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DOE OSTI2020

Materials Data on CoMo4O15 by Materials Project

Mo4CoO15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mo–O bond distances ranging from 1.78–2.20 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 1.79–2.23 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There is two shorter (1.87 Å) and four longer (1.89 Å) Co–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mo and one Co atom. In the second O site, O is bonded in a linear geometry to one Mo and one Co atom. In the third O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Mo atoms. In the sixth O site, O is bonded in a linear geometry to two Mo atoms. In the seventh O site, O is bonded in a linear geometry to one Mo and one Co atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom.

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Materials Data on Zr9Mo4S by Materials Project

Zr9Mo4S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted T-shaped geometry to two equivalent Mo and one S atom. Both Zr–Mo bond lengths are 2.96 Å. The Zr–S bond length is 3.11 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four Mo and one S atom. There are a spread of Zr–Mo bond distances ranging from 2.92–3.14 Å. The Zr–S bond length is 2.69 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form face-sharing MoZr6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.72 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Zr and four Mo atoms. Both Mo–Mo bond lengths are 2.86 Å. S is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Sn2Mo15S19 by Materials Project

Mo15Sn2S19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Mo+2.27+ sites. In the first Mo+2.27+ site, Mo+2.27+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.55 Å. In the second Mo+2.27+ site, Mo+2.27+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the third Mo+2.27+ site, Mo+2.27+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.44–2.47 Å. Sn2+ is bonded in a 1-coordinate geometry to seven S2- atoms. There are a spread of Sn–S bond distances ranging from 2.62–3.21 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+2.27+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.27+ and one Sn2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.27+ and one Sn2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.27+ and one Sn2+ atom.

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Materials Data on Sn2Mo15Se19 by Materials Project

Mo15Sn2Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Mo+2.27+ sites. In the first Mo+2.27+ site, Mo+2.27+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.58 Å) and two longer (2.61 Å) Mo–Se bond lengths. In the second Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.66 Å. In the third Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.75 Å. Sn2+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Sn–Se bond lengths are 3.11 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.27+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.27+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.27+ and one Sn2+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms.

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Materials Data on In2Mo15Se19 by Materials Project

In2Mo15Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Mo+2.27+ sites. In the first Mo+2.27+ site, Mo+2.27+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.57 Å) and two longer (2.62 Å) Mo–Se bond lengths. In the second Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three equivalent MoSe5 square pyramids, corners with two equivalent InSe4 trigonal pyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.65 Å. In the third Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent InSe4 trigonal pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. In2+ is bonded to four Se2- atoms to form distorted InSe4 trigonal pyramids that share corners with twelve MoSe5 square pyramids. There are three shorter (3.20 Å) and one longer (3.48 Å) In–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.27+ and one In2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.27+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.27+ and one In2+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms.

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Materials Data on Hf9Mo4Se by Materials Project

Hf9Mo4Se crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one Se atom. Both Hf–Mo bond lengths are 2.93 Å. The Hf–Se bond length is 3.17 Å. In the second Hf site, Hf is bonded in a 1-coordinate geometry to four Mo and one Se atom. There are a spread of Hf–Mo bond distances ranging from 2.86–3.10 Å. The Hf–Se bond length is 2.75 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.73 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. Both Mo–Mo bond lengths are 2.88 Å. Se is bonded in a 9-coordinate geometry to nine Hf atoms.

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Materials Data on Na2Mo15Se19 by Materials Project

Na2Mo15Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are three shorter (3.16 Å) and one longer (3.51 Å) Na–Se bond lengths. There are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.57 Å) and two longer (2.61 Å) Mo–Se bond lengths. In the second Mo+2.40+ site, Mo+2.40+ 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 2.56–2.66 Å. In the third Mo+2.40+ site, Mo+2.40+ 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 2.55–2.74 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to one Na1+ and three equivalent Mo+2.40+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.40+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.40+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ atoms.

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Materials Data on ZnMoO6 by Materials Project

ZnMoO4O2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one ZnMoO4 sheet oriented in the (1, 0, 0) direction. In the ZnMoO4 sheet, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.73–1.89 Å. In the second Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.73–1.89 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. In the second Zn site, Zn is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.05 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mo and one Zn atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn 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 trigonal planar geometry to one Mo and two Zn atoms. In the fifth O site, O is bonded in a linear geometry to one Mo and one Zn atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn 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 trigonal planar geometry to one Mo and two Zn atoms.

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Materials Data on Tl2Mo9Se11 by Materials Project

Mo9Tl2Se11 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Mo+2.22+ sites. In the first Mo+2.22+ site, Mo+2.22+ 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+2.22+ site, Mo+2.22+ 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 2.53–2.73 Å. In the third Mo+2.22+ site, Mo+2.22+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.60–2.73 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.68 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.10–3.49 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.22+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.22+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Mo+2.22+ and two equivalent Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.22+ and one Tl1+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.22+ and one Tl1+ atom.

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Materials Data on Na(MoSe)3 by Materials Project

Na(MoSe)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to three Mo and nine Se atoms. All Na–Mo bond lengths are 3.66 Å. There are a spread of Na–Se bond distances ranging from 3.28–3.50 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to one Na and four Se atoms. There are two shorter (2.64 Å) and two longer (2.72 Å) Mo–Se bond lengths. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to one Na and four Se atoms. There are two shorter (2.64 Å) and two longer (2.72 Å) Mo–Se bond lengths. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to one Na and four Se atoms. There are two shorter (2.64 Å) and two longer (2.72 Å) Mo–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 7-coordinate geometry to three equivalent Na and four Mo atoms. In the second Se site, Se is bonded in a 7-coordinate geometry to three equivalent Na and four Mo atoms. In the third Se site, Se is bonded in a 7-coordinate geometry to three equivalent Na and four Mo atoms.

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Materials Data on LiIn(TeMo)6 by Materials Project

LiIn(MoTe)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to three equivalent Te atoms. All Li–Te bond lengths are 3.02 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.78 Å. There are a spread of Mo–Te bond distances ranging from 2.84–2.88 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. Both Mo–Mo bond lengths are 2.68 Å. There are a spread of Mo–Te bond distances ranging from 2.81–2.90 Å. In is bonded in a trigonal planar geometry to three equivalent Te atoms. All In–Te bond lengths are 3.13 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a distorted single-bond geometry to one Li and four Mo atoms. In the second Te site, Te is bonded in a 1-coordinate geometry to four Mo and one In atom.

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Materials Data on Cd2Mo15Se19 by Materials Project

Mo15Cd2Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Mo+2.27+ sites. In the first Mo+2.27+ site, Mo+2.27+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.56 Å) and two longer (2.60 Å) Mo–Se bond lengths. In the second Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three equivalent MoSe5 square pyramids, corners with two equivalent CdSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.64 Å. In the third Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three equivalent CdSe5 trigonal bipyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. Cd2+ is bonded to five Se2- atoms to form distorted CdSe5 trigonal bipyramids that share corners with fifteen MoSe5 square pyramids. There are a spread of Cd–Se bond distances ranging from 3.16–3.57 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.27+ and one Cd2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.27+ and one Cd2+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.27+ and one Cd2+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms.

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Materials Data on Ga41Mo8 by Materials Project

Mo8Ga41 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 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.55–2.71 Å. 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 2.63–3.01 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted hexagonal bipyramidal geometry to two equivalent Mo and six equivalent Ga atoms. All Ga–Ga bond lengths are 2.81 Å. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.01 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the fourth 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 2.70–3.00 Å. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and two equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and one Ga atom. In the ninth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms.

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Materials Data on NaIn(MoSe)6 by Materials Project

NaIn(MoSe)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Na is bonded in a trigonal planar geometry to three equivalent Se atoms. All Na–Se bond lengths are 2.96 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.74 Å. There are a spread of Mo–Se bond distances ranging from 2.63–2.71 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. Both Mo–Mo bond lengths are 2.67 Å. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In is bonded in a trigonal planar geometry to three equivalent Se atoms. All In–Se bond lengths are 3.01 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to one Na and four Mo atoms. In the second Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom.

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Materials Data on Na3Li(MoO7)2 by Materials Project

Na3Li(MoO7)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three NaO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. 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 six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There is two shorter (1.80 Å) and two longer (1.81 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 three NaO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the second O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the third O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a linear geometry to one Li and one Mo atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Li atom. In the sixth O site, O is bonded in a water-like geometry to one Na and one Li atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Na and one Li atom. In the eighth O site, O is bonded in a water-like geometry to two Na atoms. In the ninth O site, O is bonded in a water-like geometry to two Na atoms. In the tenth O site, O is bonded in a water-like geometry to two Na atoms. In the eleventh O site, O is bonded in a distorted tetrahedral geometry to three Na and one Mo atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom.

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Materials Data on Tl2Mo15Se19 by Materials Project

Mo15Tl2Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.56 Å) and two longer (2.61 Å) Mo–Se bond lengths. In the second Mo+2.40+ site, Mo+2.40+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.65 Å. In the third Mo+2.40+ site, Mo+2.40+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. Tl1+ is bonded in a 5-coordinate geometry to eleven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.91 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.40+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.40+ and one Tl1+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.40+ and one Tl1+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ and two equivalent Tl1+ atoms.

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Materials Data on Sb(MoS2)6 by Materials Project

(MoS2)6Sb crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one antimony molecule and four MoS2 clusters. In two of the MoS2 clusters, Mo+4.50+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Mo–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Mo+4.50+ and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Mo+4.50+ and one S2- atom. In two of the MoS2 clusters, there are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded in a 1-coordinate geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Mo–S bond lengths. In the second Mo+4.50+ site, Mo+4.50+ is bonded in a 1-coordinate geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Mo–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Mo+4.50+ and one S2- atom. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Mo+4.50+ and one S2- atom. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Mo+4.50+ and two S2- atoms. The S–S bond length is 3.75 Å. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Mo+4.50+ and two S2- atoms.

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DOE OSTI2020

Materials Data on Li2Mo15Se19 by Materials Project

Li2Mo15Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to three equivalent Se2- atoms. All Li–Se bond lengths are 3.12 Å. There are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.57 Å) and two longer (2.60 Å) Mo–Se bond lengths. In the second Mo+2.40+ site, Mo+2.40+ 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 2.57–2.66 Å. In the third Mo+2.40+ site, Mo+2.40+ 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 2.55–2.73 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.40+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.40+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.40+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ atoms.

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