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DOE OSTI2020

Materials Data on Zn4(MoO4)3 by Materials Project

Zn4(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–63°. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the second Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with five ZnO6 octahedra and corners with three equivalent ZnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Mo–O bond distances ranging from 1.84–1.92 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with two equivalent ZnO6 octahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent ZnO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Zn–O bond distances ranging from 2.14–2.19 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one ZnO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Zn–O bond distances ranging from 2.01–2.32 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.14 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.33+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.33+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5In(MoO4)4 by Materials Project

K5In(MoO4)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.93–3.38 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.22 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.23 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.44 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.21 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.17–2.22 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one In3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one In3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one In3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one In3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one In3+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one In3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2LiFe(MoO4)3 by Materials Project

Rb2LiFe(MoO4)3 crystallizes in the orthorhombic Pnma 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 nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.48 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.46 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MoO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.96 Å) Li–O bond length. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Mo6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to three Rb1+, one Li1+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Mo6+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Hf2(MoO4)7 by Materials Project

Sm2Hf2(MoO4)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.51 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.05–2.11 Å. There are four 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 HfO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 17–36°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.76 Å) and two longer (1.83 Å) Mo–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Zn2(MoO4)3 by Materials Project

Li2Zn2(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent ZnO6 octahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.16–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. 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 LiO6 octahedra, corners with three equivalent ZnO6 octahedra, and corners with three equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–61°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Zn–O bond distances ranging from 2.02–2.26 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Zn2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LiIn(MoO4)3 by Materials Project

LiK2In(MoO4)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.25 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.01 Å. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five MoO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.30 Å. There are three 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 InO6 octahedra and corners with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent InO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one LiO5 square pyramid. There are a spread of In–O bond distances ranging from 2.16–2.20 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one In3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Li1+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one In3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ni2(MoO4)3 by Materials Project

Li2Ni2(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent NiO6 octahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.12–2.40 Å. 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 LiO6 octahedra, corners with three equivalent NiO6 octahedra, and corners with three equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–59°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–63°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ni–O bond distances ranging from 2.03–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Ni2+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Ni2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Hf2(MoO4)7 by Materials Project

Y2Hf2(MoO4)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.47 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.05–2.10 Å. There are four 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 HfO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 17–37°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.77 Å) and two longer (1.83 Å) Mo–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co4(MoO4)3 by Materials Project

Co4(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–66°. There are a spread of Mo–O bond distances ranging from 1.83–1.90 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra and corners with three equivalent CoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of Mo–O bond distances ranging from 1.80–1.85 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two equivalent CoO6 octahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent CoO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Co–O bond distances ranging from 2.09–2.21 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Co–O bond distances ranging from 2.06–2.13 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.33+ and two Co2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.33+ and two equivalent Co2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+ and two equivalent Co2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+ and two equivalent Co2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Co2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5HfFe(MoO4)6 by Materials Project

Rb5FeHf(MoO4)6 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.48 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.38 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (3.08 Å) and three longer (3.28 Å) Rb–O bond lengths. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.09 Å) Hf–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra and a cornercorner with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra and a cornercorner with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Fe–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Hf4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Sc(MoO4)3 by Materials Project

K3Sc(MoO4)3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.02 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.29 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.25 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. There are three 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 ScO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu3(MoO4)4 by Materials Project

K2Cu3(MoO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.29 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one KO6 octahedra. There are a spread of K–O bond distances ranging from 2.72–3.04 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.82 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one KO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mo–O bond distances ranging from 1.75–1.94 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Mo–O bond distances ranging from 1.75–1.91 Å. There are three inequivalent Cu2+ sites. In the first 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 1.92–2.62 Å. In the second 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 1.95–2.45 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 1.95–2.74 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo6+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo6+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo6+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mo6+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo6+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mo6+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two Cu2+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Mo6+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCu2(MoO4)2 by Materials Project

MgCu2(MoO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.10–2.29 Å. 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 three equivalent MgO6 octahedra and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Mo–O bond distances ranging from 1.79–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.24 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Mo6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mo6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mo6+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Mo6+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mo6+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mo6+ and two Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3(MoO4)3 by Materials Project

Li2Fe3(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.54 Å. There are two inequivalent Mo+4.67+ sites. In the first Mo+4.67+ site, Mo+4.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–67°. There are a spread of Mo–O bond distances ranging from 1.82–1.87 Å. In the second Mo+4.67+ site, Mo+4.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–68°. There are a spread of Mo–O bond distances ranging from 1.84–1.93 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 2.12–2.21 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+4.67+ and two equivalent Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mo+4.67+, and one Fe+2.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+4.67+ and two equivalent Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+4.67+ and two equivalent Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, one Mo+4.67+, and two equivalent Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+4.67+ and two equivalent Fe+2.67+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Mo+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Mn(MoO4)3 by Materials Project

Rb4Mn(MoO4)3 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.39 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.44 Å. In the third Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are three shorter (2.90 Å) and three longer (3.31 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.93 Å) and three longer (3.22 Å) Rb–O bond lengths. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid. There is three shorter (1.79 Å) and one longer (1.82 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent MnO5 trigonal bipyramids. There is one shorter (1.76 Å) and three longer (1.82 Å) Mo–O bond length. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five MoO4 tetrahedra. There are two shorter (2.05 Å) and three longer (2.20 Å) Mn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mo6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Zr(MoO4)3 by Materials Project

Rb2Zr(MoO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.50 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.14–3.53 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.12 Å. There are three 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 ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–41°. There is two shorter (1.75 Å) and two longer (1.85 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Zr4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Zr4+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Zr4+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Zr4+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Zr4+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Zn3(MoO4)4 by Materials Project

Rb3Zn3(MoO4)4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight equivalent RbO12 cuboctahedra, edges with four equivalent MoO4 tetrahedra, and edges with four equivalent ZnO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.11–3.41 Å. Mo+5.75+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent RbO12 cuboctahedra, corners with three equivalent ZnO4 tetrahedra, and edges with three equivalent RbO12 cuboctahedra. There is one shorter (1.76 Å) and three longer (1.84 Å) Mo–O bond length. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four equivalent RbO12 cuboctahedra. All Zn–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one Mo+5.75+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Mo+5.75+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCr(MoO4)2 by Materials Project

KCr(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with four equivalent MoO4 tetrahedra, edges with two equivalent KO8 hexagonal bipyramids, edges with two equivalent CrO6 octahedra, and edges with two equivalent MoO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.79–3.07 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with three equivalent CrO6 octahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MoO4 tetrahedra and edges with two equivalent KO8 hexagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo6+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mo6+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗