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DOE OSTI2020

Materials Data on Sr5Mo2N7 by Materials Project

Sr5Mo2N7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.59–3.07 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 square pyramids that share corners with two equivalent SrN6 octahedra, a cornercorner with one SrN6 pentagonal pyramid, corners with three MoN4 tetrahedra, edges with two equivalent SrN6 pentagonal pyramids, edges with two equivalent SrN5 square pyramids, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–83°. There are a spread of Sr–N bond distances ranging from 2.56–2.74 Å. In the third Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 octahedra that share corners with three equivalent SrN6 pentagonal pyramids, corners with two equivalent SrN5 square pyramids, corners with three MoN4 tetrahedra, a cornercorner with one SrN5 trigonal bipyramid, edges with two equivalent SrN6 octahedra, edges with two equivalent MoN4 tetrahedra, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.58–2.94 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share a cornercorner with one SrN6 octahedra, corners with three equivalent SrN6 pentagonal pyramids, corners with four MoN4 tetrahedra, edges with two equivalent SrN6 octahedra, an edgeedge with one SrN6 pentagonal pyramid, an edgeedge with one MoN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 19°. There are a spread of Sr–N bond distances ranging from 2.56–2.74 Å. In the fifth Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share corners with three equivalent SrN6 octahedra, a cornercorner with one SrN5 square pyramid, corners with two equivalent MoN4 tetrahedra, corners with three equivalent SrN5 trigonal bipyramids, an edgeedge with one SrN6 pentagonal pyramid, edges with two equivalent SrN5 square pyramids, edges with two equivalent MoN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–73°. There are a spread of Sr–N bond distances ranging from 2.60–2.95 Å. There are two inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two equivalent SrN6 octahedra, corners with two equivalent SrN6 pentagonal pyramids, a cornercorner with one SrN5 square pyramid, corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one SrN5 square pyramid, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–89°. There are a spread of Mo–N bond distances ranging from 1.84–2.04 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded to four N3- atoms to form MoN4 tetrahedra that share a cornercorner with one SrN6 octahedra, corners with two equivalent SrN5 square pyramids, corners with two equivalent SrN5 trigonal bipyramids, edges with two equivalent SrN6 octahedra, edges with two equivalent SrN6 pentagonal pyramids, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mo–N bond distances ranging from 1.88–1.90 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded to three Sr2+ and two equivalent Mo+5.50+ atoms to form a mixture of distorted corner and edge-sharing NSr3Mo2 square pyramids. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three Sr2+ and one Mo+5.50+ atom. In the third N3- site, N3- is bonded to four Sr2+ and one Mo+5.50+ atom to form distorted NSr4Mo square pyramids that share corners with two NSr3Mo2 square pyramids, corners with two equivalent NSr4Mo trigonal bipyramids, and edges with two NSr4Mo square pyramids. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Mo+5.50+ atom. In the fifth N3- site, N3- is bonded to four Sr2+ and one Mo+5.50+ atom to form distorted NSr4Mo trigonal bipyramids that share corners with five NSr3Mo2 square pyramids, an edgeedge with one NSr4Mo square pyramid, and edges with two equivalent NSr4Mo trigonal bipyramids. In the sixth N3- site, N3- is bonded to four Sr2+ and one Mo+5.50+ atom to form distorted NSr4Mo square pyramids that share a cornercorner with one NSr4Mo square pyramid, a cornercorner with one NSr4Mo trigonal bipyramid, edges with three NSr3Mo2 square pyramids, and an edgeedge with one NSr4Mo trigonal bipyramid. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Mo+5.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Mo3S4)2 by Materials Project

BaMo6S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.01–3.30 Å. There are three inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ 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 2.38–2.65 Å. In the second Mo+2.33+ site, Mo+2.33+ 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 2.37–2.65 Å. In the third Mo+2.33+ site, Mo+2.33+ 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 2.44–2.68 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four Mo+2.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four Mo+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Te17Mo15 by Materials Project

Cs3Mo15Te17 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.88–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.09 Å. There are three inequivalent Mo+2.07+ sites. In the first Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Mo–Te bond distances ranging from 2.79–2.89 Å. In the second Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. In the third Mo+2.07+ site, Mo+2.07+ is bonded to five Te2- atoms to form a mixture of corner and edge-sharing MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.74–2.92 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two Cs1+ and four Mo+2.07+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mo+2.07+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three Cs1+ and four Mo+2.07+ atoms. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to one Cs1+ and three equivalent Mo+2.07+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Mo15Se17 by Materials Project

Cs3Mo15Se17 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–3.93 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–3.97 Å. There are three inequivalent Mo+2.07+ sites. In the first Mo+2.07+ site, Mo+2.07+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the second Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In the third Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.71 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Cs1+ and four Mo+2.07+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mo+2.07+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three Cs1+ and four Mo+2.07+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+ and three equivalent Mo+2.07+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCoMo2 by Materials Project

Mo2CoTl crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to four equivalent Mo and four equivalent Tl atoms to form distorted edge-sharing MoTl4Mo4 tetrahedra. All Mo–Mo bond lengths are 2.76 Å. All Mo–Tl bond lengths are 2.76 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to four equivalent Mo, four equivalent Co, and six equivalent Tl atoms. All Mo–Co bond lengths are 2.76 Å. All Mo–Tl bond lengths are 3.19 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Mo and four equivalent Tl atoms. All Co–Tl bond lengths are 2.76 Å. Tl is bonded in a distorted body-centered cubic geometry to ten Mo and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMo12(NO27)2 by Materials Project

Ce(Mo2O7)6N2(O2)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six ammonia molecules, eighteen oxygen molecules, and three Ce(Mo2O7)6 clusters. In each Ce(Mo2O7)6 cluster, Ce is bonded in a cuboctahedral geometry to twelve O atoms. There are six shorter (2.53 Å) and six longer (2.55 Å) Ce–O bond lengths. There are two inequivalent Mo sites. In the first 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 1.74–2.34 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Mo atoms. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ce and three Mo atoms. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ce and three Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(Mo3S4)2 by Materials Project

Sr(Mo3S4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.88–3.21 Å. There are three inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ 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 2.38–2.62 Å. In the second Mo+2.33+ site, Mo+2.33+ 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 2.44–2.64 Å. In the third Mo+2.33+ site, Mo+2.33+ 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 2.39–2.62 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four Mo+2.33+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Sr2+ and three Mo+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMo2P2O9 by Materials Project

LiMo2P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.70 Å. There are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.96–2.16 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 2.14–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. There is three shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mo+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mo+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo+3.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMo2P2O9 by Materials Project

NaMo2P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six MoO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Na–O bond distances ranging from 2.46–2.86 Å. There are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent NaO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Mo–O bond distances ranging from 1.95–2.15 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are four shorter (2.15 Å) and two longer (2.17 Å) Mo–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MoO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There is three shorter (1.53 Å) and one longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent NaO6 octahedra, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–67°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mo+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo+3.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe11MoC4 by Materials Project

MoFe11C4 is Cementite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to eleven Fe and three C atoms. There are a spread of Mo–Fe bond distances ranging from 2.55–2.70 Å. There are a spread of Mo–C bond distances ranging from 2.17–2.42 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Mo and two C atoms. There are one shorter (1.96 Å) and one longer (2.04 Å) Fe–C bond lengths. In the second Fe site, Fe is bonded in a bent 150 degrees geometry to two equivalent Mo and two C atoms. There is one shorter (1.96 Å) and one longer (1.99 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Mo and two C atoms. Both Fe–C bond lengths are 1.98 Å. In the fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Mo and two C atoms. There is one shorter (1.94 Å) and one longer (1.97 Å) Fe–C bond length. In the fifth Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Mo and two C atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe–C bond length. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.99–2.27 Å. In the seventh Fe site, Fe is bonded in a distorted water-like geometry to two C atoms. There is one shorter (1.94 Å) and one longer (1.95 Å) Fe–C bond length. In the eighth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Mo and two C atoms. Both Fe–C bond lengths are 2.06 Å. In the ninth Fe site, Fe is bonded in a distorted water-like geometry to one Mo and two C atoms. There are one shorter (2.00 Å) and one longer (2.05 Å) Fe–C bond lengths. In the tenth Fe site, Fe is bonded in a distorted water-like geometry to one Mo and two C atoms. There are one shorter (1.99 Å) and one longer (2.01 Å) Fe–C bond lengths. In the eleventh Fe site, Fe is bonded in a 3-coordinate geometry to three C atoms. There are two shorter (2.00 Å) and one longer (2.26 Å) Fe–C bond lengths. There are four inequivalent C sites. In the first C site, C is bonded in a 6-coordinate geometry to six Fe atoms. In the second C site, C is bonded in a 7-coordinate geometry to one Mo and six Fe atoms. In the third C site, C is bonded in a 6-coordinate geometry to one Mo and six Fe atoms. In the fourth C site, C is bonded in a 7-coordinate geometry to one Mo and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3(MoO4)3 by Materials Project

Li2Fe3(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.54 Å. There are two inequivalent Mo+4.67+ sites. In the first Mo+4.67+ site, Mo+4.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–67°. There are a spread of Mo–O bond distances ranging from 1.82–1.87 Å. In the second Mo+4.67+ site, Mo+4.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–68°. There are a spread of Mo–O bond distances ranging from 1.84–1.93 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 2.12–2.21 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+4.67+ and two equivalent Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mo+4.67+, and one Fe+2.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+4.67+ and two equivalent Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+4.67+ and two equivalent Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, one Mo+4.67+, and two equivalent Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+4.67+ and two equivalent Fe+2.67+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Mo+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2O7 by Materials Project

Mo2O7 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Mo2O7 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Mo sites. In the first 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 1.72–2.52 Å. In the second 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 1.72–2.42 Å. There are seven 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 single-bond geometry to one Mo atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo atoms. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a 3-coordinate geometry to three equivalent Mo atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to two Mo atoms. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMo12(NO27)2 by Materials Project

Ce(Mo2O7)6N2(O2)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six ammonia molecules, eighteen water water molecules, and three Ce(Mo2O7)6 clusters. In each Ce(Mo2O7)6 cluster, Ce is bonded in a cuboctahedral geometry to twelve O atoms. There are six shorter (2.50 Å) and six longer (2.57 Å) Ce–O bond lengths. There are two inequivalent Mo sites. In the first 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 1.72–2.31 Å. In the second 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 1.73–2.40 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Mo atoms. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ce and three Mo atoms. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ce and three Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(MoO5)12 by Materials Project

U(MoO4)12(O2)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three hexaoxane molecules, six trioxirane molecules, and three U(MoO4)12 clusters. In each U(MoO4)12 cluster, U is bonded in a cuboctahedral geometry to twelve O atoms. There are six shorter (2.40 Å) and six longer (2.51 Å) U–O bond lengths. There are two inequivalent Mo sites. In the first 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 1.72–2.32 Å. In the second 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 1.73–2.35 Å. There are eight 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 single-bond geometry to one Mo atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 2.04 Å. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms. In the seventh O site, O is bonded in a water-like geometry to two Mo and one O atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6Al43Mo4 by Materials Project

Tm6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Mo, and fifteen Al atoms. The Tm–Tm bond length is 3.41 Å. The Tm–Mo bond length is 3.48 Å. There are a spread of Tm–Al bond distances ranging from 3.06–3.43 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.60–2.73 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.67 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Tm, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.04 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tm, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.04 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Tm and nine Al atoms to form a mixture of corner and face-sharing AlTm3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tm, one Mo, and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga40SnMo8 by Materials Project

Mo8Ga40Sn crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.59–2.68 Å. In the second Mo site, Mo is bonded in a distorted q6 geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.57–2.70 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.90 Å) and six longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–3.00 Å. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and three Ga atoms. The Ga–Ga bond length is 2.87 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.75 Å) and one longer (3.02 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two Mo, five Ga, and one Sn atom. The Ga–Sn bond length is 2.85 Å. Sn is bonded in a distorted octahedral geometry to six equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuMo3O11 by Materials Project

(Mo3CuO10)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one Mo3CuO10 framework. In the Mo3CuO10 framework, there are two inequivalent Mo sites. In the first 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 1.78–2.23 Å. In the second 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 1.72–2.30 Å. Cu is bonded in a distorted trigonal pyramidal geometry to four O atoms. There is two shorter (1.87 Å) and two longer (2.01 Å) Cu–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mo and one Cu atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mo and one Cu atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mo and one Cu atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Mo atoms. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6Al43Mo4 by Materials Project

Lu6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to one Lu, one Mo, and fifteen Al atoms. The Lu–Lu bond length is 3.40 Å. The Lu–Mo bond length is 3.46 Å. There are a spread of Lu–Al bond distances ranging from 3.05–3.43 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.60–2.72 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.67 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Lu, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Lu and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Lu, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.04 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Lu and nine Al atoms to form a mixture of face and corner-sharing AlLu3Al9 cuboctahedra. All Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Lu, one Mo, and six Al atoms.

36 MATERIALS SCIENCE↗