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DOE OSTI2020

Materials Data on Zn2TeMoO7 by Materials Project

Zn2TeMoO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and a cornercorner with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent MoO4 tetrahedra and corners with three equivalent ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.21 Å. Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Zn2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Mo(HO2)4 by Materials Project

MoCu3(HO2)4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with seven CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent MoO4 tetrahedra and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.36 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MoO4 tetrahedra and edges with four equivalent CuO6 octahedra. There are four shorter (2.02 Å) and two longer (2.38 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.03 Å) and two longer (2.41 Å) Cu–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mo6+ and three Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MoO6 by Materials Project

Na2MoO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share a cornercorner with one NaO6 octahedra, corners with three equivalent MoO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 90°. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO5 square pyramid, corners with four equivalent MoO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with two equivalent NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.30–2.88 Å. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with three equivalent NaO5 square pyramids. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Na and one Mo atom to form distorted edge-sharing ONa3Mo trigonal pyramids. In the second O site, O is bonded in an L-shaped geometry to two Na atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Mo atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCo2(MoO5)2 by Materials Project

NaCo2(MoO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with six equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are four shorter (2.45 Å) and two longer (2.77 Å) Na–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Mo–O bond distances ranging from 1.73–1.89 Å. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.82 Å) and four longer (2.10 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Co+3.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+3.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mo6+ and two equivalent Co+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCo2(MoO5)2 by Materials Project

KCo2(MoO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with six equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are four shorter (2.79 Å) and two longer (3.03 Å) K–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent KO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are a spread of Mo–O bond distances ranging from 1.74–1.86 Å. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Co–O bond distances ranging from 1.79–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mo6+, and one Co+3.50+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Co+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3MoO4 by Materials Project

Na3MoO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.38 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and corners with eight equivalent NaO4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.35 Å) Na–O bond lengths. Mo5+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with twelve NaO4 tetrahedra. There is one shorter (1.87 Å) and three longer (1.88 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Mo5+ atom to form distorted corner-sharing ONa3Mo tetrahedra. In the second O2- site, O2- is bonded to three Na1+ and one Mo5+ atom to form corner-sharing ONa3Mo tetrahedra. In the third O2- site, O2- is bonded to three Na1+ and one Mo5+ atom to form corner-sharing ONa3Mo tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFe2(MoO5)2 by Materials Project

KFe2(MoO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded to six O atoms to form distorted KO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.72 Å) and two longer (3.01 Å) K–O bond lengths. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three equivalent KO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–72°. There are a spread of Mo–O bond distances ranging from 1.74–1.88 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.86–2.15 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to one K, one Mo, and one Fe atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Mo and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Mo2O9 by Materials Project

Cu3Mo2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.89 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.54 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three MoO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.40 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form distorted edge-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3MoO4F by Materials Project

Na3MoO4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form distorted NaO4F2 octahedra that share corners with two equivalent NaO4F2 octahedra, corners with four equivalent NaO4F2 pentagonal pyramids, corners with four equivalent MoO4 tetrahedra, and faces with four equivalent NaO4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Na–O bond distances ranging from 2.42–2.60 Å. There are one shorter (2.26 Å) and one longer (2.44 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form distorted NaO4F2 pentagonal pyramids that share corners with two equivalent NaO4F2 octahedra, corners with three equivalent NaO4F2 pentagonal pyramids, corners with four equivalent MoO4 tetrahedra, edges with two equivalent NaO4F2 pentagonal pyramids, faces with two equivalent NaO4F2 octahedra, and a faceface with one NaO4F2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 71–76°. There are a spread of Na–O bond distances ranging from 2.38–2.72 Å. There are one shorter (2.31 Å) and one longer (2.37 Å) Na–F bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent NaO4F2 octahedra and corners with eight equivalent NaO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form ONa3Mo tetrahedra that share corners with six equivalent FNa6 octahedra. The corner-sharing octahedra tilt angles range from 11–64°. F1- is bonded to six Na1+ atoms to form FNa6 octahedra that share corners with six equivalent ONa3Mo tetrahedra and faces with two equivalent FNa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta12MoO33 by Materials Project

Ta12MoO33 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four TaO6 octahedra, a cornercorner with one MoO4 tetrahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–31°. There are a spread of Ta–O bond distances ranging from 1.85–2.25 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four TaO6 octahedra, a cornercorner with one MoO4 tetrahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–30°. There are a spread of Ta–O bond distances ranging from 1.85–2.27 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ta–O bond distances ranging from 1.92–2.11 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Ta–O bond distances ranging from 1.84–2.31 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Ta–O bond distances ranging from 1.81–2.34 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of Ta–O bond distances ranging from 1.85–2.28 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZn2(MoO5)2 by Materials Project

NaZn2(MoO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with four equivalent ZnO6 octahedra and corners with six equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are four shorter (2.50 Å) and two longer (2.58 Å) Na–O bond lengths. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Mo–O bond distances ranging from 1.74–1.86 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent MoO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Zn–O bond distances ranging from 2.06–2.14 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the second O site, O is bonded in a trigonal planar geometry to one Na, one Mo, and one Zn atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Mo and two equivalent Zn atoms. In the fourth O site, O is bonded in a water-like geometry to two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3Te(MoO7)6 by Materials Project

(CoO6)3Te(MoO4)6 is T-50 Boron-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen cobalt;hexahydrate molecules and six Te(MoO4)6 clusters. In each Te(MoO4)6 cluster, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. Te is bonded in an octahedral geometry to six equivalent O atoms. All Te–O bond lengths are 1.95 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mo and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi26Mo10O69 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MoO4 by Materials Project

Na2MoO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent MoO4 tetrahedra and edges with six equivalent NaO6 octahedra. All Na–O bond lengths are 2.43 Å. Mo6+ is bonded to four equivalent O2- atoms to form MoO4 tetrahedra that share corners with twelve equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Mo–O bond lengths are 1.80 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2MoO4 by Materials Project

Tl2MoO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.54–2.97 Å. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.44 Å. In the third Tl1+ site, Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.79–3.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and three Tl1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and three Tl1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and three Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and three Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UMoO6 by Materials Project

UO2MoO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids and corners with four equivalent MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.51 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one U6+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2MoO4 by Materials Project

Ag2MoO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo6+ is bonded to four equivalent O2- atoms to form MoO4 tetrahedra that share corners with twelve equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Mo–O bond lengths are 1.81 Å. Ag1+ is bonded to six equivalent O2- atoms to form AgO6 octahedra that share corners with six equivalent MoO4 tetrahedra and edges with six equivalent AgO6 octahedra. All Ag–O bond lengths are 2.51 Å. O2- is bonded in a 4-coordinate geometry to one Mo6+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Fe2Mo5O16 by Materials Project

Na3Fe2Mo5O16 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are one shorter (2.20 Å) and three longer (2.49 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.60 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are one shorter (2.27 Å) and three longer (2.49 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.62 Å. There are three inequivalent Mo+4.60+ sites. In the first Mo+4.60+ site, Mo+4.60+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There is one shorter (1.76 Å) and three longer (1.82 Å) Mo–O bond length. In the second Mo+4.60+ site, Mo+4.60+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four FeO6 octahedra and edges with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mo–O bond distances ranging from 2.02–2.13 Å. In the third Mo+4.60+ site, Mo+4.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.49 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO6 octahedra and corners with three equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.16 Å) and three longer (2.21 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.04 Å) and three longer (2.15 Å) Fe–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Mo+4.60+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.60+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Na1+ and one Mo+4.60+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo+4.60+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo+4.60+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Mo+4.60+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded to one Na1+, two equivalent Mo+4.60+, and one Fe3+ atom to form a mixture of distorted corner and edge-sharing ONaFeMo2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a linear geometry to one Na1+ and one Mo+4.60+ atom.

36 MATERIALS SCIENCE↗