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DOE OSTI2020

Materials Data on K5HfIn(MoO4)6 by Materials Project

K5HfIn(MoO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.24 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.26 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.27 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.23 Å. In the fifth 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 2.82–3.15 Å. In the sixth K1+ site, K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.18 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.11 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.11 Å) Hf–O bond lengths. 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 HfO6 octahedra and a cornercorner with one InO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Mo–O bond distances ranging from 1.75–1.88 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 InO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.18 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.18 Å) In–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Hf4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Mo6+, and one In3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Mo6+, and one In3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Hf4+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one In3+ 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 Mo6+ and one In3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ 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 distorted single-bond geometry to two K1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCu3Ag(MoO4)4 by Materials Project

KAgCu3(MoO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one KO6 octahedra, and an edgeedge with one CuO6 octahedra. There are a spread of K–O bond distances ranging from 2.71–2.92 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Mo–O bond distances ranging from 1.75–1.93 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one KO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 14–75°. There are a spread of Mo–O bond distances ranging from 1.75–1.94 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.81 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one KO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.67 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.57 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 1.91–2.58 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 one K1+, one Mo6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one Ag1+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mo6+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu2+ atoms. 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 distorted trigonal planar geometry to one Mo6+, one Ag1+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+, one Ag1+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Ag1+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Ag1+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Ag1+, and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mo6+, and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mo6+, and one Cu2+ atom. In the sixteenth 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 Cs3Li2Fe(MoO4)4 by Materials Project

Cs3Li2Fe(MoO4)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight CsO12 cuboctahedra, edges with two equivalent LiO4 tetrahedra, edges with two equivalent FeO4 tetrahedra, and edges with four equivalent MoO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.33–3.54 Å. In the second Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight equivalent CsO12 cuboctahedra, edges with four equivalent LiO4 tetrahedra, and edges with four equivalent MoO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.40–3.45 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four CsO12 cuboctahedra. All Li–O bond lengths are 1.99 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CsO12 cuboctahedra, a cornercorner with one FeO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and edges with three CsO12 cuboctahedra. There are a spread of Mo–O bond distances ranging from 1.76–1.89 Å. Fe3+ is bonded to four equivalent O2- atoms to form FeO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four equivalent CsO12 cuboctahedra. All Fe–O bond lengths are 1.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Mo6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Li1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfTl2Fe2(MoO4)6 by Materials Project

HfFe2Tl2(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent TlO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are four shorter (2.05 Å) and two longer (2.09 Å) Hf–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 HfO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 7–68°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 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, corners with two FeO6 octahedra, and corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 6–70°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 5–69°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 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 two equivalent TlO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TlO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share a cornercorner with one HfO6 octahedra, corners with two FeO6 octahedra, and corners with six MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Tl–O bond distances ranging from 3.06–3.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Mo6+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Fe3+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Fe3+, and one Tl1+ 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 linear geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one Tl1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsFe5(MoO4)7 by Materials Project

CsFe5(MoO4)7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.55 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 four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–62°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the second Mo6+ site, Mo6+ 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 7–53°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–40°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–55°. There are a spread of Mo–O bond distances ranging from 1.73–1.88 Å. There are three inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. In the second Fe+2.60+ site, Fe+2.60+ 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 2.00–2.07 Å. In the third Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.20 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mo6+, and one Fe+2.60+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe+2.60+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Fe+2.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe+2.60+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe+2.60+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe+2.60+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Fe+2.60+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Mo6+, and one Fe+2.60+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one Fe+2.60+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe+2.60+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two Fe+2.60+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe+2.60+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe+2.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Li2Ga(MoO4)4 by Materials Project

Rb3Li2Ga(MoO4)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight RbO12 cuboctahedra, edges with two equivalent LiO4 tetrahedra, edges with two equivalent GaO4 tetrahedra, and edges with four equivalent MoO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.26–3.51 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight equivalent RbO12 cuboctahedra, edges with four equivalent LiO4 tetrahedra, and edges with four equivalent MoO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.34–3.40 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four RbO12 cuboctahedra. All Li–O bond lengths are 1.95 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three RbO12 cuboctahedra, a cornercorner with one GaO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and edges with three RbO12 cuboctahedra. There are a spread of Mo–O bond distances ranging from 1.75–1.88 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four equivalent RbO12 cuboctahedra. All Ga–O bond lengths are 1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Mo6+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+, one Li1+, and one Mo6+ atom. In the fourth 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 Cs3Li2Al(MoO4)4 by Materials Project

Cs3Li2Al(MoO4)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form distorted CsO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight CsO12 cuboctahedra, edges with two equivalent LiO4 tetrahedra, edges with two equivalent AlO4 tetrahedra, and edges with four equivalent MoO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.35–3.54 Å. In the second Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight equivalent CsO12 cuboctahedra, edges with four equivalent LiO4 tetrahedra, and edges with four equivalent MoO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.38–3.49 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four CsO12 cuboctahedra. There is two shorter (1.96 Å) and two longer (1.97 Å) Li–O bond length. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CsO12 cuboctahedra, a cornercorner with one AlO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and edges with three CsO12 cuboctahedra. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four equivalent CsO12 cuboctahedra. All Al–O bond lengths are 1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Mo6+, and one Al3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Li1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mg4(MoO4)6 by Materials Project

Na3Mg4(MoO4)6 crystallizes in the triclinic P-1 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 NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with five MoO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.24–2.36 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with six MoO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.40–2.78 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mg–O bond distances ranging from 2.03–2.15 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three MgO6 octahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–70°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the second Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with five MgO6 octahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. In the third Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four MgO6 octahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one Mo atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a linear geometry to one Mg and one Mo atom. In the fifth O site, O is bonded in a linear geometry to one Mg and one Mo atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one Mo atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one Mo atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Mg, and one Mo atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Mo atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one Mo atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one Mo atom. In the twelfth O site, O is bonded in a trigonal planar geometry to one Na, one Mg, and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaIn(MoO4)2 by Materials Project

NaIn(MoO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.60 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 InO6 octahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of Mo–O bond distances ranging from 1.73–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 5–49°. There are a spread of Mo–O bond distances ranging from 1.73–1.84 Å. There are two inequivalent In3+ sites. In the first In3+ site, 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 2.15–2.22 Å. In the second In3+ site, 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 2.16–2.20 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one In3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one In3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one In3+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one In3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one In3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mo6+, and one In3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMgIn(MoO4)3 by Materials Project

KMgIn(MoO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.88 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.14 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 MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There is two shorter (1.78 Å) and two longer (1.80 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There is two shorter (1.77 Å) and two longer (1.82 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There is two shorter (1.77 Å) and two longer (1.82 Å) Mo–O bond length. 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 2.15–2.17 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mg2+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Fe4(MoO4)6 by Materials Project

Fe4Zn3(MoO4)6 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 four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 22–67°. There is one shorter (1.78 Å) and three longer (1.91 Å) Mo–O bond length. 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 FeO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the third Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.06–2.20 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.04–2.30 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.10 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.15 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+, one Fe+2.50+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.33+ and one Fe+2.50+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.33+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.33+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.33+, one Fe+2.50+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+ and two equivalent Fe+2.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+, one Fe+2.50+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+, one Fe+2.50+, and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+, one Fe+2.50+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Fe+2.50+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.33+ and one Fe+2.50+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.33+ and one Fe+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Co(MoO4)3 by Materials Project

K4Co(MoO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with two equivalent KO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of K–O bond distances ranging from 2.75–2.96 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.89 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 2.75–3.42 Å. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share a cornercorner with one KO6 octahedra, corners with six MoO4 tetrahedra, and an edgeedge with one KO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of K–O bond distances ranging from 2.67–2.84 Å. In the fifth 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 2.80–3.07 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 three KO6 octahedra and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–62°. There is two shorter (1.78 Å) and two 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 corners with four KO6 octahedra and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–56°. 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 KO6 octahedra and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.35 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo6+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Co2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three 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 Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2TiCr2(MoO4)6 by Materials Project

Rb2TiCr2(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.29–3.44 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MoO4 tetrahedra. There is two shorter (1.93 Å) and four longer (1.97 Å) Ti–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 a cornercorner with one TiO6 octahedra and corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–41°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–40°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.01 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, 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 Cr3+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Mo6+, and one Cr3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Mo6+, and one Cr3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Ti4+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Zr2Mn(MoO4)6 by Materials Project

Cs2MnZr2(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.31–3.34 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are four shorter (2.10 Å) and two longer (2.11 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Zr–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 MnO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–40°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–40°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–40°. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (2.15 Å) and four longer (2.17 Å) Mn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2ZrAl2(MoO4)6 by Materials Project

Cs2ZrAl2(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.71 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (2.08 Å) and four longer (2.10 Å) Zr–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 ZrO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 15–34°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 12–36°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 12–38°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MoO4 tetrahedra. There is four shorter (1.91 Å) and two longer (1.93 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Cs1+, one Mo6+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Cs1+, one Mo6+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Mo6+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Mo6+, and one Al3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Mo6+, and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Mo6+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr2(MoO4)3 by Materials Project

LiCr2(MoO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with five MoO4 tetrahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.03–2.29 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 five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–57°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CrO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–57°. 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 three CrO6 octahedra and corners with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–52°. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. There are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.21 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Cr+2.50+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr+2.50+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr+2.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Cr+2.50+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cr+2.50+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr+2.50+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr+2.50+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr+2.50+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Mo6+, and one Cr+2.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Cr+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Mg(MoO4)3 by Materials Project

K4Mg(MoO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with two equivalent KO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of K–O bond distances ranging from 2.73–2.96 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.93 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 2.76–3.16 Å. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share a cornercorner with one KO6 octahedra, corners with six MoO4 tetrahedra, and an edgeedge with one KO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of K–O bond distances ranging from 2.68–2.84 Å. In the fifth 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 2.80–3.10 Å. Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.19 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 three KO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–63°. 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 four KO6 octahedra and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–57°. 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 KO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mg2+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Mg2+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded to three K1+ and one Mo6+ atom to form distorted edge-sharing OK3Mo trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3La(MoO4)3 by Materials Project

Cs3La(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.42 Å. In the third Cs1+ site, Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent CsO8 hexagonal bipyramids, corners with four MoO4 tetrahedra, edges with two equivalent MoO4 tetrahedra, and faces with two equivalent CsO8 hexagonal bipyramids. There are a spread of Cs–O bond distances ranging from 3.21–3.55 Å. La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.40–2.56 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 CsO8 hexagonal bipyramids, a cornercorner with one LaO7 pentagonal bipyramid, and edges with two equivalent CsO8 hexagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LaO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.81 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids and corners with three equivalent LaO7 pentagonal bipyramids. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one La3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one La3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one La3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one La3+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗