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Materials Data on Ga40GeMo8 by Materials Project

Mo8Ga40Ge 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 2.59–2.67 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 2.58–2.71 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 (2.89 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 2.74–2.99 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 2.96 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 (2.78 Å) and one longer (3.03 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 Ge atom. The Ga–Ge bond length is 2.75 Å. Ge is bonded in an octahedral geometry to six equivalent Ga atoms.

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Materials Data on Li4(MoO4)3 by Materials Project

Li4(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.17 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. In the third Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent LiO6 octahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 64°. There are four shorter (2.17 Å) and two longer (2.18 Å) Li–O bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–61°. There is three shorter (1.80 Å) and one longer (1.82 Å) Mo–O bond length. In the second Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with five LiO6 octahedra and corners with three equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Li and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Li and one Mo atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Li and one Mo atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Li and one Mo atom. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Li and one Mo atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Li and one Mo atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Li and one Mo atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ga40Mo8C by Materials Project

Mo8Ga40C 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 three shorter (2.57 Å) and six longer (2.62 Å) Mo–Ga bond lengths. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.58–2.80 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 (3.02 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 atoms. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and one Ga atom. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and one Ga atom. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo atoms. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to two Mo and one C atom. The Ga–C bond length is 2.43 Å. C is bonded in an octahedral geometry to six equivalent Ga atoms.

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Materials Data on MnB4Mo3 by Materials Project

Mo3MnB4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mo–B bond distances ranging from 2.32–2.50 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mo–B bond distances ranging from 2.28–2.44 Å. In the third Mo+3.33+ site, Mo+3.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mo–B bond distances ranging from 2.31–2.43 Å. Mn2+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mn–B bond distances ranging from 2.22–2.59 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Mo+3.33+, one Mn2+, and two equivalent B3- atoms. Both B–B bond lengths are 1.83 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to five Mo+3.33+, two equivalent Mn2+, and two equivalent B3- atoms. Both B–B bond lengths are 1.84 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to five Mo+3.33+, two equivalent Mn2+, and two equivalent B3- atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to five Mo+3.33+, two equivalent Mn2+, and two equivalent B3- atoms.

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Materials Data on Ho6Al43Mo4 by Materials Project

Ho6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one Mo, and fifteen Al atoms. The Ho–Ho bond length is 3.42 Å. The Ho–Mo bond length is 3.49 Å. There are a spread of Ho–Al bond distances ranging from 3.07–3.44 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) Mo–Al bond lengths. In the second Mo site, Mo is bonded in a distorted q6 geometry to two equivalent Ho and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.73 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.06 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.04 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one Mo, and six Al atoms. Both Al–Al bond lengths are 2.82 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 to three equivalent Ho and nine Al atoms to form a mixture of corner and face-sharing AlHo3Al9 cuboctahedra. In the sixth Al site, Al is bonded in a 2-coordinate geometry to one Ho, two Mo, and five Al atoms. There are one shorter (2.76 Å) and two longer (2.87 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å.

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Materials Data on Ta3Mo3N4 by Materials Project

Ta3Mo3N4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded to five N atoms to form a mixture of distorted edge and corner-sharing TaN5 square pyramids. There are four shorter (2.19 Å) and one longer (2.27 Å) Ta–N bond lengths. In the second Ta site, Ta is bonded to five N atoms to form distorted TaN5 square pyramids that share corners with four equivalent TaN5 square pyramids, edges with four equivalent TaN5 square pyramids, and edges with four equivalent MoN5 square pyramids. There are four shorter (2.19 Å) and one longer (2.26 Å) Ta–N bond lengths. In the third Ta site, Ta is bonded to five N atoms to form a mixture of distorted edge and corner-sharing TaN5 square pyramids. There are four shorter (2.18 Å) and one longer (2.23 Å) Ta–N bond lengths. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a linear geometry to two N atoms. There are one shorter (2.16 Å) and one longer (2.26 Å) Mo–N bond lengths. In the second Mo site, Mo is bonded in a distorted linear geometry to two N atoms. Both Mo–N bond lengths are 2.24 Å. In the third Mo site, Mo is bonded to five N atoms to form MoN5 square pyramids that share corners with four equivalent MoN5 square pyramids, edges with four equivalent TaN5 square pyramids, and edges with four equivalent MoN5 square pyramids. There are four shorter (2.18 Å) and one longer (2.23 Å) Mo–N bond lengths. There are four inequivalent N sites. In the first N site, N is bonded to four equivalent Ta and two Mo atoms to form distorted NTa4Mo2 octahedra that share corners with five NTa5Mo octahedra and edges with eight NTaMo5 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the second N site, N is bonded to five Ta and one Mo atom to form NTa5Mo octahedra that share corners with five NTaMo5 octahedra and edges with eight NTa5Mo octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the third N site, N is bonded to one Ta and five Mo atoms to form a mixture of edge and corner-sharing NTaMo5 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the fourth N site, N is bonded to five Ta and one Mo atom to form a mixture of distorted edge and corner-sharing NTa5Mo octahedra. The corner-sharing octahedra tilt angles range from 0–20°.

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Materials Data on Sr10Fe4Co(MoO6)5 by Materials Project

Sr10Fe4Co(MoO6)5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, faces with three equivalent FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.05 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.01 Å. There are two inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There is two shorter (1.98 Å) and four longer (2.01 Å) Mo–O bond length. In the second Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five equivalent FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Mo–O bond distances ranging from 1.94–2.04 Å. Fe3+ is bonded to six O2- 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 2–18°. There are four shorter (1.99 Å) and two longer (2.09 Å) Fe–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There is four shorter (1.95 Å) and two longer (2.03 Å) Co–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.20+, and one Fe3+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Mo+5.20+, and one Co2+ atom to form distorted corner-sharing OSr4CoMo octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Mo+5.20+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Mo+5.20+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Mo+5.20+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe3+ atom.

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Materials Data on Nd6Al43Mo4 by Materials Project

Nd6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to one Nd, one Mo, and fifteen Al atoms. The Nd–Nd bond length is 3.46 Å. The Nd–Mo bond length is 3.56 Å. There are a spread of Nd–Al bond distances ranging from 3.10–3.50 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted q6 geometry to two equivalent Nd and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.72 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.84 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 Nd, two Mo, and three equivalent Al atoms. There are one shorter (2.82 Å) and two longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Nd and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.87 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Nd, one Mo, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.91 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Nd, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å. In the sixth Al site, Al is bonded to three equivalent Nd and nine Al atoms to form a mixture of corner and face-sharing AlNd3Al9 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Nd, one Mo, and seven Al atoms. The Al–Al bond length is 2.85 Å.

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Materials Data on Zn4(MoO4)3 by Materials Project

Zn4(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–63°. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the second Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with five ZnO6 octahedra and corners with three equivalent ZnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Mo–O bond distances ranging from 1.84–1.92 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with two equivalent ZnO6 octahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent ZnO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Zn–O bond distances ranging from 2.14–2.19 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one ZnO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Zn–O bond distances ranging from 2.01–2.32 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.14 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.33+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.33+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+ and two equivalent Zn2+ atoms.

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Materials Data on NaMo3Se4 by Materials Project

NaMo3Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.74–3.60 Å. There are three inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ 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 2.58–2.76 Å. In the second Mo+2.33+ site, Mo+2.33+ 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 2.52–2.82 Å. In the third Mo+2.33+ site, Mo+2.33+ 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 2.56–2.80 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+ and four Mo+2.33+ atoms.

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Materials Data on Mo6PbS8 by Materials Project

PbMo6S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. 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 2.39–2.63 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 2.44–2.63 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. Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.33+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 5-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↗
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Materials Data on UCu(Mo2O9)6 by Materials Project

U(Mo2O7)6CuO12 is Modderite-like structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three CuO12 clusters and three U(Mo2O7)6 clusters. In each CuO12 cluster, Cu is bonded in an octahedral geometry to six equivalent O atoms. All Cu–O bond lengths are 2.19 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.22 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. In each U(Mo2O7)6 cluster, U is bonded in a cuboctahedral geometry to twelve O atoms. There are six shorter (2.43 Å) and six longer (2.46 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 1.73–2.38 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 1.73–2.34 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three 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 single-bond geometry to one Mo atom. 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 atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb6Al43Mo4 by Materials Project

Tb6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, one Mo, and fifteen Al atoms. The Tb–Tb bond length is 3.43 Å. The Tb–Mo bond length is 3.51 Å. There are a spread of Tb–Al bond distances ranging from 3.08–3.45 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.73 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 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 Tb, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.07 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tb, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 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 Tb, 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 Tb and nine Al atoms to form a mixture of corner and face-sharing AlTb3Al9 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tb, one Mo, and seven Al atoms. The Al–Al bond length is 2.83 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Sm6Al43Mo4 by Materials Project

Sm6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Sm, one Mo, and fifteen Al atoms. The Sm–Sm bond length is 3.44 Å. The Sm–Mo bond length is 3.53 Å. There are a spread of Sm–Al bond distances ranging from 3.09–3.48 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted q6 geometry to two equivalent Sm and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.72 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.69 Å) and six longer (2.84 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 Sm, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.86 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.11 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Sm, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.04 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 1-coordinate geometry to two equivalent Sm, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å. In the sixth Al site, Al is bonded to three equivalent Sm and nine Al atoms to form a mixture of corner and face-sharing AlSm3Al9 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Sm, one Mo, and six Al atoms.

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DOE OSTI2020

Materials Data on Dy6Al43Mo4 by Materials Project

Dy6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one Mo, and fifteen Al atoms. The Dy–Dy bond length is 3.42 Å. The Dy–Mo bond length is 3.50 Å. There are a spread of Dy–Al bond distances ranging from 3.07–3.45 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Dy 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 (2.68 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 Dy, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.06 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Dy, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.04 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 Dy, 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 Dy and nine Al atoms to form a mixture of face and corner-sharing AlDy3Al9 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 Dy, one Mo, and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Mo7O20 by Materials Project

Ca8Mo7O20 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.76 Å. There are three inequivalent Mo+3.43+ sites. In the first Mo+3.43+ site, Mo+3.43+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with four MoO5 square pyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mo–O bond distances ranging from 1.97–2.13 Å. In the second Mo+3.43+ site, Mo+3.43+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with four equivalent MoO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.04 Å) and one longer (2.07 Å) Mo–O bond lengths. In the third Mo+3.43+ site, Mo+3.43+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. There are two shorter (2.10 Å) and four longer (2.16 Å) Mo–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two Mo+3.43+ atoms. In the second O2- site, O2- is bonded to four equivalent Ca2+ atoms to form OCa4 tetrahedra that share corners with four equivalent OCa4Mo2 octahedra and corners with four equivalent OCa2Mo2 trigonal pyramids. The corner-sharing octahedral tilt angles are 48°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two Mo+3.43+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ca2+ and two Mo+3.43+ atoms to form OCa4Mo2 octahedra that share a cornercorner with one OCa4Mo2 octahedra, corners with four equivalent OCa4 tetrahedra, and corners with four equivalent OCa2Mo2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mo+3.43+ atoms to form OCa2Mo2 trigonal pyramids that share corners with two equivalent OCa4Mo2 octahedra, corners with two equivalent OCa4 tetrahedra, and corners with two equivalent OCa2Mo2 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(Mo3Se4)2 by Materials Project

Cr(Mo3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ 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 2.55–2.70 Å. In the second Mo+2.17+ site, Mo+2.17+ 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 2.54–2.70 Å. In the third Mo+2.17+ site, Mo+2.17+ 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. Cr3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.51–3.16 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 Cr3+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.17+ and one Cr3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Cr3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U6Al43Mo4 by Materials Project

U6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to one U, one Mo, and fifteen Al atoms. The U–U bond length is 3.13 Å. The U–Mo bond length is 3.64 Å. There are a spread of U–Al bond distances ranging from 3.05–3.50 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted q6 geometry to two equivalent U and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.58–2.71 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 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 U, two Mo, and three equivalent Al atoms. There are one shorter (2.73 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent U 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 U, one Mo, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å. In the sixth Al site, Al is bonded to three equivalent U and nine Al atoms to form a mixture of corner and face-sharing AlU3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a distorted single-bond geometry to two equivalent U, one Mo, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗