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Materials Data on LaMoO5 by Materials Project

LaMoO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.65 Å. Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent La and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent La and one Mo atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent La and one Mo atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Mo atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Mo atom.

36 MATERIALS SCIENCE↗
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Materials Data on Mo6H10N2Cl14O by Materials Project

(Mo3Cl7)2(NH4)2H2O crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four ammonium molecules, two water molecules, and two Mo3Cl7 clusters. In each Mo3Cl7 cluster, there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted see-saw-like geometry to four Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.48–2.92 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.41–2.61 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.40–2.65 Å. In the fourth Mo2+ site, Mo2+ is bonded in a distorted see-saw-like geometry to four Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.49–2.95 Å. In the fifth Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (2.46 Å) and two longer (2.55 Å) Mo–Cl bond lengths. In the sixth Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.45–2.58 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on LiCdMoO5 by Materials Project

LiMoCdO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share a cornercorner with one CdO6 octahedra, corners with five equivalent MoO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with five equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with three equivalent MoO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Cd–O bond distances ranging from 2.22–2.43 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent 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 trigonal planar geometry to one Li, one Mo, and one Cd atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mo and two equivalent Cd atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on MoRh by Materials Project

MoRh crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Rh atoms to form MoMo6Rh6 cuboctahedra that share corners with eighteen equivalent MoMo6Rh6 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with twelve equivalent RhMo6Rh6 cuboctahedra, faces with eight equivalent MoMo6Rh6 cuboctahedra, and faces with twelve equivalent RhMo6Rh6 cuboctahedra. All Mo–Mo bond lengths are 2.80 Å. All Mo–Rh bond lengths are 2.74 Å. Rh is bonded to six equivalent Mo and six equivalent Rh atoms to form RhMo6Rh6 cuboctahedra that share corners with eighteen equivalent RhMo6Rh6 cuboctahedra, edges with six equivalent RhMo6Rh6 cuboctahedra, edges with twelve equivalent MoMo6Rh6 cuboctahedra, faces with eight equivalent RhMo6Rh6 cuboctahedra, and faces with twelve equivalent MoMo6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMoO9 by Materials Project

MgMoO9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgMoO9 sheet oriented in the (0, 1, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent MoO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.88–2.55 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four equivalent MoO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.55 Å. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–39°. There are a spread of Mo–O bond distances ranging from 1.74–1.87 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one Mo atom. In the second O site, O is bonded in a linear geometry to one Mg and 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 O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.25 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Mg and one Mo atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Mg and one O atom. In the ninth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(MoSe)3 by Materials Project

Li(MoSe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to three equivalent Se atoms. All Li–Se bond lengths are 2.58 Å. Mo is bonded in a distorted see-saw-like geometry to six equivalent Mo and four equivalent Se atoms. There are two shorter (2.67 Å) and four longer (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. Se is bonded in a 1-coordinate geometry to one Li and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Mo6H10N2Cl14O by Materials Project

(Mo3Cl7)2(NH4)2H2O crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight ammonium molecules, four water molecules, and four Mo3Cl7 clusters. In each Mo3Cl7 cluster, there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (2.47 Å) and two longer (2.54 Å) Mo–Cl bond lengths. In the second Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.44–3.11 Å. In the third Mo2+ site, Mo2+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.41–2.53 Å. In the fourth Mo2+ site, Mo2+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.45–2.54 Å. In the fifth Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–2.55 Å. In the sixth Mo2+ site, Mo2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (2.44 Å) and two longer (2.55 Å) Mo–Cl bond lengths. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Fe3Mo3C by Materials Project

Fe3Mo3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to six Fe and two equivalent C atoms. There are two shorter (2.72 Å) and four longer (2.73 Å) Mo–Fe bond lengths. Both Mo–C bond lengths are 2.14 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Mo and six equivalent Fe atoms to form FeFe6Mo6 cuboctahedra that share edges with six equivalent CMo6 octahedra and faces with six equivalent FeFe6Mo6 cuboctahedra. All Fe–Fe bond lengths are 2.36 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to six equivalent Mo and six Fe atoms. All Fe–Fe bond lengths are 2.40 Å. C is bonded to six equivalent Mo atoms to form CMo6 octahedra that share corners with six equivalent CMo6 octahedra and edges with six equivalent FeFe6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 48°.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2Al41Mo3 by Materials Project

Ce2Mo3Al41 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to sixteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.16–3.24 Å. Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with two equivalent AlAl12 cuboctahedra, corners with four equivalent MoAl12 cuboctahedra, and edges with six equivalent AlCeAl11 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.59–2.84 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to one Mo and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.58–2.88 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and six Al atoms. There are two shorter (2.75 Å) and four longer (2.87 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a linear geometry to two equivalent Ce and twelve equivalent Al atoms. All Al–Al bond lengths are 3.13 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Ce and twelve Al atoms. There are a spread of Al–Al bond distances ranging from 3.11–3.13 Å. In the fifth Al site, Al is bonded to twelve Al atoms to form AlAl12 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra and faces with six equivalent AlCeAl11 cuboctahedra. All Al–Al bond lengths are 2.84 Å. In the sixth Al site, Al is bonded to one Ce and eleven Al atoms to form distorted AlCeAl11 cuboctahedra that share corners with three equivalent AlCeAl11 cuboctahedra, edges with two equivalent AlCeAl11 cuboctahedra, edges with three equivalent MoAl12 cuboctahedra, and faces with five AlAl12 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to one Ce, one Mo, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.96 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Ce, one Mo, and ten Al atoms. Both Al–Al bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3Te(MoO7)6 by Materials Project

Te(MoO4)6(NiO6)3 is T-50 Boron-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen NiO6 clusters and six Te(MoO4)6 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.81–1.85 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In each Te(MoO4)6 cluster, 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. Te is bonded in an octahedral geometry to six equivalent O atoms. All Te–O bond lengths are 1.96 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. 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 distorted trigonal non-coplanar geometry to two equivalent Mo and one Te atom.

36 MATERIALS SCIENCE↗
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Materials Data on MoPRu by Materials Project

MoRuP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mo is bonded in a 1-coordinate geometry to six equivalent Ru and five P atoms. There are two shorter (2.81 Å) and four longer (2.91 Å) Mo–Ru bond lengths. There are one shorter (2.47 Å) and four longer (2.68 Å) Mo–P bond lengths. Ru is bonded in a 12-coordinate geometry to six equivalent Mo, two equivalent Ru, and four P atoms. Both Ru–Ru bond lengths are 2.75 Å. There are two shorter (2.28 Å) and two longer (2.51 Å) Ru–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Mo and three equivalent Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to three equivalent Mo and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2Rh by Materials Project

Mo2Rh is beta-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Mo is bonded to eight equivalent Mo and four equivalent Rh atoms to form distorted MoMo8Rh4 cuboctahedra that share corners with four equivalent RhMo8Rh4 cuboctahedra, corners with eight equivalent MoMo8Rh4 cuboctahedra, edges with twelve equivalent MoMo8Rh4 cuboctahedra, edges with twelve equivalent RhMo8Rh4 cuboctahedra, faces with five equivalent RhMo8Rh4 cuboctahedra, and faces with thirteen equivalent MoMo8Rh4 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.72–2.99 Å. There are two shorter (2.73 Å) and two longer (2.80 Å) Mo–Rh bond lengths. Rh is bonded to eight equivalent Mo and four equivalent Rh atoms to form RhMo8Rh4 cuboctahedra that share corners with four equivalent RhMo8Rh4 cuboctahedra, corners with eight equivalent MoMo8Rh4 cuboctahedra, edges with twenty-four equivalent MoMo8Rh4 cuboctahedra, faces with eight equivalent RhMo8Rh4 cuboctahedra, and faces with ten equivalent MoMo8Rh4 cuboctahedra. All Rh–Rh bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Mo6C5Se8N5 by Materials Project

K6Mo6C5N5Se8 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one N3- and four Se2- atoms. The K–N bond length is 2.89 Å. There are a spread of K–Se bond distances ranging from 3.41–3.43 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) K–N bond lengths. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to one C+2.20- and four Se2- atoms to form edge-sharing MoCSe4 square pyramids. The Mo–C bond length is 2.18 Å. There are a spread of Mo–Se bond distances ranging from 2.59–2.61 Å. In the second Mo6+ site, Mo6+ is bonded to one C+2.20- and four equivalent Se2- atoms to form edge-sharing MoCSe4 square pyramids. The Mo–C bond length is 2.18 Å. All Mo–Se bond lengths are 2.59 Å. In the third Mo6+ site, Mo6+ is bonded to one N3- and four equivalent Se2- atoms to form edge-sharing MoSe4N square pyramids. The Mo–N bond length is 2.28 Å. All Mo–Se bond lengths are 2.58 Å. There are two inequivalent C+2.20- sites. In the first C+2.20- site, C+2.20- is bonded in a distorted single-bond geometry to one Mo6+ and one N3- atom. The C–N bond length is 1.19 Å. In the second C+2.20- site, C+2.20- is bonded in a distorted single-bond geometry to one Mo6+ and one N3- atom. The C–N bond length is 1.19 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.20- atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one Mo6+ and one C+2.20- atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Mo6+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent K1+ and three Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Ag2(MoO4)3 by Materials Project

Ag2Zn2(MoO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–60°. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–60°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–67°. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–67°. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.73 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–2.73 Å. In the third Ag1+ site, Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with two ZnO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ag–O bond distances ranging from 2.42–2.68 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.23–2.81 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with six MoO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Zn–O bond distances ranging from 2.00–2.20 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with six MoO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Zn–O bond distances ranging from 1.99–2.20 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 an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.22 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.24 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ag1+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Ag1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and three Ag1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ag1+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Mo6Se25O by Materials Project

K4Mo6Se25O crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.52- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.97 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.52- atoms. There are a spread of K–Se bond distances ranging from 3.43–4.03 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a distorted single-bond geometry to six Se+1.52- and one O2- atom. There are a spread of Mo–Se bond distances ranging from 2.58–2.72 Å. The Mo–O bond length is 2.09 Å. In the second Mo6+ site, Mo6+ is bonded to seven Se+1.52- atoms to form distorted face-sharing MoSe7 hexagonal pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.69 Å. In the third Mo6+ site, Mo6+ is bonded in a distorted single-bond geometry to six Se+1.52- and one O2- atom. There are a spread of Mo–Se bond distances ranging from 2.58–2.72 Å. The Mo–O bond length is 2.09 Å. In the fourth Mo6+ site, Mo6+ is bonded to seven Se+1.52- atoms to form face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.69 Å. There are seventeen inequivalent Se+1.52- sites. In the first Se+1.52- site, Se+1.52- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.52- site, Se+1.52- is bonded in a 1-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.41 Å. In the third Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to one K1+, two Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.37 Å. In the fourth Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to one K1+, two Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.34 Å. In the fifth Se+1.52- site, Se+1.52- is bonded in a 1-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.38 Å. In the sixth Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.40 Å. In the seventh Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and one Se+1.52- atom. The Se–Se bond length is 2.37 Å. In the eighth Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and one Se+1.52- atom. The Se–Se bond length is 2.34 Å. In the ninth Se+1.52- site, Se+1.52- is bonded in a 3-coordinate geometry to two K1+, one Mo6+, and one Se+1.52- atom. In the tenth Se+1.52- site, Se+1.52- is bonded in a 4-coordinate geometry to two K1+, one Mo6+, and one Se+1.52- atom. In the eleventh Se+1.52- site, Se+1.52- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. In the twelfth Se+1.52- site, Se+1.52- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. In the thirteenth Se+1.52- site, Se+1.52- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Mo6+, and one Se+1.52- atom. In the fourteenth Se+1.52- site, Se+1.52- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Mo6+, and one Se+1.52- atom. In the fifteenth Se+1.52- site, Se+1.52- is bonded in a 4-coordinate geometry to two Mo6+ and one Se+1.52- atom. In the sixteenth Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to two Mo6+ and two Se+1.52- atoms. The Se–Se bond length is 3.19 Å. In the seventeenth Se+1.52- site, Se+1.52- is bonded in a 3-coordinate geometry to three Mo6+ and two equivalent Se+1.52- atoms. O2- is bonded in a trigonal non-coplanar geometry to three Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe(MoO4)3 by Materials Project

Li3Fe(MoO4)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two LiO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Li–O bond distances ranging from 2.15–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Li–O bond distances ranging from 2.12–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted 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 FeO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- 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 63°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 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 57°. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–61°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–57°. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Mo–O bond distances ranging from 1.78–1.87 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two FeO6 octahedra and corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three FeO6 octahedra and corners with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–68°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 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 57°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mo6H2Cl14O by Materials Project

Rb2Mo6H2OCl14 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.93 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Rb–O bond length is 2.86 Å. There are a spread of Rb–Cl bond distances ranging from 3.32–3.43 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.42–2.53 Å. In the second Mo2+ site, Mo2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are one shorter (2.45 Å) and two longer (2.54 Å) Mo–Cl bond lengths. In the third Mo2+ site, Mo2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–2.54 Å. In the fourth Mo2+ site, Mo2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are one shorter (2.45 Å) and two longer (2.53 Å) Mo–Cl bond lengths. In the fifth Mo2+ site, Mo2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are one shorter (2.44 Å) and two longer (2.54 Å) Mo–Cl bond lengths. In the sixth Mo2+ site, Mo2+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.41–2.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to one Rb1+ and two H1+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Mo2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Rb1+ and two Mo2+ atoms. In the tenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Mo2+ atom. In the twelfth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3Cl4O9 by Materials Project

Mo3O3Cl4(O2)3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of eighteen hydrogen peroxide molecules and three Mo3O3Cl4 sheets oriented in the (0, 0, 1) direction. In each Mo3O3Cl4 sheet, Mo is bonded to two equivalent O and three Cl atoms to form distorted edge-sharing MoCl3O2 trigonal bipyramids. There is one shorter (1.78 Å) and one longer (2.21 Å) Mo–O bond length. There are two shorter (2.47 Å) and one longer (2.56 Å) Mo–Cl bond lengths. O is bonded in a water-like geometry to two equivalent Mo atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three equivalent Mo atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Mo atoms.

36 MATERIALS SCIENCE↗