one shorter (2.61 Å) and four longer (2.62 Å) Mo–Br bond lengths. In the sixth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.59–2.63 Å. There are thirteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the second Br1- site, Br1- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo2+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to one Na1+ and three Mo2+ atoms. In the fourth Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Mo2+ atoms. In the sixth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo2+ atom. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the eighth Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the ninth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo2+ atom. In the tenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the twelfth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the thirteenth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgMo6Br13 by Materials Project

Mo6AgBr13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.61–2.75 Å. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one AgBr4 trigonal pyramid and edges with four MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.64 Å. In the third Mo2+ site, Mo2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.60–2.76 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one AgBr4 trigonal pyramid and edges with four MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.59–2.64 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one AgBr4 trigonal pyramid and edges with four MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.61–2.64 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one AgBr4 trigonal pyramid and edges with four MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.60–2.65 Å. Ag1+ is bonded to four Br1- atoms to form distorted AgBr4 trigonal pyramids that share corners with four MoBr5 square pyramids. There are a spread of Ag–Br bond distances ranging from 2.69–2.91 Å. There are thirteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the sixth Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the seventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the tenth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Mo2+ atoms. In the eleventh Br1- site, Br1- is bonded in a bent 150 degrees geometry to one Mo2+ and one Ag1+ atom. In the twelfth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the thirteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMoP by Materials Project

HfMoP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Mo and five P atoms. There are two shorter (2.93 Å) and four longer (2.98 Å) Hf–Mo bond lengths. There are four shorter (2.71 Å) and one longer (2.80 Å) Hf–P bond lengths. Mo is bonded in a 10-coordinate geometry to six equivalent Hf and four P atoms. There are two shorter (2.45 Å) and two longer (2.63 Å) Mo–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Mo atoms. In the second P site, P is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(MoO4)2 by Materials Project

UMo2O8 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are five inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.50 Å. In the second U4+ site, U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.20 Å) and three longer (2.21 Å) U–O bond lengths. In the third U4+ site, U4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.45 Å. In the fourth U4+ site, U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six MoO4 tetrahedra. All U–O bond lengths are 2.20 Å. In the fifth U4+ site, U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six MoO4 tetrahedra. All U–O bond lengths are 2.19 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one U4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one U4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(MoO4)2 by Materials Project

Th(MoO4)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.39 Å) and six longer (2.48 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Th–O bond distances ranging from 2.18–2.74 Å. In the third Th4+ site, Th4+ is bonded to seven O2- atoms to form distorted ThO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Th–O bond distances ranging from 2.36–2.44 Å. In the fourth Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.41 Å) and six longer (2.45 Å) Th–O bond lengths. In the fifth Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.42 Å) and three longer (2.47 Å) Th–O bond lengths. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ThO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.82 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ThO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ThO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.82 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ThO7 pentagonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.76–1.89 Å. In the sixth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.77 Å) and one longer (1.86 Å) Mo–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Th4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Th4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Th4+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Th4+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2(MoO4)3 by Materials Project

Cr2(MoO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–38°. There is two shorter (1.78 Å) and two longer (1.79 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–46°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–42°. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–44°. All Mo–O bond lengths are 1.79 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.01 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Cr3+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the twenty-second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2(MoO4)3 by Materials Project

In2(MoO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 11–39°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 15–39°. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 12–39°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 6–39°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.17 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.19 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.20 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.19 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one In3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one In3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one In3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2(MoO4)3 by Materials Project

Fe2(MoO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–36°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–34°. All Mo–O bond lengths are 1.79 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–36°. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–38°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.04 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3H9Br3(ClO)4 by Materials Project

Mo3Br3Cl4H9O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen tetrahydrate molecules and two Mo3Br3Cl4 clusters. In each Mo3Br3Cl4 cluster, there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to one Br1- and four Cl1- atoms to form edge-sharing MoBrCl4 square pyramids. The Mo–Br bond length is 2.65 Å. There are a spread of Mo–Cl bond distances ranging from 2.57–2.62 Å. In the second Mo2+ site, Mo2+ is bonded to one Br1- and four Cl1- atoms to form edge-sharing MoBrCl4 square pyramids. The Mo–Br bond length is 2.63 Å. There are a spread of Mo–Cl bond distances ranging from 2.57–2.63 Å. In the third Mo2+ site, Mo2+ is bonded to one Br1- and four Cl1- atoms to form distorted edge-sharing MoBrCl4 trigonal bipyramids. The Mo–Br bond length is 2.58 Å. There are a spread of Mo–Cl bond distances ranging from 2.69–2.81 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mo2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mo2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Mo2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni2Mo by Materials Project

Ni2Mo crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Mo is bonded to two equivalent Mo and ten equivalent Ni atoms to form distorted MoNi10Mo2 cuboctahedra that share corners with two equivalent MoNi10Mo2 cuboctahedra, corners with ten equivalent NiNi7Mo5 cuboctahedra, edges with twelve equivalent MoNi10Mo2 cuboctahedra, edges with twelve equivalent NiNi7Mo5 cuboctahedra, faces with four equivalent MoNi10Mo2 cuboctahedra, and faces with fourteen equivalent NiNi7Mo5 cuboctahedra. Both Mo–Mo bond lengths are 2.65 Å. There are two shorter (2.56 Å) and eight longer (2.61 Å) Mo–Ni bond lengths. Ni is bonded to five equivalent Mo and seven equivalent Ni atoms to form distorted NiNi7Mo5 cuboctahedra that share corners with five equivalent MoNi10Mo2 cuboctahedra, corners with seven equivalent NiNi7Mo5 cuboctahedra, edges with six equivalent MoNi10Mo2 cuboctahedra, edges with eighteen equivalent NiNi7Mo5 cuboctahedra, faces with seven equivalent MoNi10Mo2 cuboctahedra, and faces with eleven equivalent NiNi7Mo5 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.58–2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3Os by Materials Project

Mo3Os crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Mo is bonded in a 6-coordinate geometry to two equivalent Mo and four equivalent Os atoms. Both Mo–Mo bond lengths are 2.50 Å. All Mo–Os bond lengths are 2.80 Å. Os is bonded to twelve equivalent Mo atoms to form a mixture of face and edge-sharing OsMo12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(TeMo)3 by Materials Project

Na(MoTe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Na is bonded in a 9-coordinate geometry to nine equivalent Te atoms. There are six shorter (3.40 Å) and three longer (3.69 Å) Na–Te bond lengths. Mo is bonded in a 10-coordinate geometry to six equivalent Mo and four equivalent Te atoms. There are two shorter (2.67 Å) and four longer (2.78 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.82–2.89 Å. Te is bonded in a 7-coordinate geometry to three equivalent Na and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrMo3 by Materials Project

PrMo3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve equivalent Mo atoms. There are six shorter (3.27 Å) and six longer (3.43 Å) Pr–Mo bond lengths. Mo is bonded in a 10-coordinate geometry to four equivalent Pr and six equivalent Mo atoms. There are two shorter (2.65 Å) and four longer (2.69 Å) Mo–Mo bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VMo by Materials Project

MoV crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. V is bonded to six equivalent V and six equivalent Mo atoms to form VV6Mo6 cuboctahedra that share corners with eighteen equivalent VV6Mo6 cuboctahedra, edges with six equivalent VV6Mo6 cuboctahedra, edges with twelve equivalent MoV6Mo6 cuboctahedra, faces with eight equivalent VV6Mo6 cuboctahedra, and faces with twelve equivalent MoV6Mo6 cuboctahedra. All V–V bond lengths are 2.70 Å. All V–Mo bond lengths are 2.86 Å. Mo is bonded to six equivalent V and six equivalent Mo atoms to form MoV6Mo6 cuboctahedra that share corners with eighteen equivalent MoV6Mo6 cuboctahedra, edges with six equivalent MoV6Mo6 cuboctahedra, edges with twelve equivalent VV6Mo6 cuboctahedra, faces with eight equivalent MoV6Mo6 cuboctahedra, and faces with twelve equivalent VV6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗