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DOE OSTI2020

Materials Data on SiNi3Mo2 by Materials Project

Mo2Ni3Si is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, ten Ni, and two equivalent Si atoms. There are a spread of Mo–Mo bond distances ranging from 2.77–2.93 Å. There are a spread of Mo–Ni bond distances ranging from 2.71–2.84 Å. Both Mo–Si bond lengths are 2.76 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, eight Ni, and four equivalent Si atoms. There are one shorter (2.86 Å) and two longer (2.93 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.71–2.79 Å. There are two shorter (2.73 Å) and two longer (2.79 Å) Mo–Si bond lengths. In the third Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, eight Ni, and four equivalent Si atoms. There are one shorter (2.84 Å) and two longer (2.93 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.71–2.79 Å. There are two shorter (2.73 Å) and two longer (2.79 Å) Mo–Si bond lengths. In the fourth Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, ten Ni, and two equivalent Si atoms. The Mo–Mo bond length is 2.77 Å. There are a spread of Mo–Ni bond distances ranging from 2.71–2.84 Å. Both Mo–Si bond lengths are 2.76 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to six Mo, two equivalent Ni, and four equivalent Si atoms to form NiSi4Ni2Mo6 cuboctahedra that share corners with eighteen NiSi4Ni2Mo6 cuboctahedra, edges with six NiSi4Ni2Mo6 cuboctahedra, faces with eight equivalent SiSi2Ni4Mo6 cuboctahedra, and faces with ten NiNi6Mo6 cuboctahedra. Both Ni–Ni bond lengths are 2.38 Å. There are two shorter (2.25 Å) and two longer (2.47 Å) Ni–Si bond lengths. In the second Ni site, Ni is bonded to six Mo and six Ni atoms to form NiNi6Mo6 cuboctahedra that share corners with six equivalent SiSi2Ni4Mo6 cuboctahedra, corners with twelve NiSi4Ni2Mo6 cuboctahedra, edges with two equivalent NiNi6Mo6 cuboctahedra, edges with four equivalent SiSi2Ni4Mo6 cuboctahedra, faces with two equivalent SiSi2Ni4Mo6 cuboctahedra, and faces with sixteen NiSi4Ni2Mo6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.32–2.42 Å. In the third Ni site, Ni is bonded to six Mo and six Ni atoms to form NiNi6Mo6 cuboctahedra that share corners with eight equivalent SiSi2Ni4Mo6 cuboctahedra, corners with ten NiSi4Ni2Mo6 cuboctahedra, edges with six NiSi4Ni2Mo6 cuboctahedra, faces with four equivalent SiSi2Ni4Mo6 cuboctahedra, and faces with fourteen NiNi6Mo6 cuboctahedra. Both Ni–Ni bond lengths are 2.37 Å. In the fourth Ni site, Ni is bonded to six Mo, four Ni, and two equivalent Si atoms to form NiSi2Ni4Mo6 cuboctahedra that share corners with four equivalent SiSi2Ni4Mo6 cuboctahedra, corners with eight NiSi4Ni2Mo6 cuboctahedra, edges with six equivalent NiSi2Ni4Mo6 cuboctahedra, faces with six equivalent SiSi2Ni4Mo6 cuboctahedra, and faces with fourteen NiSi4Ni2Mo6 cuboctahedra. Both Ni–Si bond lengths are 2.27 Å. Si is bonded to six Mo, four Ni, and two equivalent Si atoms to form SiSi2Ni4Mo6 cuboctahedra that share corners with four equivalent SiSi2Ni4Mo6 cuboctahedra, corners with fourteen NiNi6Mo6 cuboctahedra, edges with two equivalent SiSi2Ni4Mo6 cuboctahedra, edges with four equivalent NiNi6Mo6 cuboctahedra, faces with four equivalent SiSi2Ni4Mo6 cuboctahedra, and faces with fourteen NiSi4Ni2Mo6 cuboctahedra. There are one shorter (2.35 Å) and one longer (2.42 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMo6(SeS)4 by Materials Project

LaMo6(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of La–Se bond distances ranging from 3.08–3.20 Å. There are a spread of La–S bond distances ranging from 2.85–3.18 Å. There are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.70 Å. There are one shorter (2.41 Å) and one longer (2.53 Å) Mo–S bond lengths. In the second Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.72 Å. There are one shorter (2.42 Å) and one longer (2.47 Å) Mo–S bond lengths. In the third Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.58 Å) and one longer (2.69 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.42–2.54 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.60 Å) and one longer (2.68 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.42–2.68 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.74 Å. There are one shorter (2.42 Å) and one longer (2.48 Å) Mo–S bond lengths. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.69 Å. There are one shorter (2.41 Å) and one longer (2.67 Å) Mo–S bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re9Mo3Se16 by Materials Project

Mo3Re9Se16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to three Re and five Se atoms. There are one shorter (2.65 Å) and two longer (2.70 Å) Mo–Re bond lengths. There are a spread of Mo–Se bond distances ranging from 2.56–2.69 Å. In the second Mo site, Mo is bonded in a 9-coordinate geometry to four Re and five Se atoms. There are a spread of Mo–Re bond distances ranging from 2.65–2.70 Å. There are a spread of Mo–Se bond distances ranging from 2.56–2.69 Å. In the third Mo site, Mo is bonded in a 5-coordinate geometry to three Re and five Se atoms. There are one shorter (2.66 Å) and two longer (2.70 Å) Mo–Re bond lengths. There are a spread of Mo–Se bond distances ranging from 2.56–2.68 Å. There are nine inequivalent Re sites. In the first Re site, Re is bonded in a 6-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.53–2.66 Å. In the second Re site, Re is bonded in a 5-coordinate geometry to two Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.53–2.69 Å. In the third Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.67 Å. In the fourth Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the fifth Re site, Re is bonded in a distorted square pyramidal geometry to five Se atoms. There are a spread of Re–Se bond distances ranging from 2.53–2.70 Å. In the sixth Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.70 Å. In the seventh Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the eighth Re site, Re is bonded in a 5-coordinate geometry to two Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.66 Å. In the ninth Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.66 Å. There are sixteen inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to two Mo and one Re atom. In the second Se site, Se is bonded in a 3-coordinate geometry to one Mo and two Re atoms. In the third Se site, Se is bonded in a 3-coordinate geometry to three Re atoms. In the fourth Se site, Se is bonded in a 3-coordinate geometry to three Re atoms. In the fifth Se site, Se is bonded in a 4-coordinate geometry to two Mo and two Re atoms. In the sixth Se site, Se is bonded in a 4-coordinate geometry to one Mo and three Re atoms. In the seventh Se site, Se is bonded in a 4-coordinate geometry to one Mo and three Re atoms. In the eighth Se site, Se is bonded in a 4-coordinate geometry to four Re atoms. In the ninth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the tenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the eleventh Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the twelfth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the thirteenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to two Mo and two Re atoms. In the fourteenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the fifteenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the sixteenth Se site, Se is bonded in a 4-coordinate geometry to four Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgMo6(SeS)4 by Materials Project

Mo6Ag(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.55 Å) and one longer (2.61 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.43–2.48 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.62 Å. There are one shorter (2.44 Å) and one longer (2.47 Å) Mo–S bond lengths. In the third Mo+2.50+ site, Mo+2.50+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.53 Å) and one longer (2.56 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.43–2.49 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form MoSe3S2 square pyramids that share corners with four MoSe3S2 square pyramids and edges with five MoSe2S3 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.66 Å. There are one shorter (2.43 Å) and one longer (2.55 Å) Mo–S bond lengths. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.54 Å) and one longer (2.65 Å) Mo–Se bond lengths. There are two shorter (2.46 Å) and one longer (2.57 Å) Mo–S bond lengths. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.53 Å) and one longer (2.56 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.46–2.49 Å. Ag1+ is bonded in a distorted body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of Ag–Se bond distances ranging from 2.50–3.16 Å. There are a spread of Ag–S bond distances ranging from 3.29–3.37 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Ag1+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Ag1+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Ag1+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ and one Ag1+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ and one Ag1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo6Pb(SeS)4 by Materials Project

Mo6Pb(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.54 Å) and one longer (2.76 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.47–2.51 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.75 Å. There are one shorter (2.45 Å) and one longer (2.50 Å) Mo–S bond lengths. In the third Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.50 Å) and one longer (2.59 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.47–2.66 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to three Se2- and two S2- atoms to form MoSe3S2 square pyramids that share corners with four MoSe3S2 square pyramids and edges with five MoSe2S3 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.67 Å. There are one shorter (2.48 Å) and one longer (2.75 Å) Mo–S bond lengths. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.52 Å) and one longer (2.67 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.44–2.75 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.51 Å) and one longer (2.60 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.50–2.66 Å. Pb2+ is bonded in a body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of Pb–Se bond distances ranging from 2.90–3.17 Å. There are a spread of Pb–S bond distances ranging from 3.14–3.34 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo+2.33+ and one Pb2+ atom. In the fourth Se2- site, Se2- is bonded in a 10-coordinate geometry to three Mo+2.33+ and one Pb2+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMo6(Se3S)2 by Materials Project

LiMo6(Se3S)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to six Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.50–3.24 Å. There are six inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to four Se2- and one S2- atom to form a mixture of edge and corner-sharing MoSe4S square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.64 Å. The Mo–S bond length is 2.47 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to four Se2- and one S2- atom to form a mixture of edge and corner-sharing MoSe4S square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.68 Å. The Mo–S bond length is 2.47 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.63 Å. There are one shorter (2.46 Å) and one longer (2.47 Å) Mo–S bond lengths. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.67 Å. There are one shorter (2.45 Å) and one longer (2.58 Å) Mo–S bond lengths. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to four Se2- and one S2- atom to form a mixture of edge and corner-sharing MoSe4S square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.68 Å. The Mo–S bond length is 2.45 Å. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to four Se2- and one S2- atom to form a mixture of edge and corner-sharing MoSe4S square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.63 Å. The Mo–S bond length is 2.57 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.50+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmMo6(SeS)4 by Materials Project

SmMo6(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of Sm–Se bond distances ranging from 2.84–3.11 Å. There are a spread of Sm–S bond distances ranging from 2.91–3.26 Å. There are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 trigonal bipyramids. There are one shorter (2.53 Å) and one longer (2.73 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.46–2.53 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.72 Å. There are one shorter (2.44 Å) and one longer (2.54 Å) Mo–S bond lengths. In the third Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form MoSe2S3 square pyramids that share corners with three MoSe3S2 square pyramids, a cornercorner with one MoSe2S3 trigonal bipyramid, edges with four MoSe3S2 square pyramids, and an edgeedge with one MoSe2S3 trigonal bipyramid. There are one shorter (2.52 Å) and one longer (2.58 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.46–2.64 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form MoSe3S2 square pyramids that share corners with four MoSe3S2 square pyramids, edges with four MoSe3S2 square pyramids, and an edgeedge with one MoSe2S3 trigonal bipyramid. There are a spread of Mo–Se bond distances ranging from 2.52–2.68 Å. There are one shorter (2.48 Å) and one longer (2.72 Å) Mo–S bond lengths. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form MoSe2S3 square pyramids that share corners with three MoSe2S3 square pyramids, a cornercorner with one MoSe2S3 trigonal bipyramid, edges with four MoSe3S2 square pyramids, and an edgeedge with one MoSe2S3 trigonal bipyramid. There are one shorter (2.53 Å) and one longer (2.69 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.45–2.70 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form MoSe2S3 square pyramids that share corners with three MoSe3S2 square pyramids, a cornercorner with one MoSe2S3 trigonal bipyramid, edges with four MoSe3S2 square pyramids, and an edgeedge with one MoSe2S3 trigonal bipyramid. There are one shorter (2.52 Å) and one longer (2.58 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.49–2.64 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Sm3+ and four Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Sm3+ and four Mo+2.17+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sm3+ and three Mo+2.17+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sm3+ and three Mo+2.17+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Sm3+ and four Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Sm3+ and four Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Sm3+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Sm3+ and four Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlMo6(SeS)4 by Materials Project

Mo6Tl(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.68 Å. There are one shorter (2.38 Å) and one longer (2.47 Å) Mo–S bond lengths. In the second Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.74 Å. There are one shorter (2.42 Å) and one longer (2.50 Å) Mo–S bond lengths. In the third Mo+2.50+ site, Mo+2.50+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.59 Å) and one longer (2.68 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.40–2.48 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.60 Å) and one longer (2.64 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.38–2.64 Å. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.61–2.74 Å. There are one shorter (2.43 Å) and one longer (2.51 Å) Mo–S bond lengths. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are two shorter (2.60 Å) and one longer (2.64 Å) Mo–Se bond lengths. There are one shorter (2.40 Å) and one longer (2.62 Å) Mo–S bond lengths. Tl1+ is bonded in a body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of Tl–Se bond distances ranging from 3.25–3.39 Å. There are a spread of Tl–S bond distances ranging from 2.97–3.39 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Tl1+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Tl1+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Tl1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Tl1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgMo6(SeS)4 by Materials Project

Mo6Hg(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.53 Å) and one longer (2.63 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.44–2.48 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.51–2.63 Å. There are one shorter (2.43 Å) and one longer (2.47 Å) Mo–S bond lengths. In the third Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.51 Å) and one longer (2.55 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.44–2.52 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to three Se2- and two S2- atoms to form MoSe3S2 square pyramids that share corners with four MoSe3S2 square pyramids and edges with five MoSe2S3 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.50–2.65 Å. There are one shorter (2.43 Å) and one longer (2.58 Å) Mo–S bond lengths. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.52 Å) and one longer (2.65 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.43–2.58 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.51 Å) and one longer (2.56 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.46–2.51 Å. Hg2+ is bonded in a distorted body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of Hg–Se bond distances ranging from 2.55–3.23 Å. There are a spread of Hg–S bond distances ranging from 3.32–3.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Hg2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Hg2+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.33+ and one Hg2+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.33+ and one Hg2+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Hg2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Hg2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Hg2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Mo2 by Materials Project

Mo2Re3 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to one Mo and seven Re atoms. The Mo–Mo bond length is 3.02 Å. There are a spread of Mo–Re bond distances ranging from 2.64–3.03 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to one Mo and seven Re atoms. The Mo–Mo bond length is 3.04 Å. There are a spread of Mo–Re bond distances ranging from 2.64–3.01 Å. In the third Mo site, Mo is bonded to two equivalent Mo and ten Re atoms to form distorted edge-sharing MoRe10Mo2 cuboctahedra. Both Mo–Mo bond lengths are 2.81 Å. There are a spread of Mo–Re bond distances ranging from 2.61–2.88 Å. In the fourth Mo site, Mo is bonded to twelve Re atoms to form edge-sharing MoRe12 cuboctahedra. There are a spread of Mo–Re bond distances ranging from 2.60–2.88 Å. In the fifth Mo site, Mo is bonded in a 2-coordinate geometry to five Mo and nine Re atoms. There are a spread of Mo–Re bond distances ranging from 2.52–3.21 Å. There are seven inequivalent Re sites. In the first Re site, Re is bonded in a 2-coordinate geometry to five Mo and eight Re atoms. There are a spread of Re–Re bond distances ranging from 2.98–3.10 Å. In the second Re site, Re is bonded in a 2-coordinate geometry to six Mo and six Re atoms. There are four shorter (2.99 Å) and two longer (3.22 Å) Re–Re bond lengths. In the third Re site, Re is bonded in a 12-coordinate geometry to six Mo and six Re atoms. There are a spread of Re–Re bond distances ranging from 2.65–2.83 Å. In the fourth Re site, Re is bonded in a 12-coordinate geometry to six Mo and six Re atoms. There are a spread of Re–Re bond distances ranging from 2.66–2.82 Å. In the fifth Re site, Re is bonded in a 11-coordinate geometry to five Mo and nine Re atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Re–Re bond lengths. In the sixth Re site, Re is bonded in a 2-coordinate geometry to three Mo and four Re atoms. In the seventh Re site, Re is bonded in a 11-coordinate geometry to five Mo and nine Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InMo6(SeS)4 by Materials Project

Mo6In(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are two shorter (2.59 Å) and one longer (2.68 Å) Mo–Se bond lengths. There are one shorter (2.40 Å) and one longer (2.48 Å) Mo–S bond lengths. In the second Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.73 Å. There are one shorter (2.41 Å) and one longer (2.46 Å) Mo–S bond lengths. In the third Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.59 Å) and one longer (2.68 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.60 Å) and one longer (2.67 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.41–2.64 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.74 Å. There are one shorter (2.42 Å) and one longer (2.49 Å) Mo–S bond lengths. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.65 Å. There are one shorter (2.39 Å) and one longer (2.63 Å) Mo–S bond lengths. In3+ is bonded in a distorted body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of In–Se bond distances ranging from 3.12–3.21 Å. There are a spread of In–S bond distances ranging from 2.85–3.32 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.17+ and one In3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.17+ and one In3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ and one In3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12Mo5O17 by Materials Project

Li12Mo5O17 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.08–2.39 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.09–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three MoO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.10–2.34 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Li–O bond distances ranging from 1.97–2.44 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Li–O bond distances ranging from 2.02–2.34 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Li–O bond distances ranging from 2.09–2.42 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three MoO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.08–2.40 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. There are five inequivalent Mo+4.40+ sites. In the first Mo+4.40+ site, Mo+4.40+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Mo–O bond distances ranging from 1.97–2.17 Å. In the second Mo+4.40+ site, Mo+4.40+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with two MoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mo–O bond distances ranging from 1.84–2.15 Å. In the third Mo+4.40+ site, Mo+4.40+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mo–O bond distances ranging from 1.94–2.16 Å. In the fourth Mo+4.40+ site, Mo+4.40+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with two MoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mo–O bond distances ranging from 1.85–2.19 Å. In the fifth Mo+4.40+ site, Mo+4.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mo–O bond distances ranging from 1.94–2.18 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the second O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the third O2- site, O2- is bonded to three Li1+ and three Mo+4.40+ atoms to form OLi3Mo3 octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the fourth O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. In the fifth O2- site, O2- is bonded to three Li1+ and three Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the sixth O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form OLi4Mo2 octahedra that share corners with six OLi3Mo3 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the seventh O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form OLi5Mo octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the eighth O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 7–19°. In the ninth O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the tenth O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form OLi4Mo2 octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 3–17°. In the eleventh O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form OLi4Mo2 octahedra that share corners with six OLi3Mo3 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the fourteenth O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form OLi5Mo octahedra that share corners with six OLi5Mo octahedra and edges with twelve OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 4–9°. In the sixteenth O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form OLi5Mo octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the seventeenth O2- site, O2- is bonded to four Li1+ and two equivalent Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–19°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3(SeS)2 by Materials Project

Mo3(SeS)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. All Mo–Se bond lengths are 2.56 Å. There are one shorter (2.43 Å) and one longer (2.44 Å) Mo–S bond lengths. In the second Mo+2.67+ site, Mo+2.67+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. Both Mo–Se bond lengths are 2.57 Å. There are a spread of Mo–S bond distances ranging from 2.43–2.45 Å. In the third Mo+2.67+ site, Mo+2.67+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.54 Å) and one longer (2.55 Å) Mo–Se bond lengths. There are one shorter (2.44 Å) and two longer (2.45 Å) Mo–S bond lengths. In the fourth Mo+2.67+ site, Mo+2.67+ is bonded to two Se2- and three S2- atoms to form MoSe2S3 square pyramids that share corners with four MoSe2S3 square pyramids and edges with five MoSe3S2 square pyramids. There are one shorter (2.57 Å) and one longer (2.61 Å) Mo–Se bond lengths. There are two shorter (2.45 Å) and one longer (2.50 Å) Mo–S bond lengths. In the fifth Mo+2.67+ site, Mo+2.67+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.61 Å. There are one shorter (2.42 Å) and one longer (2.50 Å) Mo–S bond lengths. In the sixth Mo+2.67+ site, Mo+2.67+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.56 Å) and one longer (2.57 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.44–2.46 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.67+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo8P6O49 by Materials Project

(Mo4P3O20)4(O2)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, one water molecule, and one Mo4P3O20 framework. In the Mo4P3O20 framework, there are four inequivalent Mo sites. In the first Mo site, Mo is bonded to five O atoms to form distorted MoO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.68–1.97 Å. In the second Mo site, Mo is bonded to five O atoms to form distorted MoO5 trigonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.12 Å. In the third Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with two PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–1.97 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.27 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MoO4 tetrahedra and corners with two MoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MoO4 tetrahedra and corners with two MoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fifth O site, O is bonded in a water-like geometry to two equivalent Mo atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one P atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one P atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the nineteenth O site, O is bonded in a single-bond geometry to one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAlMo by Materials Project

HfMoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, five Mo, and seven Al atoms. There are a spread of Hf–Hf bond distances ranging from 3.24–3.30 Å. There are a spread of Hf–Mo bond distances ranging from 3.10–3.14 Å. There are a spread of Hf–Al bond distances ranging from 3.08–3.17 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Mo, and five Al atoms. There are one shorter (3.24 Å) and one longer (3.30 Å) Hf–Hf bond lengths. There are a spread of Hf–Mo bond distances ranging from 3.08–3.15 Å. There are one shorter (3.06 Å) and four longer (3.15 Å) Hf–Al bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Mo, and five Al atoms. There are two shorter (3.24 Å) and one longer (3.30 Å) Hf–Hf bond lengths. There are a spread of Hf–Mo bond distances ranging from 3.08–3.15 Å. There are one shorter (3.06 Å) and four longer (3.15 Å) Hf–Al bond lengths. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, five Mo, and seven Al atoms. The Hf–Hf bond length is 3.30 Å. There are a spread of Hf–Mo bond distances ranging from 3.10–3.14 Å. There are a spread of Hf–Al bond distances ranging from 3.08–3.17 Å. In the fifth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, five Mo, and seven Al atoms. There are two shorter (3.24 Å) and one longer (3.27 Å) Hf–Hf bond lengths. There are a spread of Hf–Mo bond distances ranging from 3.10–3.14 Å. There are a spread of Hf–Al bond distances ranging from 3.08–3.17 Å. In the sixth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Mo, and five Al atoms. The Hf–Hf bond length is 3.24 Å. There are a spread of Hf–Mo bond distances ranging from 3.08–3.15 Å. There are one shorter (3.06 Å) and four longer (3.15 Å) Hf–Al bond lengths. In the seventh Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Mo, and five Al atoms. Both Hf–Hf bond lengths are 3.24 Å. There are a spread of Hf–Mo bond distances ranging from 3.08–3.15 Å. There are one shorter (3.06 Å) and four longer (3.15 Å) Hf–Al bond lengths. In the eighth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, five Mo, and seven Al atoms. There are a spread of Hf–Mo bond distances ranging from 3.10–3.14 Å. There are a spread of Hf–Al bond distances ranging from 3.08–3.17 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded to six Hf and six Al atoms to form MoHf6Al6 cuboctahedra that share corners with four equivalent AlHf6Al2Mo4 cuboctahedra, corners with fourteen MoHf6Al6 cuboctahedra, edges with six MoHf6Al6 cuboctahedra, faces with four equivalent MoHf6Al2Mo4 cuboctahedra, and faces with fourteen AlHf6Al2Mo4 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.61–2.71 Å. In the second Mo site, Mo is bonded to six Hf, four Mo, and two equivalent Al atoms to form distorted MoHf6Al2Mo4 cuboctahedra that share corners with eight MoHf6Al6 cuboctahedra, corners with ten AlHf6Al2Mo4 cuboctahedra, edges with two equivalent MoHf6Al2Mo4 cuboctahedra, edges with four equivalent AlHf6Al4Mo2 cuboctahedra, faces with eight AlHf6Al2Mo4 cuboctahedra, and faces with ten MoHf6Al6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.56–2.73 Å. Both Mo–Al bond lengths are 2.69 Å. In the third Mo site, Mo is bonded to six Hf, four equivalent Mo, and two equivalent Al atoms to form distorted MoHf6Al2Mo4 cuboctahedra that share corners with six MoHf6Al6 cuboctahedra, corners with twelve AlHf6Al2Mo4 cuboctahedra, edges with six MoHf6Al6 cuboctahedra, faces with eight equivalent MoHf6Al2Mo4 cuboctahedra, and faces with ten AlHf6Al2Mo4 cuboctahedra. Both Mo–Al bond lengths are 2.72 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Hf, four Mo, and two equivalent Al atoms to form distorted AlHf6Al2Mo4 cuboctahedra that share corners with four equivalent AlHf6Al4Mo2 cuboctahedra, corners with eight MoHf6Al6 cuboctahedra, edges with six equivalent AlHf6Al2Mo4 cuboctahedra, faces with eight AlHf6Al2Mo4 cuboctahedra, and faces with twelve MoHf6Al6 cuboctahedra. Both Al–Al bond lengths are 2.69 Å. In the second Al site, Al is bonded to six Hf, two equivalent Mo, and four Al atoms to form distorted AlHf6Al4Mo2 cuboctahedra that share corners with eight AlHf6Al2Mo4 cuboctahedra, corners with ten MoHf6Al2Mo4 cuboctahedra, edges with two equivalent AlHf6Al4Mo2 cuboctahedra, edges with four equivalent MoHf6Al2Mo4 cuboctahedra, faces with eight MoHf6Al6 cuboctahedra, and faces with ten AlHf6Al2Mo4 cuboctahedra. There are one shorter (2.58 Å) and one longer (2.70 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo4P3 by Materials Project

Mo4P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are eight inequivalent Mo+2.25+ sites. In the first Mo+2.25+ site, Mo+2.25+ is bonded to five P3- atoms to form MoP5 square pyramids that share corners with four equivalent MoP6 octahedra, corners with four MoP5 square pyramids, corners with four MoP5 trigonal bipyramids, edges with two equivalent MoP6 octahedra, edges with three MoP5 square pyramids, an edgeedge with one MoP5 trigonal bipyramid, and a faceface with one MoP6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Mo–P bond distances ranging from 2.39–2.46 Å. In the second Mo+2.25+ site, Mo+2.25+ is bonded to six P3- atoms to form MoP6 octahedra that share corners with four equivalent MoP6 octahedra, corners with two equivalent MoP5 square pyramids, corners with five MoP5 trigonal bipyramids, edges with two equivalent MoP6 octahedra, edges with two equivalent MoP5 square pyramids, edges with two equivalent MoP5 trigonal bipyramids, a faceface with one MoP6 octahedra, and a faceface with one MoP5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Mo–P bond distances ranging from 2.46–2.65 Å. In the third Mo+2.25+ site, Mo+2.25+ is bonded to five P3- atoms to form MoP5 square pyramids that share corners with two equivalent MoP6 octahedra, corners with four MoP5 square pyramids, corners with three equivalent MoP5 trigonal bipyramids, an edgeedge with one MoP6 octahedra, and edges with eight MoP5 square pyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mo–P bond distances ranging from 2.44–2.55 Å. In the fourth Mo+2.25+ site, Mo+2.25+ is bonded to six P3- atoms to form MoP6 octahedra that share corners with four equivalent MoP6 octahedra, corners with six MoP5 square pyramids, corners with three MoP5 trigonal bipyramids, edges with four equivalent MoP6 octahedra, edges with three MoP5 square pyramids, a faceface with one MoP6 octahedra, and a faceface with one MoP5 square pyramid. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Mo–P bond distances ranging from 2.42–2.67 Å. In the fifth Mo+2.25+ site, Mo+2.25+ is bonded to five P3- atoms to form distorted MoP5 square pyramids that share corners with two equivalent MoP6 octahedra, corners with four MoP5 square pyramids, corners with two equivalent MoP5 trigonal bipyramids, edges with two equivalent MoP6 octahedra, edges with five MoP5 square pyramids, and edges with three MoP5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Mo–P bond distances ranging from 2.39–2.57 Å. In the sixth Mo+2.25+ site, Mo+2.25+ is bonded to five P3- atoms to form distorted MoP5 trigonal bipyramids that share corners with four MoP6 octahedra, corners with five MoP5 square pyramids, corners with four MoP5 trigonal bipyramids, edges with two equivalent MoP5 square pyramids, edges with two equivalent MoP5 trigonal bipyramids, and a faceface with one MoP6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Mo–P bond distances ranging from 2.39–2.74 Å. In the seventh Mo+2.25+ site, Mo+2.25+ is bonded in a distorted rectangular see-saw-like geometry to four P3- atoms. There are a spread of Mo–P bond distances ranging from 2.39–2.60 Å. In the eighth Mo+2.25+ site, Mo+2.25+ is bonded to five P3- atoms to form distorted MoP5 trigonal bipyramids that share corners with four MoP6 octahedra, corners with four MoP5 square pyramids, corners with two equivalent MoP5 trigonal bipyramids, edges with two equivalent MoP6 octahedra, edges with two MoP5 square pyramids, and edges with four MoP5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Mo–P bond distances ranging from 2.43–2.50 Å. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to seven Mo+2.25+ atoms. In the second P3- site, P3- is bonded in a 7-coordinate geometry to seven Mo+2.25+ atoms. In the third P3- site, P3- is bonded in a 7-coordinate geometry to seven Mo+2.25+ atoms. In the fourth P3- site, P3- is bonded in a 7-coordinate geometry to seven Mo+2.25+ atoms. In the fifth P3- site, P3- is bonded to six Mo+2.25+ atoms to form distorted edge-sharing PMo6 pentagonal pyramids. In the sixth P3- site, P3- is bonded in a 7-coordinate geometry to seven Mo+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al17Mo4 by Materials Project

Al17Mo4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Mo–Al bond distances ranging from 2.64–2.87 Å. In the second Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with five equivalent MoAl12 cuboctahedra, corners with five equivalent AlAl9Mo3 cuboctahedra, edges with four equivalent MoAl12 cuboctahedra, and faces with four equivalent AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.70–2.90 Å. In the third Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with five equivalent MoAl12 cuboctahedra, corners with five equivalent AlAl9Mo3 cuboctahedra, edges with four equivalent MoAl12 cuboctahedra, and faces with four equivalent AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.71–2.91 Å. In the fourth Mo site, Mo is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Mo–Al bond distances ranging from 2.64–2.87 Å. There are eighteen inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to four Mo and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.59–2.92 Å. In the second Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four equivalent Al atoms. There are two shorter (2.71 Å) and two longer (2.78 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 2-coordinate geometry to two Mo and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.93 Å. In the fourth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. There are two shorter (2.71 Å) and two longer (2.79 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.80 Å. In the sixth Al site, Al is bonded in a 3-coordinate geometry to three Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.87 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to three Mo and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.88 Å. In the eighth Al site, Al is bonded in a 11-coordinate geometry to four Mo and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.93 Å. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mo and four Al atoms. There are one shorter (2.66 Å) and one longer (2.81 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with five equivalent MoAl12 cuboctahedra, corners with five equivalent AlAl9Mo3 cuboctahedra, edges with two equivalent AlAl9Mo3 cuboctahedra, faces with three equivalent AlAl9Mo3 cuboctahedra, and faces with four equivalent MoAl12 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–2.90 Å. In the eleventh Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with five equivalent MoAl12 cuboctahedra, corners with five equivalent AlAl9Mo3 cuboctahedra, edges with two equivalent AlAl9Mo3 cuboctahedra, faces with three equivalent AlAl9Mo3 cuboctahedra, and faces with four equivalent MoAl12 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.71–2.86 Å. In the twelfth Al site, Al is bonded in a 3-coordinate geometry to three Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.80 Å. In the thirteenth Al site, Al is bonded in a 2-coordinate geometry to two Mo and five Al atoms. In the fourteenth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mo and four Al atoms. There are one shorter (2.67 Å) and one longer (2.83 Å) Al–Al bond lengths. In the fifteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four equivalent Al atoms. In the sixteenth Al site, Al is bonded in a 3-coordinate geometry to three Mo and six Al atoms. In the seventeenth Al site, Al is bonded in a 3-coordinate geometry to three Mo and six Al atoms. The Al–Al bond length is 2.80 Å. In the eighteenth Al site, Al is bonded in a 12-coordinate geometry to three Mo and nine Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20Fe3Co7(MoO6)10 by Materials Project

Sr20Fe3Co7(MoO6)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.10 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.08 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.08 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.07 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.06 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.10 Å. In the seventh Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.08 Å. In the eighth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.10 Å. In the ninth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.07 Å. In the tenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. In the eleventh Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.11 Å. In the twelfth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.09 Å. In the thirteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.10 Å. In the fourteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.05 Å. In the fifteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.08 Å. In the sixteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.13 Å. In the seventeenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.09 Å. In the eighteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.09 Å. In the nineteenth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with three CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.08 Å. In the twentieth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.07 Å. There are ten inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Mo–O bond distances ranging from 1.93–1.98 Å. In the second Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with three FeO6 octahedra, corners with three CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Mo–O bond distances ranging from 1.92–2.07 Å. In the third Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Mo–O bond distances ranging from 1.92–1.99 Å. In the fourth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Mo–O bond distances ranging from 1.93–1.98 Å. In the fifth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mo–O bond distances ranging from 1.92–2.00 Å. In the sixth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Mo–O bond distances ranging from 1.92–1.98 Å. In the seventh Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Mo–O bond distances ranging from 1.95–2.06 Å. In the eighth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mo–O bond distances ranging from 1.92–1.98 Å. In the ninth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mo–O bond distances ranging from 1.92–2.00 Å. In the tenth Mo site, Mo is bonded to six O atoms to form MoO6 octahedra that share corners with two FeO6 octahedra, corners with four CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mo–O bond distances ranging from 1.94–2.05 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Fe–O bond distances ranging from 1.97–2.06 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Co–O bond distances ranging from 2.02–2.11 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Co–O bond distances ranging from 2.07–2.11 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing

36 MATERIALS SCIENCE↗