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DOE OSTI2020

Materials Data on Cs3Mo6(P5O19)2 by Materials Project

Cs3Mo6P10O38 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.52 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.72 Å. There are three inequivalent Mo+3.83+ sites. In the first Mo+3.83+ site, Mo+3.83+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mo–O bond distances ranging from 1.92–2.11 Å. In the second Mo+3.83+ site, Mo+3.83+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mo–O bond distances ranging from 1.90–2.12 Å. In the third Mo+3.83+ site, Mo+3.83+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.14 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of P–O bond distances ranging from 1.52–1.62 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 40–43°. There is one shorter (1.54 Å) and three longer (1.55 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 three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–43°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–50°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Mo+3.83+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.83+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.83+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo+3.83+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Mo+3.83+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mo+3.83+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo+3.83+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(Mo3S4)2 by Materials Project

Li1Mo6S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Li–S bond distances ranging from 2.48–2.59 Å. There are six inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.48 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.47 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.47 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.43–2.52 Å. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.50 Å. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.48 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.50+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.50+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(Mo3Se4)2 by Materials Project

Mg(Mo3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 trigonal bipyramids that share corners with fourteen MoSe5 square pyramids and edges with two MoSe5 square pyramids. There are a spread of Mg–Se bond distances ranging from 2.59–2.87 Å. There are six inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three equivalent MgSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three equivalent MgSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.74 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three equivalent MgSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.71 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent MgSe5 trigonal bipyramids, edges with five MoSe5 square pyramids, and an edgeedge with one MgSe5 trigonal bipyramid. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one MgSe5 trigonal bipyramid, edges with five MoSe5 square pyramids, and an edgeedge with one MgSe5 trigonal bipyramid. There are a spread of Mo–Se bond distances ranging from 2.55–2.70 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent MgSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.74 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(Mo3Se4)2 by Materials Project

Fe(Mo3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.75 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.66 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.73 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.71 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.74 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.74 Å. Fe3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.41–2.57 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Fe3+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.17+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.17+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.17+ and one Fe3+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.17+ and one Fe3+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Mo8O45 by Materials Project

Nd2Mo8O45 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nd2Mo8O45 sheet oriented in the (0, 0, 1) direction. Nd is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.19–3.29 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.31 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.67 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.30 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.40 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom. In the second O site, O is bonded in a 4-coordinate geometry to four Mo atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Nd and one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one O atom. The O–O bond length is 1.35 Å. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.35 Å) O–O bond length. In the eighteenth O site, O is bonded in a water-like geometry to one Nd and one O atom. The O–O bond length is 1.27 Å. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Nd and one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.26 Å. In the twenty-second O site, O is bonded in a single-bond geometry to one O atom. In the twenty-third O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaYb(Mo3S4)4 by Materials Project

YbLa(Mo3S4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.78–3.07 Å. La3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.81–3.07 Å. There are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.60 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.62 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.59 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ 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. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Yb3+ and three Mo+2.17+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(Mo3Se4)2 by Materials Project

Ni(Mo3Se4)2 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 five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.70 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.69 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and a faceface with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.53–2.68 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.56–2.69 Å. Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Ni–Se bond distances ranging from 2.31–2.48 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.33+ and one Ni2+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3AlMo8 by Materials Project

Hf3Mo8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Mo atoms. There are three shorter (3.27 Å) and one longer (3.29 Å) Hf–Hf bond lengths. There are three shorter (3.12 Å) and nine longer (3.14 Å) Hf–Mo bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, twelve Mo, and one Al atom. There are nine shorter (3.13 Å) and three longer (3.17 Å) Hf–Mo bond lengths. The Hf–Al bond length is 3.25 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to one Hf, twelve Mo, and three equivalent Al atoms. There are three shorter (3.09 Å) and nine longer (3.12 Å) Hf–Mo bond lengths. All Hf–Al bond lengths are 3.26 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to four Hf, six Mo, and two equivalent Al atoms to form a mixture of edge, face, and corner-sharing MoHf4Al2Mo6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.66–2.69 Å. Both Mo–Al bond lengths are 3.12 Å. In the second Mo site, Mo is bonded to five Hf, six Mo, and one Al atom to form a mixture of edge, face, and corner-sharing MoHf5AlMo6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.63–2.68 Å. The Mo–Al bond length is 3.09 Å. In the third Mo site, Mo is bonded to three equivalent Hf, six Mo, and three equivalent Al atoms to form MoHf3Al3Mo6 cuboctahedra that share corners with eighteen MoHf4Al2Mo6 cuboctahedra, edges with six equivalent MoHf3Al3Mo6 cuboctahedra, and faces with eighteen MoHf4Al2Mo6 cuboctahedra. All Mo–Al bond lengths are 3.13 Å. In the fourth Mo site, Mo is bonded to six Hf and six Mo atoms to form MoHf6Mo6 cuboctahedra that share corners with eighteen MoHf4Al2Mo6 cuboctahedra, edges with six equivalent MoHf6Mo6 cuboctahedra, and faces with eighteen MoHf4Al2Mo6 cuboctahedra. Al is bonded in a 12-coordinate geometry to four Hf and twelve Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4MnMo8O47 by Materials Project

Na4Mo8MnO43(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two oxygen molecules and one Na4Mo8MnO43 framework. In the Na4Mo8MnO43 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.82 Å. In the second Na site, Na is bonded to seven O atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Na–O bond distances ranging from 2.29–2.86 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.72–2.21 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.40 Å. In the fourth Mo site, Mo is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.64 Å. Mn is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.71 Å) and two longer (1.95 Å) Mn–O bond length. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the third O site, O is bonded in a linear geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom. The O–O bond length is 1.34 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. In the thirteenth O site, O is bonded in a linear geometry to one Mo and one Mn atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Mo atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Na and one Mo atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Mo and one O atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Na atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the twenty-first O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one Na and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Mo8O45 by Materials Project

Sm2Mo8O41(O2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and one Sm2Mo8O41 ribbon oriented in the (1, 0, 0) direction. In the Sm2Mo8O41 ribbon, Sm is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.76 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.33 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.47 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.30 Å. In the fourth Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.59 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sm atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Sm and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Sm and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Mo atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Mo atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Sm and one Mo atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to four Mo atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaYb(Mo3Se4)4 by Materials Project

YbLa(Mo3Se4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.89–3.17 Å. La3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.92–3.17 Å. There are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.78 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.78 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.79 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.81 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.78 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Yb3+ and three Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+ and three Mo+2.17+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Yb3+ 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. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mo3P3O17 by Materials Project

Rb2Mo3P3O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.70 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.29 Å. There are three inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–2.18 Å. In the second Mo+5.67+ site, Mo+5.67+ 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 31°. There are a spread of Mo–O bond distances ranging from 1.73–2.22 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mo–O bond distances ranging from 1.74–2.27 Å. There are three 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 21–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 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 30–46°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. 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 35–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo+5.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo+5.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo+5.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Mo+5.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Mo+5.67+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mo+5.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Mo+5.67+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.67+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mo+5.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo+5.67+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRbMo3P3O17 by Materials Project

CsRbMo3P3O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.56 Å. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.32 Å. There are three inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.18 Å. In the second Mo+5.67+ site, Mo+5.67+ 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 1.73–2.21 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.74–2.30 Å. There are three 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 35–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 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 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 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 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+5.67+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo+5.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Rb1+, one Mo+5.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo+5.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Rb1+, one Mo+5.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Mo+5.67+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+5.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+5.67+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+5.67+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Rb1+, one Mo+5.67+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo+5.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Rb1+, and one Mo+5.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mo3P3O17 by Materials Project

Cs2Mo3P3O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.75 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.36 Å. There are three inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.18 Å. In the second Mo+5.67+ site, Mo+5.67+ 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 31°. There are a spread of Mo–O bond distances ranging from 1.73–2.20 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mo–O bond distances ranging from 1.74–2.30 Å. There are three 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 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 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 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 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 32–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+5.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo+5.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo+5.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+5.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Mo+5.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+5.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one Mo+5.67+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mo+5.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo+5.67+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+5.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+5.67+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mo+5.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo+5.67+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2SiMo by Materials Project

MoMn2Si is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 1-coordinate geometry to one Mo, eight Mn, and six Si atoms. The Mo–Mo bond length is 2.89 Å. There are a spread of Mo–Mn bond distances ranging from 2.47–2.92 Å. There are a spread of Mo–Si bond distances ranging from 2.79–2.85 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, eight Mn, and four equivalent Si atoms. There are two shorter (2.87 Å) and one longer (2.89 Å) Mo–Mo bond lengths. There are a spread of Mo–Mn bond distances ranging from 2.73–2.88 Å. There are two shorter (2.68 Å) and two longer (2.71 Å) Mo–Si bond lengths. In the third Mo site, Mo is bonded in a 1-coordinate geometry to three equivalent Mo, ten Mn, and three Si atoms. There are a spread of Mo–Mn bond distances ranging from 2.62–2.89 Å. There are one shorter (2.68 Å) and two longer (2.69 Å) Mo–Si bond lengths. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Mo, four Mn, and five Si atoms to form distorted MnMn4Si5Mo3 cuboctahedra that share corners with six MnMn6Si2Mo4 cuboctahedra, edges with six equivalent MnMn4Si5Mo3 cuboctahedra, and faces with eleven MnMn4Si2Mo6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.30–2.45 Å. There are a spread of Mn–Si bond distances ranging from 2.45–2.85 Å. In the second Mn site, Mn is bonded to six Mo, four Mn, and two equivalent Si atoms to form distorted MnMn4Si2Mo6 cuboctahedra that share corners with six MnMn6Si2Mo4 cuboctahedra, edges with six equivalent MnMn4Si2Mo6 cuboctahedra, and faces with eleven MnMn4Si5Mo3 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.37–2.52 Å. Both Mn–Si bond lengths are 2.36 Å. In the third Mn site, Mn is bonded to four Mo, six Mn, and two equivalent Si atoms to form MnMn6Si2Mo4 cuboctahedra that share corners with eight MnMn4Si5Mo3 cuboctahedra, edges with two equivalent MnMn6Si2Mo4 cuboctahedra, and faces with fourteen MnMn4Si5Mo3 cuboctahedra. There are two shorter (2.26 Å) and two longer (2.40 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.68 Å. In the fourth Mn site, Mn is bonded to four Mo, six Mn, and two equivalent Si atoms to form MnMn6Si2Mo4 cuboctahedra that share corners with eight MnMn4Si5Mo3 cuboctahedra, edges with two equivalent MnMn6Si2Mo4 cuboctahedra, and faces with fourteen MnMn4Si5Mo3 cuboctahedra. There are one shorter (2.28 Å) and one longer (2.48 Å) Mn–Mn bond lengths. There are one shorter (2.60 Å) and one longer (2.62 Å) Mn–Si bond lengths. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to five Mo, two Mn, and five Si atoms. There are a spread of Mn–Si bond distances ranging from 2.31–2.67 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to five Mo, four Mn, and two equivalent Si atoms. There are one shorter (2.36 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to three Mo and ten Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Mo3P3O17 by Materials Project

Mo3Tl2P3O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the second Mo+5.67+ site, Mo+5.67+ 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 31°. There are a spread of Mo–O bond distances ranging from 1.73–2.24 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mo–O bond distances ranging from 1.74–2.26 Å. There are two 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 3.08–3.48 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.88–3.26 Å. There are three 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 21–51°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. 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 29–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 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 35–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.67+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.67+ and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.67+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.67+, two Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.67+, one Tl1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.67+ and two equivalent Tl1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.67+, two Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.67+, one Tl1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.67+, one Tl1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.67+, one Tl1+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.67+, two Tl1+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.67+ and one Tl1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3GeMo8 by Materials Project

Zr3Mo8Ge is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo atoms. There are a spread of Zr–Mo bond distances ranging from 3.14–3.16 Å. In the second Zr site, Zr is bonded in a 9-coordinate geometry to twelve Mo and one Ge atom. There are a spread of Zr–Mo bond distances ranging from 3.13–3.20 Å. The Zr–Ge bond length is 3.22 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo and three equivalent Ge atoms. There are a spread of Zr–Mo bond distances ranging from 3.07–3.14 Å. All Zr–Ge bond lengths are 3.26 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to four Zr, six Mo, and two equivalent Ge atoms to form a mixture of corner, edge, and face-sharing MoZr4Ge2Mo6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.66–2.70 Å. Both Mo–Ge bond lengths are 3.12 Å. In the second Mo site, Mo is bonded to five Zr, six Mo, and one Ge atom to form a mixture of corner, edge, and face-sharing MoZr5GeMo6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.63–2.69 Å. The Mo–Ge bond length is 3.09 Å. In the third Mo site, Mo is bonded to three equivalent Zr, six Mo, and three equivalent Ge atoms to form MoZr3Ge3Mo6 cuboctahedra that share corners with eighteen MoZr4Ge2Mo6 cuboctahedra, edges with six equivalent MoZr3Ge3Mo6 cuboctahedra, and faces with eighteen MoZr4Ge2Mo6 cuboctahedra. All Mo–Ge bond lengths are 3.14 Å. In the fourth Mo site, Mo is bonded to six Zr and six Mo atoms to form MoZr6Mo6 cuboctahedra that share corners with eighteen MoZr3Ge3Mo6 cuboctahedra, edges with six equivalent MoZr6Mo6 cuboctahedra, and faces with eighteen MoZr4Ge2Mo6 cuboctahedra. Ge is bonded in a 4-coordinate geometry to four Zr and twelve Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(Te4Mo3)2 by Materials Project

Ni(Mo3Te4)2 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 five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, corners with two equivalent NiTe4 tetrahedra, and edges with five MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.90 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, corners with two equivalent NiTe4 tetrahedra, and edges with five MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.91 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form distorted MoTe5 square pyramids that share corners with four MoTe5 square pyramids, a cornercorner with one NiTe4 tetrahedra, edges with five MoTe5 square pyramids, and a faceface with one NiTe4 tetrahedra. There are a spread of Mo–Te bond distances ranging from 2.73–2.97 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, corners with two equivalent NiTe4 tetrahedra, and edges with five MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.90 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, a cornercorner with one NiTe4 tetrahedra, edges with five MoTe5 square pyramids, and an edgeedge with one NiTe4 tetrahedra. There are a spread of Mo–Te bond distances ranging from 2.77–2.88 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, edges with five MoTe5 square pyramids, and an edgeedge with one NiTe4 tetrahedra. There are a spread of Mo–Te bond distances ranging from 2.77–2.87 Å. Ni2+ is bonded to four Te2- atoms to form NiTe4 tetrahedra that share corners with eight MoTe5 square pyramids, edges with two MoTe5 square pyramids, and a faceface with one MoTe5 square pyramid. There are a spread of Ni–Te bond distances ranging from 2.46–2.62 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to three Mo+2.33+ and one Ni2+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.33+ atoms. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.33+ atoms. In the seventh Te2- site, Te2- is bonded in a 1-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗