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DOE OSTI2020

Materials Data on Hf9SiMo4 by Materials Project

Hf9Mo4Si 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 2-coordinate geometry to four Mo and one Si atom. There are a spread of Hf–Mo bond distances ranging from 2.89–3.13 Å. The Hf–Si bond length is 2.71 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one Si atom. Both Hf–Mo bond lengths are 2.91 Å. The Hf–Si bond length is 3.05 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. There are two shorter (2.74 Å) and two longer (2.86 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. Si is bonded in a 9-coordinate geometry to nine Hf atoms.

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Materials Data on ReMo2C by Materials Project

Mo2ReC is H-Phase-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to nine Mo and three equivalent Re atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with six equivalent MoRe3Mo9 cuboctahedra, corners with six equivalent CRe3Mo3 octahedra, edges with six equivalent MoRe3Mo9 cuboctahedra, edges with six equivalent CRe3Mo3 octahedra, and faces with six equivalent MoRe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are three shorter (2.88 Å) and six longer (2.98 Å) Mo–Mo bond lengths. All Mo–Re bond lengths are 2.82 Å. In the second Mo site, Mo is bonded in a 3-coordinate geometry to three equivalent Mo and three equivalent C atoms. All Mo–C bond lengths are 2.11 Å. Re is bonded in a 3-coordinate geometry to three equivalent Mo and three equivalent C atoms. All Re–C bond lengths are 2.10 Å. C is bonded to three equivalent Mo and three equivalent Re atoms to form CRe3Mo3 octahedra that share corners with six equivalent MoRe3Mo9 cuboctahedra, edges with six equivalent MoRe3Mo9 cuboctahedra, and edges with six equivalent CRe3Mo3 octahedra.

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Materials Data on Mo3O10 by Materials Project

Mo3O10 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. 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 1.80–2.27 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 1.75–2.35 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the third O site, O is bonded in a distorted linear geometry to two equivalent Mo atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom.

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Materials Data on Hf9GeMo4 by Materials Project

Hf9Mo4Ge 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 2-coordinate geometry to four Mo and one Ge atom. There are a spread of Hf–Mo bond distances ranging from 2.87–3.14 Å. The Hf–Ge bond length is 2.72 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one Ge atom. Both Hf–Mo bond lengths are 2.92 Å. The Hf–Ge bond length is 3.10 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. There are two shorter (2.73 Å) and two longer (2.86 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. Ge is bonded in a 9-coordinate geometry to nine Hf atoms.

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Materials Data on Sr5FeMo4O15 by Materials Project

Sr5Mo4FeO15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–3.02 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.96 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.84–2.88 Å. There are two inequivalent Mo+4.25+ sites. In the first Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.97–2.04 Å. In the second Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.00–2.11 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 octahedral tilt angles are 1°. There are two shorter (1.98 Å) and four longer (2.04 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Mo+4.25+, and one Fe3+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mo+4.25+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mo+4.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mo+4.25+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.25+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mo+4.25+ atoms.

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Materials Data on Na(Mo2O7)2 by Materials Project

Na(MoO3)4O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na(MoO3)4 framework. In the Na(MoO3)4 framework, Na is bonded in a distorted square co-planar geometry to four O atoms. All Na–O bond lengths are 2.42 Å. 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 corners with five equivalent MoO5 trigonal bipyramids and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.30 Å. In the second Mo site, Mo is bonded to five O atoms to form distorted corner-sharing MoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–69°. There are a spread of Mo–O bond distances ranging from 1.72–1.97 Å. There are six inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Mo atoms. In the second O site, O is bonded in a linear geometry to two Mo atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Mo atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom.

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Materials Data on MoO5 by Materials Project

MoO5 crystallizes in the monoclinic Pm 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 corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Mo–O bond distances ranging from 1.77–2.20 Å. In the second Mo site, Mo is bonded to six O atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mo–O bond distances ranging from 1.79–2.17 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Mo atoms. In the second O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Mo and one O atom. The O–O bond length is 1.41 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Mo and one O atom. The O–O bond length is 1.41 Å. In the fifth O site, O is bonded in a linear geometry to two 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 water-like geometry to two equivalent O atoms. In the eighth O site, O is bonded in a water-like geometry to two equivalent O atoms.

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Materials Data on KMo2(P2O7)2 by Materials Project

KMo2(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.13 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 six PO4 tetrahedra. There are four shorter (2.14 Å) and two longer (2.17 Å) Mo–O bond lengths. In the second Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.03 Å) and two longer (2.12 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 three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo+3.50+, and one P5+ atom.

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Materials Data on Zr9NiMo4 by Materials Project

Zr9Mo4Ni 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 2-coordinate geometry to four Mo and one Ni atom. There are a spread of Zr–Mo bond distances ranging from 2.91–3.11 Å. The Zr–Ni bond length is 2.62 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Mo atoms. Both Zr–Mo bond lengths are 2.97 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Zr and four Mo atoms. There are two shorter (2.69 Å) and two longer (2.92 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form face-sharing MoZr6Mo6 cuboctahedra. Ni is bonded in a 6-coordinate geometry to six equivalent Zr atoms.

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Materials Data on Ba(MoSe)3 by Materials Project

Ba(MoSe)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of Ba–Se bond distances ranging from 3.43–3.49 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.68–2.75 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.68–2.75 Å. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are two shorter (2.68 Å) and two longer (2.74 Å) Mo–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded to three equivalent Ba and four Mo atoms to form a mixture of distorted corner, edge, and face-sharing SeBa3Mo4 hexagonal pyramids. In the second Se site, Se is bonded to three equivalent Ba and four Mo atoms to form a mixture of distorted corner, edge, and face-sharing SeBa3Mo4 hexagonal pyramids. In the third Se site, Se is bonded to three equivalent Ba and four Mo atoms to form a mixture of distorted corner, edge, and face-sharing SeBa3Mo4 hexagonal pyramids.

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Materials Data on Zr9BMo4 by Materials Project

Zr9Mo4B 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 1-coordinate geometry to four Mo and one B atom. There are a spread of Zr–Mo bond distances ranging from 2.98–3.12 Å. The Zr–B bond length is 2.57 Å. In the second Zr site, Zr is bonded in a 3-coordinate geometry to two equivalent Mo and one B atom. Both Zr–Mo bond lengths are 2.90 Å. The Zr–B bond length is 3.07 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Zr and four Mo atoms. There are two shorter (2.71 Å) and two longer (2.85 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form face-sharing MoZr6Mo6 cuboctahedra. B is bonded in a 6-coordinate geometry to nine Zr atoms.

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Materials Data on Mo4Ru by Materials Project

Mo4Ru is Tungsten-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 8-coordinate geometry to six Mo and two equivalent Ru atoms. There are two shorter (2.73 Å) and four longer (2.74 Å) Mo–Mo bond lengths. Both Mo–Ru bond lengths are 2.68 Å. In the second Mo site, Mo is bonded in a distorted body-centered cubic geometry to eight Mo atoms. There are two shorter (2.73 Å) and four longer (2.74 Å) Mo–Mo bond lengths. Ru is bonded in a 8-coordinate geometry to four equivalent Mo and four equivalent Ru atoms. All Ru–Ru bond lengths are 2.74 Å.

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Materials Data on Hf9Mo4P by Materials Project

Hf9Mo4P 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 1-coordinate geometry to four Mo and one P atom. There are a spread of Hf–Mo bond distances ranging from 2.88–3.11 Å. The Hf–P bond length is 2.68 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one P atom. Both Hf–Mo bond lengths are 2.90 Å. The Hf–P bond length is 3.08 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. There are two shorter (2.72 Å) and two longer (2.87 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. P is bonded in a 9-coordinate geometry to nine Hf atoms.

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Materials Data on Hf9Mo4S by Materials Project

Hf9Mo4S 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 1-coordinate geometry to four Mo and one S atom. There are a spread of Hf–Mo bond distances ranging from 2.87–3.09 Å. The Hf–S bond length is 2.66 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one S atom. Both Hf–Mo bond lengths are 2.90 Å. The Hf–S bond length is 3.15 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. There are two shorter (2.71 Å) and two longer (2.89 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. S is bonded in a 6-coordinate geometry to nine Hf atoms.

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Materials Data on Bi3Mo by Materials Project

MoBi3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one MoBi3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.83–3.00 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to ten Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.84–3.45 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to three equivalent Mo and one Bi atom. The Bi–Bi bond length is 3.38 Å. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Mo atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Mo atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to four Mo and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.28 Å. In the fifth Bi site, Bi is bonded in a 1-coordinate geometry to three Mo and five Bi atoms. Both Bi–Bi bond lengths are 3.32 Å. In the sixth Bi site, Bi is bonded in a distorted single-bond geometry to one Mo and two equivalent Bi atoms.

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Materials Data on Cs(MoSe)3 by Materials Project

Cs(MoSe)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of Cs–Se bond distances ranging from 3.81–3.92 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 7-coordinate geometry to three equivalent Cs and four Mo atoms. In the second Se site, Se is bonded in a 7-coordinate geometry to three equivalent Cs and four Mo atoms. In the third Se site, Se is bonded in a 7-coordinate geometry to three equivalent Cs and four Mo atoms.

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Materials Data on SnMo3 by Materials Project

Mo3Sn crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 8-coordinate geometry to six Mo and two equivalent Sn atoms. There are two shorter (2.68 Å) and four longer (2.89 Å) Mo–Mo bond lengths. Both Mo–Sn bond lengths are 2.86 Å. In the second Mo site, Mo is bonded in a 8-coordinate geometry to eight Mo atoms. All Mo–Mo bond lengths are 2.89 Å. Sn is bonded in a 8-coordinate geometry to four equivalent Mo atoms.

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Materials Data on Zr9NiMo4O3 by Materials Project

Zr9Mo4NiO3 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 2-coordinate geometry to four Mo, one Ni, and two equivalent O atoms. There are a spread of Zr–Mo bond distances ranging from 3.01–3.18 Å. The Zr–Ni bond length is 2.61 Å. Both Zr–O bond lengths are 2.34 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two equivalent O atoms. Both Zr–Mo bond lengths are 2.96 Å. Both Zr–O bond lengths are 2.27 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to eight Zr and four Mo atoms to form distorted MoZr8Mo4 cuboctahedra that share corners with four equivalent MoZr8Mo4 cuboctahedra, corners with four equivalent OZr6 octahedra, faces with eight MoZr6Mo6 cuboctahedra, and faces with four equivalent OZr6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.73 Å) and two longer (2.85 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form MoZr6Mo6 cuboctahedra that share edges with six equivalent OZr6 octahedra and faces with eight MoZr6Mo6 cuboctahedra. Ni is bonded in a 6-coordinate geometry to six equivalent Zr atoms. O is bonded to six Zr atoms to form OZr6 octahedra that share corners with four equivalent MoZr8Mo4 cuboctahedra, corners with six equivalent OZr6 octahedra, edges with two equivalent MoZr6Mo6 cuboctahedra, and faces with four equivalent MoZr8Mo4 cuboctahedra. The corner-sharing octahedra tilt angles range from 32–42°.

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