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DOE OSTI2020

Materials Data on Mo8P6O49 by Materials Project

(Mo4P3O20)4(O2)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, one water molecule, and one Mo4P3O20 framework. In the Mo4P3O20 framework, there are four inequivalent Mo sites. In the first Mo site, Mo is bonded to five O atoms to form distorted MoO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.68–1.97 Å. In the second Mo site, Mo is bonded to five O atoms to form distorted MoO5 trigonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.12 Å. In the third Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with two PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–1.97 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 1.72–2.27 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MoO4 tetrahedra and corners with two MoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MoO4 tetrahedra and corners with two MoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fifth O site, O is bonded in a water-like geometry to two equivalent Mo atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one P 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 single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one P atom. 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 bent 150 degrees geometry to one Mo and one P atom. 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 P atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the nineteenth O site, O is bonded in a single-bond geometry to one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4Mo(OF4)5 by Materials Project

MoTe4(OF4)5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two MoTe4(OF4)5 clusters. Mo6+ is bonded to five O2- atoms to form distorted MoO5 square pyramids that share corners with four TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of Mo–O bond distances ranging from 1.68–1.98 Å. There are four inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one MoO5 square pyramid. The Te–O bond length is 1.92 Å. There is four shorter (1.87 Å) and one longer (1.88 Å) Te–F bond length. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one MoO5 square pyramid. The Te–O bond length is 1.90 Å. All Te–F bond lengths are 1.87 Å. In the third Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one MoO5 square pyramid. The Te–O bond length is 1.91 Å. There is four shorter (1.87 Å) and one longer (1.88 Å) Te–F bond length. In the fourth Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one MoO5 square pyramid. The Te–O bond length is 1.88 Å. There is four shorter (1.87 Å) and one longer (1.92 Å) Te–F bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Te6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Te6+ atom. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgMo3P3O16 by Materials Project

Mo3AgP3O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ 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 1.70–2.27 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Mo–O bond distances ranging from 1.70–2.05 Å. In the third Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one MoO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.71–2.33 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.73 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 three MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of P–O bond distances ranging from 1.54–1.58 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 19–50°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two equivalent MoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.33+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.33+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+, one Ag1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.33+, one Ag1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.33+, one Ag1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.33+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.33+, one Ag1+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.33+, one Ag1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ni4Mo4(HO4)5 by Materials Project

Na2Mo4Ni4(HO4)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.55 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share a cornercorner with one NiO4 trigonal pyramid, an edgeedge with one NiO6 octahedra, and an edgeedge with one NiO4 trigonal pyramid. There are a spread of Mo–O bond distances ranging from 1.77–2.24 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.84–2.37 Å. There are three inequivalent Ni+2.25+ sites. In the first Ni+2.25+ site, Ni+2.25+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO4 trigonal pyramids and edges with two equivalent MoO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.01–2.21 Å. In the second Ni+2.25+ site, Ni+2.25+ is bonded to four O2- atoms to form distorted NiO4 trigonal pyramids that share a cornercorner with one NiO6 octahedra, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ni–O bond distances ranging from 1.96–2.01 Å. In the third Ni+2.25+ site, Ni+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.91 Å) and two longer (2.17 Å) Ni–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ni+2.25+, one H1+, and one O2- atom. The O–O bond length is 1.44 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Ni+2.25+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo6+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.25+ and two H1+ atoms. In the fifth O2- site, O2- is bonded to two Mo6+ and two Ni+2.25+ atoms to form a mixture of distorted corner and edge-sharing ONi2Mo2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mo6+, and one O2- atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Mo6+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo6+, and one H1+ atom. In the ninth O2- site, O2- is bonded to two Mo6+ and two Ni+2.25+ atoms to form a mixture of distorted corner and edge-sharing ONi2Mo2 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mo6+, and one Ni+2.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMoO3 by Materials Project

YMoO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.56 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent MoO5 trigonal bipyramids and edges with three equivalent MoO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.43 Å. Mo3+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent MoO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Mo–O bond distances ranging from 2.12–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Mo3+ atoms to form distorted OYMo3 trigonal pyramids that share corners with nine OYMo3 tetrahedra, corners with three equivalent OYMo3 trigonal pyramids, and edges with three equivalent OY3Mo tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Mo3+ atoms to form OYMo3 tetrahedra that share corners with six equivalent OY3Mo tetrahedra, corners with six equivalent OYMo3 trigonal pyramids, and edges with three equivalent OY3Mo tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Mo3+ atom to form OY3Mo tetrahedra that share corners with ten OY3Mo tetrahedra, corners with four equivalent OYMo3 trigonal pyramids, and edges with four OYMo3 tetrahedra. In the fourth O2- site, O2- is bonded to three Y3+ and one Mo3+ atom to form OY3Mo tetrahedra that share corners with twelve OYMo3 tetrahedra, edges with three equivalent OY3Mo tetrahedra, and edges with two equivalent OYMo3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4Mo4O11 by Materials Project

Gd4Mo4O11 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share edges with two equivalent GdO7 pentagonal bipyramids and edges with two equivalent MoO5 square pyramids. There are a spread of Gd–O bond distances ranging from 2.30–2.50 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share edges with three GdO7 pentagonal bipyramids and edges with two equivalent MoO5 square pyramids. There are a spread of Gd–O bond distances ranging from 2.31–2.44 Å. In the third Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.65 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.73 Å. There are three inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to five O2- atoms to form MoO5 square pyramids that share edges with two GdO7 pentagonal bipyramids and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.13 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.12 Å) Mo–O bond lengths. In the third Mo+2.50+ site, Mo+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Mo+2.50+ atom to form distorted OGd3Mo tetrahedra that share corners with seven OGd3Mo tetrahedra, corners with two equivalent OGd3Mo2 trigonal bipyramids, corners with three OGdMo3 trigonal pyramids, edges with two OGd3Mo tetrahedra, and an edgeedge with one OGd3Mo2 trigonal bipyramid. In the second O2- site, O2- is bonded to one Gd3+ and three Mo+2.50+ atoms to form OGdMo3 trigonal pyramids that share corners with six OGd3Mo tetrahedra, a cornercorner with one OGdMo3 trigonal pyramid, edges with two equivalent OGd3Mo2 trigonal bipyramids, and an edgeedge with one OGdMo3 trigonal pyramid. In the third O2- site, O2- is bonded to one Gd3+ and three Mo+2.50+ atoms to form OGdMo3 trigonal pyramids that share corners with six OGd3Mo tetrahedra, a cornercorner with one OGdMo3 trigonal pyramid, edges with two equivalent OGd3Mo2 trigonal bipyramids, and an edgeedge with one OGdMo3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Gd3+ and two Mo+2.50+ atoms to form distorted OGd3Mo2 trigonal bipyramids that share corners with eight OGd3Mo tetrahedra, edges with two OGd3Mo tetrahedra, an edgeedge with one OGd3Mo2 trigonal bipyramid, edges with two OGdMo3 trigonal pyramids, and a faceface with one OGd3Mo2 trigonal bipyramid. In the fifth O2- site, O2- is bonded to four Gd3+ atoms to form distorted OGd4 tetrahedra that share corners with eight OGd3Mo tetrahedra, corners with four equivalent OGd3Mo2 trigonal bipyramids, corners with two equivalent OGdMo3 trigonal pyramids, and edges with four OGd4 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Gd3+ and three Mo+2.50+ atoms. In the seventh O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd3Mo tetrahedra, corners with four equivalent OGd3Mo2 trigonal bipyramids, corners with two OGdMo3 trigonal pyramids, edges with four OGd4 tetrahedra, and an edgeedge with one OGd3Mo2 trigonal bipyramid. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Gd3+ and three Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMo3(PO7)2 by Materials Project

RbMo3(PO7)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.51 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 three PO4 tetrahedra and a cornercorner with one MoO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.71–2.34 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mo–O bond distances ranging from 1.73–2.05 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.37 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.54 Å) and three 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 a cornercorner with one MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear 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+ and one P5+ 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 distorted single-bond geometry to two Mo+5.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo+5.67+ atom. In the seventh 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 eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two Mo+5.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Mo+5.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Mo+5.67+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.67+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMo3(PO7)2 by Materials Project

NaMo3(PO7)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.63–2.95 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 three PO4 tetrahedra and a cornercorner with one MoO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.71–2.35 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mo–O bond distances ranging from 1.73–2.04 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.37 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There is one shorter (1.53 Å) and three 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 a cornercorner with one MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. All P–O bond lengths are 1.54 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear 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+ and one P5+ 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 distorted single-bond geometry to two Mo+5.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Mo+5.67+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mo+5.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo+5.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo+5.67+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mo+5.67+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNpMoO6 by Materials Project

CsNpMoO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.65 Å. Np5+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with two equivalent NpO7 pentagonal bipyramids, corners with two equivalent MoO5 trigonal bipyramids, an edgeedge with one NpO7 pentagonal bipyramid, and edges with two equivalent MoO5 trigonal bipyramids. There are a spread of Np–O bond distances ranging from 1.82–2.43 Å. Mo6+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with two equivalent NpO7 pentagonal bipyramids, edges with two equivalent NpO7 pentagonal bipyramids, and an edgeedge with one MoO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.75–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Np5+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Np5+, and two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Np5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Np5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Np5+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Mo7O20 by Materials Project

Ca8Mo7O20 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.76 Å. There are three inequivalent Mo+3.43+ sites. In the first Mo+3.43+ site, Mo+3.43+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with four MoO5 square pyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mo–O bond distances ranging from 1.97–2.13 Å. In the second Mo+3.43+ site, Mo+3.43+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with four equivalent MoO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.04 Å) and one longer (2.07 Å) Mo–O bond lengths. In the third Mo+3.43+ site, Mo+3.43+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. There are two shorter (2.10 Å) and four longer (2.16 Å) Mo–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two Mo+3.43+ atoms. In the second O2- site, O2- is bonded to four equivalent Ca2+ atoms to form OCa4 tetrahedra that share corners with four equivalent OCa4Mo2 octahedra and corners with four equivalent OCa2Mo2 trigonal pyramids. The corner-sharing octahedral tilt angles are 48°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two Mo+3.43+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ca2+ and two Mo+3.43+ atoms to form OCa4Mo2 octahedra that share a cornercorner with one OCa4Mo2 octahedra, corners with four equivalent OCa4 tetrahedra, and corners with four equivalent OCa2Mo2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mo+3.43+ atoms to form OCa2Mo2 trigonal pyramids that share corners with two equivalent OCa4Mo2 octahedra, corners with two equivalent OCa4 tetrahedra, and corners with two equivalent OCa2Mo2 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3(PO4)4 by Materials Project

Mo3(PO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.97–2.09 Å. In the second Mo4+ site, Mo4+ 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 2.01–2.19 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two equivalent MoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and corners with three equivalent MoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mo4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2P4O15 by Materials Project

Mo2P4O15 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.18 Å. In the second Mo5+ site, Mo5+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.10 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 two equivalent MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–48°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO5 trigonal bipyramids and an edgeedge with one MoO6 octahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.60–1.71 Å. In the fourth P5+ site, P5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.66–1.71 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one O2- atom. The O–O bond length is 1.25 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Mo5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlMoO3 by Materials Project

MoAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo3+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent MoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are three shorter (1.88 Å) and two longer (2.21 Å) Mo–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent MoO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mo3+ atoms. In the second O2- site, O2- is bonded to one Mo3+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing OAl3Mo tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMoO3 by Materials Project

YMoO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent MoO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.33 Å. Mo3+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent MoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are three shorter (2.10 Å) and two longer (2.14 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mo3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Mo3+ atom to form a mixture of corner and edge-sharing OY3Mo tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mo8O13 by Materials Project

K2Mo8O13 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. All K–O bond lengths are 3.15 Å. There are four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mo–O bond distances ranging from 2.06–2.30 Å. In the second Mo3+ site, Mo3+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two equivalent MoO6 octahedra and edges with two equivalent MoO5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.06 Å) and four longer (2.16 Å) Mo–O bond lengths. In the third Mo3+ site, Mo3+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.10 Å) Mo–O bond lengths. In the fourth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two equivalent MoO5 square pyramids, and edges with seven MoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mo–O bond distances ranging from 2.06–2.37 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mo3+ atoms to form edge-sharing OMo6 octahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mo3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mo3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Mo3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPO5 by Materials Project

MoOPO4 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one MoOPO4 sheet oriented in the (0, 0, 1) direction. Mo5+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra. There is one shorter (1.70 Å) and four longer (2.01 Å) Mo–O bond length. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent MoO5 trigonal bipyramids. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrFeMoO5 by Materials Project

SrMoFeO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.77 Å. Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with five equivalent FeO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.83–1.95 Å. Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five equivalent MoO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mo6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mo6+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mo6+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mo6+, and one Fe2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Mo6+, and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2H3(CO2)4 by Materials Project

Mo2H3(CO2)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four Mo2H3(CO2)4 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted edge-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 2.19–2.50 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted edge-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 2.19–2.52 Å. There are four inequivalent C+0.25+ sites. In the first C+0.25+ site, C+0.25+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+0.25+ site, C+0.25+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.28 Å. In the third C+0.25+ site, C+0.25+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the fourth C+0.25+ site, C+0.25+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ and one C+0.25+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ and one C+0.25+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom.

36 MATERIALS SCIENCE↗