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DOE OSTI2020

Materials Data on Fe3Mo6PtN2 by Materials Project

Mo6Fe3PtN2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pt, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.67–2.85 Å. The Mo–Pt bond length is 2.82 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Mo–N bond lengths. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pt, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.69–2.92 Å. There are one shorter (2.79 Å) and one longer (2.81 Å) Mo–Pt bond lengths. There are one shorter (2.10 Å) and one longer (2.11 Å) Mo–N bond lengths. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pt, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.65–2.83 Å. The Mo–Pt bond length is 2.82 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Mo–N bond lengths. In the fourth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pt, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.76–2.90 Å. There are one shorter (2.81 Å) and one longer (2.87 Å) Mo–Pt bond lengths. There are one shorter (2.09 Å) and one longer (2.11 Å) Mo–N bond lengths. In the fifth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pt, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.71–3.04 Å. There are one shorter (2.81 Å) and one longer (2.83 Å) Mo–Pt bond lengths. Both Mo–N bond lengths are 2.10 Å. In the sixth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pt, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.72–2.80 Å. The Mo–Pt bond length is 2.86 Å. There are one shorter (2.10 Å) and one longer (2.12 Å) Mo–N bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to nine Mo and three Fe atoms to form FeFe3Mo9 cuboctahedra that share corners with four equivalent PtFe3Mo9 cuboctahedra, corners with six FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with four FeFe3Mo9 cuboctahedra, faces with four equivalent PtFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.44 Å. In the second Fe site, Fe is bonded to nine Mo, two equivalent Fe, and one Pt atom to form distorted FeFe2Mo9Pt cuboctahedra that share corners with five equivalent PtFe3Mo9 cuboctahedra, corners with six FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent PtFe3Mo9 cuboctahedra, faces with four FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. The Fe–Pt bond length is 2.57 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to nine Mo, one Fe, and two equivalent Pt atoms. Both Fe–Pt bond lengths are 2.56 Å. Pt is bonded to nine Mo and three Fe atoms to form distorted PtFe3Mo9 cuboctahedra that share corners with two equivalent PtFe3Mo9 cuboctahedra, corners with nine FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent PtFe3Mo9 cuboctahedra, faces with six FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one PtFe3Mo9 cuboctahedra, edges with three FeFe3Mo9 cuboctahedra, faces with two equivalent PtFe3Mo9 cuboctahedra, and faces with four FeFe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–27°. In the second N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, edges with two equivalent PtFe3Mo9 cuboctahedra, edges with three FeFe3Mo9 cuboctahedra, faces with two equivalent PtFe3Mo9 cuboctahedra, and faces with four FeFe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–27°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Mo6PdN2 by Materials Project

Mo6Fe3PdN2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pd, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.67–2.85 Å. The Mo–Pd bond length is 2.83 Å. Both Mo–N bond lengths are 2.10 Å. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pd, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.67–2.94 Å. There are one shorter (2.79 Å) and one longer (2.80 Å) Mo–Pd bond lengths. There are one shorter (2.10 Å) and one longer (2.11 Å) Mo–N bond lengths. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pd, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.64–2.81 Å. The Mo–Pd bond length is 2.82 Å. Both Mo–N bond lengths are 2.10 Å. In the fourth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pd, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.75–2.91 Å. There are one shorter (2.83 Å) and one longer (2.85 Å) Mo–Pd bond lengths. There are one shorter (2.09 Å) and one longer (2.11 Å) Mo–N bond lengths. In the fifth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pd, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.69–3.10 Å. There are one shorter (2.81 Å) and one longer (2.83 Å) Mo–Pd bond lengths. There are one shorter (2.09 Å) and one longer (2.10 Å) Mo–N bond lengths. In the sixth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pd, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.71–2.80 Å. The Mo–Pd bond length is 2.85 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Mo–N bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to nine Mo and three Fe atoms to form FeFe3Mo9 cuboctahedra that share corners with four equivalent PdFe3Mo9 cuboctahedra, corners with six FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with four FeFe3Mo9 cuboctahedra, faces with four equivalent PdFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.43 Å. In the second Fe site, Fe is bonded to nine Mo, two equivalent Fe, and one Pd atom to form distorted FeFe2Mo9Pd cuboctahedra that share corners with five equivalent PdFe3Mo9 cuboctahedra, corners with six FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent PdFe3Mo9 cuboctahedra, faces with four FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. The Fe–Pd bond length is 2.59 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to nine Mo, one Fe, and two equivalent Pd atoms. There are one shorter (2.57 Å) and one longer (2.58 Å) Fe–Pd bond lengths. Pd is bonded to nine Mo and three Fe atoms to form distorted PdFe3Mo9 cuboctahedra that share corners with two equivalent PdFe3Mo9 cuboctahedra, corners with nine FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent PdFe3Mo9 cuboctahedra, faces with six FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one PdFe3Mo9 cuboctahedra, edges with three FeFe3Mo9 cuboctahedra, faces with two equivalent PdFe3Mo9 cuboctahedra, and faces with four FeFe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–27°. In the second N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, edges with two equivalent PdFe3Mo9 cuboctahedra, edges with three FeFe3Mo9 cuboctahedra, faces with two equivalent PdFe3Mo9 cuboctahedra, and faces with four FeFe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–27°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi26Mo10O69 by Materials Project

Bi26Mo10O69 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 1.79–1.82 Å. In the second Mo site, Mo is bonded to five O atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.83–1.98 Å. In the third Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the fourth Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the fifth Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.85 Å. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.61 Å. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.73 Å. In the third Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.70 Å. In the fourth Bi site, Bi is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.37 Å. In the fifth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.70 Å. In the sixth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.56 Å. In the seventh Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.65 Å. In the eighth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.43 Å. In the ninth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.74 Å. In the tenth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.64 Å. In the eleventh Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.74 Å. In the twelfth Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.66 Å. In the thirteenth Bi site, Bi is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.30 Å) and two longer (2.35 Å) Bi–O bond lengths. In the fourteenth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. There are thirty-five inequivalent O sites. In the first O site, O is bonded to four Bi atoms to form distorted edge-sharing OBi4 tetrahedra. In the second O site, O is bonded to four Bi atoms to form edge-sharing OBi4 tetrahedra. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Bi atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Mo and two Bi atoms. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one Mo and one Bi atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to one Mo and one Bi atom. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the thirtieth O site, O is bonded in a linear geometry to one Mo and one Bi atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the thirty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to one Mo and two Bi atoms. In the thirty-fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-fifth O site, O is bonded in a linear geometry to two equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al5Mo by Materials Project

Al5Mo crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, edges with six AlAl10Mo2 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.71–2.85 Å. In the second Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, and faces with eight AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.72–2.85 Å. In the third Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, and faces with eight AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.70–2.86 Å. In the fourth Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, and faces with eight AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.71–2.85 Å. In the fifth Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, edges with six AlAl10Mo2 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.72–2.85 Å. There are eighteen inequivalent Al sites. In the first Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with six AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with fourteen AlAl10Mo2 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.92 Å. In the second Al site, Al is bonded in a distorted bent 150 degrees geometry to two Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.80 Å. In the third Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with nine MoAl12 cuboctahedra, corners with nine AlAl9Mo3 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, faces with three equivalent MoAl12 cuboctahedra, and faces with eleven AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.85 Å. In the fourth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.79 Å. In the fifth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four equivalent MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. There are three shorter (2.79 Å) and three longer (2.86 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. Both Al–Al bond lengths are 2.72 Å. In the seventh Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. There are two shorter (2.72 Å) and two longer (2.80 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. There are three shorter (2.79 Å) and three longer (2.86 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. In the tenth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. All Al–Al bond lengths are 2.86 Å. In the eleventh Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four equivalent MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. All Al–Al bond lengths are 2.71 Å. In the twelfth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with nine MoAl12 cuboctahedra, corners with nine AlAl9Mo3 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, faces with three equivalent MoAl12 cuboctahedra, and faces with eleven AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.85 Å. In the thirteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Mo and four Al atoms. The Al–Al bond length is 2.74 Å. In the fourteenth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with three equivalent MoAl12 cuboctahedra, corners with fifteen AlAl9Mo3 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, faces with five MoAl12 cuboctahedra, and faces with nine AlAl10Mo2 cuboctahedra. The Al–Al bond length is 2.73 Å. In the fifteenth Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with six equivalent AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with fourteen AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. The Al–Mo bond length is 2.76 Å. There are a spread of Al–Al bond distances ranging from 2.73–2.92 Å. In the sixteenth Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with six equivalent AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with fourteen AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. The Al–Mo bond length is 2.76 Å. There are a spread of Al–Al bond distances ranging from 2.73–2.77 Å. In the seventeenth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with three equivalent MoAl12 cuboctahedra, corners with fifteen AlAl9Mo3 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, faces with five MoAl12 cuboctahedra, and faces with nine AlAl10Mo2 cuboctahedra. In the eighteenth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo5(O4F)3 by Materials Project

Mo5(O4F)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Mo+5.40+ sites. In the first Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mo–O bond distances ranging from 1.80–2.07 Å. The Mo–F bond length is 2.20 Å. In the second Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mo–O bond distances ranging from 1.82–2.01 Å. The Mo–F bond length is 2.13 Å. In the third Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mo–O bond distances ranging from 1.80–2.08 Å. The Mo–F bond length is 2.19 Å. In the fourth Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form distorted corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mo–O bond distances ranging from 1.80–2.09 Å. The Mo–F bond length is 2.23 Å. In the fifth Mo+5.40+ site, Mo+5.40+ is bonded to four O2- and two F1- atoms to form corner-sharing MoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mo–O bond distances ranging from 1.85–2.00 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Mo–F bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.40+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Mo+5.40+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two Mo+5.40+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Mo+5.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na5V3Mo5O24 by Materials Project

K3Na5V3Mo5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.70–2.89 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.70–2.88 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.75–2.90 Å. There are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.59–2.95 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.58–2.93 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.63–2.95 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.58–2.93 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.60–2.96 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of V–O bond distances ranging from 1.87–2.07 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of V–O bond distances ranging from 1.85–2.06 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.97–2.14 Å. There are five inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mo–O bond distances ranging from 1.92–2.00 Å. In the second Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.90–1.98 Å. In the third Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mo–O bond distances ranging from 1.90–2.04 Å. In the fourth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.90–2.01 Å. In the fifth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.90–1.96 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.20+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.20+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.67+, and one Mo+5.20+ atom. In the fourth O2- site, O2- is bonded to one K1+, three Na1+, and two V+4.67+ atoms to form distorted OKNa3V2 octahedra that share corners with two equivalent OK2Na2V2 octahedra and faces with five OK3NaVMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.20+ atoms. In the seventh O2- site, O2- is bonded to two K1+, two Na1+, one V+4.67+, and one Mo+5.20+ atom to form distorted OK2Na2VMo octahedra that share corners with four OKNa3VMo octahedra, edges with two equivalent OK2Na2V2 octahedra, and faces with three OK3NaVMo octahedra. The corner-sharing octahedra tilt angles range from 53–54°. In the eighth O2- site, O2- is bonded to two K1+, two Na1+, and two V+4.67+ atoms to form distorted OK2Na2V2 octahedra that share corners with two equivalent OKNa3V2 octahedra, edges with two equivalent OK2Na2VMo octahedra, and faces with five OK3NaVMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.20+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.67+, and one Mo+5.20+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.20+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one V+4.67+, and one Mo+5.20+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.67+, and one Mo+5.20+ atom. In the fourteenth O2- site, O2- is bonded to one K1+, three Na1+, one V+4.67+, and one Mo+5.20+ atom to form distorted OKNa3VMo octahedra that share corners with six OK3NaVMo octahedra and faces with four OK3NaV2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one V+4.67+, and one Mo+5.20+ atom. In the sixteenth O2- site, O2- is bonded to two K1+, two Na1+, one V+4.67+, and one Mo+5.20+ atom to form distorted OK2Na2VMo octahedra that share corners with six OK3NaVMo octahedra and faces with four OK3NaV2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Mo+5.20+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo+5.20+ atoms. In the nineteenth O2- site, O2- is bonded to three K1+, one Na1+, one V+4.67+, and one Mo+5.20+ atom to form distorted OK3NaVMo octahedra that share corners with four OKNa3VMo octahedra, edges with two equivalent OK3NaV2 octahedra, and faces with three OKNa3V2 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V+4.67+, and one Mo+5.20+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Mo+5.20+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo+5.20+ atoms. In the twenty-third O2- site, O2- is bonded to three K1+, one Na1+, and two V+4.67+ atoms to form distorted OK3NaV2 octahedra that share corners with two equivalent ONa4V2 octahedra, edges with two equivalent OK3NaVMo octahedra, and faces with five OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the twenty-fourth O2- site, O2- is bonded to four Na1+ and two V+4.67+ atoms to form distorted ONa4V2 octahedra that share corners with two equivalent OK3NaV2 octahedra and faces with five OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Mo4(P2O11)2 by Materials Project

Rb3Mo4(P2O11)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.13 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.42 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.45 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.13 Å. There are four inequivalent Mo+5.25+ sites. In the first Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.73–2.13 Å. In the second Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.72–2.22 Å. In the third Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.72–2.30 Å. In the fourth Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.73–2.19 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo+5.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Mo+5.25+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.25+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo+5.25+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo+5.25+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.25+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.25+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Mo+5.25+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Mo+5.25+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.25+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Mo+5.25+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo+5.25+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2NCl8 by Materials Project

Mo2NCl8 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two Mo2NCl8 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded in a 1-coordinate geometry to one N3- and five Cl1- atoms. The Mo–N bond length is 1.71 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.94 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded to one N3- and five Cl1- atoms to form corner-sharing MoNCl5 octahedra. The corner-sharing octahedral tilt angles are 51°. The Mo–N bond length is 2.11 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.60 Å. In the third Mo+5.50+ site, Mo+5.50+ is bonded in a 1-coordinate geometry to one N3- and five Cl1- atoms. The Mo–N bond length is 1.71 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.94 Å. In the fourth Mo+5.50+ site, Mo+5.50+ is bonded to one N3- and five Cl1- atoms to form corner-sharing MoNCl5 octahedra. The corner-sharing octahedral tilt angles are 51°. The Mo–N bond length is 2.12 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.60 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Mo+5.50+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Mo+5.50+ atoms. There are sixteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo+5.50+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo+5.50+ atoms. In the tenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Mo+5.50+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo+5.50+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo15Se19 by Materials Project

Mo15Se19 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Mo15Se19 sheets oriented in the (1, 0, 0) direction. there are eight inequivalent Mo+2.53+ sites. In the first Mo+2.53+ site, Mo+2.53+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.57–2.60 Å. In the second Mo+2.53+ site, Mo+2.53+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.51–2.69 Å. In the third Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 trigonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.31–2.69 Å. In the fourth Mo+2.53+ site, Mo+2.53+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.55–2.64 Å. In the fifth Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing MoSe5 trigonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.50–2.66 Å. In the sixth Mo+2.53+ site, Mo+2.53+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.55–2.61 Å. In the seventh Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing MoSe5 trigonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.33–2.73 Å. In the eighth Mo+2.53+ site, Mo+2.53+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are two shorter (2.55 Å) and two longer (2.66 Å) Mo–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Mo+2.53+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Mo+2.53+ atoms. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Mo+2.53+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Mo+2.53+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Mo+2.53+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+2.53+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+2.53+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+2.53+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Mo+2.53+ atoms. In the tenth Se2- site, Se2- is bonded in a single-bond geometry to one Mo+2.53+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Mo4(P2O11)2 by Materials Project

Mo4Tl3(P2O11)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Mo+5.25+ sites. In the first Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.72–2.22 Å. In the second Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.72–2.30 Å. In the third Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.73–2.13 Å. In the fourth Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.74–2.20 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.47 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.92–3.40 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.10 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.11 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo+5.25+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.25+ and two equivalent Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.25+, two Tl1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, two Tl1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, two Tl1+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.25+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.25+ and two equivalent Tl1+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.25+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.25+ and two equivalent Tl1+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, two Tl1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeMo6Pd3N2 by Materials Project

Mo6FePd3N2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a bent 150 degrees geometry to one Fe, two equivalent Pd, and two equivalent N atoms. The Mo–Fe bond length is 2.84 Å. There are one shorter (2.79 Å) and one longer (2.89 Å) Mo–Pd bond lengths. There are one shorter (2.13 Å) and one longer (2.15 Å) Mo–N bond lengths. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, one Pd, and two equivalent N atoms. There are one shorter (2.69 Å) and one longer (2.97 Å) Mo–Fe bond lengths. The Mo–Pd bond length is 2.88 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Mo–N bond lengths. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to one Fe, two equivalent Pd, and two N atoms. The Mo–Fe bond length is 2.65 Å. There are one shorter (2.90 Å) and one longer (2.99 Å) Mo–Pd bond lengths. There are one shorter (2.13 Å) and one longer (2.14 Å) Mo–N bond lengths. In the fourth Mo site, Mo is bonded in a bent 150 degrees geometry to two equivalent Fe, one Pd, and two N atoms. There are one shorter (2.82 Å) and one longer (2.88 Å) Mo–Fe bond lengths. The Mo–Pd bond length is 2.78 Å. There are one shorter (2.13 Å) and one longer (2.15 Å) Mo–N bond lengths. In the fifth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, one Pd, and two N atoms. There are one shorter (2.70 Å) and one longer (2.80 Å) Mo–Fe bond lengths. The Mo–Pd bond length is 2.98 Å. Both Mo–N bond lengths are 2.14 Å. In the sixth Mo site, Mo is bonded in a bent 150 degrees geometry to one Fe, two equivalent Pd, and two N atoms. The Mo–Fe bond length is 2.87 Å. There are one shorter (2.79 Å) and one longer (2.89 Å) Mo–Pd bond lengths. There are one shorter (2.13 Å) and one longer (2.14 Å) Mo–N bond lengths. Fe is bonded to nine Mo and three Pd atoms to form distorted FeMo9Pd3 cuboctahedra that share corners with two equivalent FeMo9Pd3 cuboctahedra, corners with four equivalent PdMo9Pd3 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent FeMo9Pd3 cuboctahedra, faces with four equivalent PdMo9Pd3 cuboctahedra, and faces with four NMo6 octahedra. There are two shorter (2.51 Å) and one longer (2.52 Å) Fe–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to nine Mo and three Pd atoms to form PdMo9Pd3 cuboctahedra that share corners with two equivalent PdMo9Pd3 cuboctahedra, corners with four equivalent FeMo9Pd3 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent PdMo9Pd3 cuboctahedra, faces with four equivalent FeMo9Pd3 cuboctahedra, and faces with four NMo6 octahedra. There are two shorter (2.60 Å) and one longer (2.62 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a distorted single-bond geometry to one Fe and two equivalent Pd atoms. In the third Pd site, Pd is bonded in a distorted bent 120 degrees geometry to two equivalent Fe and one Pd atom. There are two inequivalent N sites. In the first N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one FeMo9Pd3 cuboctahedra, edges with two equivalent PdMo9Pd3 cuboctahedra, faces with two equivalent FeMo9Pd3 cuboctahedra, and faces with two equivalent PdMo9Pd3 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–27°. In the second N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one PdMo9Pd3 cuboctahedra, edges with two equivalent FeMo9Pd3 cuboctahedra, faces with two equivalent FeMo9Pd3 cuboctahedra, and faces with two equivalent PdMo9Pd3 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–27°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Mo3O16 by Materials Project

Pr5Mo3O16 crystallizes in the cubic Pn-3n space group. The structure is three-dimensional. there are nineteen inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the third Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the fourth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the fifth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the sixth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the seventh Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the eighth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the ninth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the tenth Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the eleventh Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.63 Å) Pr–O bond lengths. In the twelfth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the thirteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the fourteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the fifteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the sixteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the seventeenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the eighteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. In the nineteenth Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.60 Å) Pr–O bond lengths. There are eleven inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the fourth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the fifth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the sixth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the seventh Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the eighth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the ninth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the tenth Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. In the eleventh Mo+5.67+ site, Mo+5.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Mo+5.67+ atom. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo4HS8 by Materials Project

(MoS2)2Mo2HS4 crystallizes in the orthorhombic Pmm2 space group. The structure is one-dimensional and consists of one Mo2HS4 ribbon oriented in the (1, 0, 0) direction and one MoS2 ribbon oriented in the (1, 0, 0) direction. In the Mo2HS4 ribbon, there are four inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are two shorter (2.42 Å) and four longer (2.43 Å) Mo–S bond lengths. In the second Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are two shorter (2.39 Å) and four longer (2.48 Å) Mo–S bond lengths. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.46 Å) Mo–S bond lengths. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded in a distorted see-saw-like geometry to four equivalent S2- atoms. All Mo–S bond lengths are 2.37 Å. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Mo+3.75+ and one H1+ atom. In the MoS2 ribbon, there are four inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.39 Å) and two longer (2.43 Å) Mo–S bond lengths. In the second Mo+3.75+ site, Mo+3.75+ is bonded in a distorted see-saw-like geometry to four equivalent S2- atoms. All Mo–S bond lengths are 2.37 Å. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.46 Å) Mo–S bond lengths. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.42 Å) Mo–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two equivalent Mo+3.75+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiNi3Mo2 by Materials Project

Mo2Ni3Si is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, ten Ni, and two equivalent Si atoms. There are a spread of Mo–Mo bond distances ranging from 2.77–2.93 Å. There are a spread of Mo–Ni bond distances ranging from 2.71–2.84 Å. Both Mo–Si bond lengths are 2.76 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, eight Ni, and four equivalent Si atoms. There are one shorter (2.86 Å) and two longer (2.93 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.71–2.79 Å. There are two shorter (2.73 Å) and two longer (2.79 Å) Mo–Si bond lengths. In the third Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, eight Ni, and four equivalent Si atoms. There are one shorter (2.84 Å) and two longer (2.93 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.71–2.79 Å. There are two shorter (2.73 Å) and two longer (2.79 Å) Mo–Si bond lengths. In the fourth Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, ten Ni, and two equivalent Si atoms. The Mo–Mo bond length is 2.77 Å. There are a spread of Mo–Ni bond distances ranging from 2.71–2.84 Å. Both Mo–Si bond lengths are 2.76 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to six Mo, two equivalent Ni, and four equivalent Si atoms to form NiSi4Ni2Mo6 cuboctahedra that share corners with eighteen NiSi4Ni2Mo6 cuboctahedra, edges with six NiSi4Ni2Mo6 cuboctahedra, faces with eight equivalent SiSi2Ni4Mo6 cuboctahedra, and faces with ten NiNi6Mo6 cuboctahedra. Both Ni–Ni bond lengths are 2.38 Å. There are two shorter (2.25 Å) and two longer (2.47 Å) Ni–Si bond lengths. In the second Ni site, Ni is bonded to six Mo and six Ni atoms to form NiNi6Mo6 cuboctahedra that share corners with six equivalent SiSi2Ni4Mo6 cuboctahedra, corners with twelve NiSi4Ni2Mo6 cuboctahedra, edges with two equivalent NiNi6Mo6 cuboctahedra, edges with four equivalent SiSi2Ni4Mo6 cuboctahedra, faces with two equivalent SiSi2Ni4Mo6 cuboctahedra, and faces with sixteen NiSi4Ni2Mo6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.32–2.42 Å. In the third Ni site, Ni is bonded to six Mo and six Ni atoms to form NiNi6Mo6 cuboctahedra that share corners with eight equivalent SiSi2Ni4Mo6 cuboctahedra, corners with ten NiSi4Ni2Mo6 cuboctahedra, edges with six NiSi4Ni2Mo6 cuboctahedra, faces with four equivalent SiSi2Ni4Mo6 cuboctahedra, and faces with fourteen NiNi6Mo6 cuboctahedra. Both Ni–Ni bond lengths are 2.37 Å. In the fourth Ni site, Ni is bonded to six Mo, four Ni, and two equivalent Si atoms to form NiSi2Ni4Mo6 cuboctahedra that share corners with four equivalent SiSi2Ni4Mo6 cuboctahedra, corners with eight NiSi4Ni2Mo6 cuboctahedra, edges with six equivalent NiSi2Ni4Mo6 cuboctahedra, faces with six equivalent SiSi2Ni4Mo6 cuboctahedra, and faces with fourteen NiSi4Ni2Mo6 cuboctahedra. Both Ni–Si bond lengths are 2.27 Å. Si is bonded to six Mo, four Ni, and two equivalent Si atoms to form SiSi2Ni4Mo6 cuboctahedra that share corners with four equivalent SiSi2Ni4Mo6 cuboctahedra, corners with fourteen NiNi6Mo6 cuboctahedra, edges with two equivalent SiSi2Ni4Mo6 cuboctahedra, edges with four equivalent NiNi6Mo6 cuboctahedra, faces with four equivalent SiSi2Ni4Mo6 cuboctahedra, and faces with fourteen NiSi4Ni2Mo6 cuboctahedra. There are one shorter (2.35 Å) and one longer (2.42 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMo6(SeS)4 by Materials Project

LaMo6(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of La–Se bond distances ranging from 3.08–3.20 Å. There are a spread of La–S bond distances ranging from 2.85–3.18 Å. There are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.70 Å. There are one shorter (2.41 Å) and one longer (2.53 Å) Mo–S bond lengths. In the second Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.72 Å. There are one shorter (2.42 Å) and one longer (2.47 Å) Mo–S bond lengths. In the third Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.58 Å) and one longer (2.69 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.42–2.54 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.60 Å) and one longer (2.68 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.42–2.68 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.74 Å. There are one shorter (2.42 Å) and one longer (2.48 Å) Mo–S bond lengths. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.69 Å. There are one shorter (2.41 Å) and one longer (2.67 Å) Mo–S bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re9Mo3Se16 by Materials Project

Mo3Re9Se16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to three Re and five Se atoms. There are one shorter (2.65 Å) and two longer (2.70 Å) Mo–Re bond lengths. There are a spread of Mo–Se bond distances ranging from 2.56–2.69 Å. In the second Mo site, Mo is bonded in a 9-coordinate geometry to four Re and five Se atoms. There are a spread of Mo–Re bond distances ranging from 2.65–2.70 Å. There are a spread of Mo–Se bond distances ranging from 2.56–2.69 Å. In the third Mo site, Mo is bonded in a 5-coordinate geometry to three Re and five Se atoms. There are one shorter (2.66 Å) and two longer (2.70 Å) Mo–Re bond lengths. There are a spread of Mo–Se bond distances ranging from 2.56–2.68 Å. There are nine inequivalent Re sites. In the first Re site, Re is bonded in a 6-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.53–2.66 Å. In the second Re site, Re is bonded in a 5-coordinate geometry to two Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.53–2.69 Å. In the third Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.67 Å. In the fourth Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the fifth Re site, Re is bonded in a distorted square pyramidal geometry to five Se atoms. There are a spread of Re–Se bond distances ranging from 2.53–2.70 Å. In the sixth Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.70 Å. In the seventh Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the eighth Re site, Re is bonded in a 5-coordinate geometry to two Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.66 Å. In the ninth Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.66 Å. There are sixteen inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to two Mo and one Re atom. In the second Se site, Se is bonded in a 3-coordinate geometry to one Mo and two Re atoms. In the third Se site, Se is bonded in a 3-coordinate geometry to three Re atoms. In the fourth Se site, Se is bonded in a 3-coordinate geometry to three Re atoms. In the fifth Se site, Se is bonded in a 4-coordinate geometry to two Mo and two Re atoms. In the sixth Se site, Se is bonded in a 4-coordinate geometry to one Mo and three Re atoms. In the seventh Se site, Se is bonded in a 4-coordinate geometry to one Mo and three Re atoms. In the eighth Se site, Se is bonded in a 4-coordinate geometry to four Re atoms. In the ninth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the tenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the eleventh Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the twelfth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the thirteenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to two Mo and two Re atoms. In the fourteenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the fifteenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the sixteenth Se site, Se is bonded in a 4-coordinate geometry to four Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgMo6(SeS)4 by Materials Project

Mo6Ag(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.55 Å) and one longer (2.61 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.43–2.48 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.62 Å. There are one shorter (2.44 Å) and one longer (2.47 Å) Mo–S bond lengths. In the third Mo+2.50+ site, Mo+2.50+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.53 Å) and one longer (2.56 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.43–2.49 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form MoSe3S2 square pyramids that share corners with four MoSe3S2 square pyramids and edges with five MoSe2S3 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.66 Å. There are one shorter (2.43 Å) and one longer (2.55 Å) Mo–S bond lengths. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.54 Å) and one longer (2.65 Å) Mo–Se bond lengths. There are two shorter (2.46 Å) and one longer (2.57 Å) Mo–S bond lengths. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.53 Å) and one longer (2.56 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.46–2.49 Å. Ag1+ is bonded in a distorted body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of Ag–Se bond distances ranging from 2.50–3.16 Å. There are a spread of Ag–S bond distances ranging from 3.29–3.37 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Ag1+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Ag1+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Ag1+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ and one Ag1+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ and one Ag1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo6Pb(SeS)4 by Materials Project

Mo6Pb(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.54 Å) and one longer (2.76 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.47–2.51 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.75 Å. There are one shorter (2.45 Å) and one longer (2.50 Å) Mo–S bond lengths. In the third Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.50 Å) and one longer (2.59 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.47–2.66 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to three Se2- and two S2- atoms to form MoSe3S2 square pyramids that share corners with four MoSe3S2 square pyramids and edges with five MoSe2S3 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.67 Å. There are one shorter (2.48 Å) and one longer (2.75 Å) Mo–S bond lengths. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.52 Å) and one longer (2.67 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.44–2.75 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.51 Å) and one longer (2.60 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.50–2.66 Å. Pb2+ is bonded in a body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of Pb–Se bond distances ranging from 2.90–3.17 Å. There are a spread of Pb–S bond distances ranging from 3.14–3.34 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo+2.33+ and one Pb2+ atom. In the fourth Se2- site, Se2- is bonded in a 10-coordinate geometry to three Mo+2.33+ and one Pb2+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗