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Materials Data on KLu(MoO4)2 by Materials Project

KLu(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent LuO6 octahedra. There are six shorter (3.17 Å) and six longer (3.48 Å) K–O bond lengths. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Lu–O bond lengths are 2.19 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LuO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Lu3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sc2(MoO4)3 by Materials Project

Na3Sc2(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three 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 2.38–2.44 Å. In the second 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 2.37–2.71 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.97 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.23 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. All Mo–O bond lengths are 1.87 Å. In the second Mo5+ site, Mo5+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Mo–O bond distances ranging from 1.78–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Mo5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sc3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sc3+, and one Mo5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Sc3+, and one Mo5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Sc3+, and one Mo5+ atom to form a mixture of distorted edge and corner-sharing ONa2ScMo tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Co2(MoO4)3 by Materials Project

Rb2Co2(MoO4)3 crystallizes in the cubic P2_13 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 3.05–3.57 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.12–3.53 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.08 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to three Rb1+, one Mo6+, and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Mo6+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5In(MoO4)4 by Materials Project

Rb5In(MoO4)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.29 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 2.84–3.54 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to six O2- atoms. There are four shorter (2.97 Å) and two longer (3.03 Å) Rb–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 InO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mo–O bond distances ranging from 1.78–1.86 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 41–44°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 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 2.18–2.24 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two 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 In3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Mo6+, and one In3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one In3+ atom. In the eighth 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 CsIn(MoO4)2 by Materials Project

CsIn(MoO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.45 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 InO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Mo–O bond distances ranging from 1.73–1.84 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 2.18–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one In3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Mo6+, and one In3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Mo6+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsEr(MoO4)2 by Materials Project

CsEr(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent ErO6 octahedra. There are six shorter (3.28 Å) and six longer (3.52 Å) Cs–O bond lengths. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Er–O bond lengths are 2.24 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ErO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Er3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs8Zr(MoO4)6 by Materials Project

Cs8Zr(MoO4)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.64 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.55 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are four shorter (2.12 Å) and two longer (2.14 Å) Zr–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 ZrO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 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. The corner-sharing octahedral tilt angles are 37°. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ 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 distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ 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 single-bond geometry to three Cs1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9Fe(MoO4)6 by Materials Project

Na9Fe(MoO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.04 Å. In the second 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 2.36–2.83 Å. In the third 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 2.35–2.57 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 a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. 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 a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Fe–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three 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 Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAl(MoO4)2 by Materials Project

RbAl(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent AlO6 octahedra. There are six shorter (3.03 Å) and six longer (3.28 Å) Rb–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent AlO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Al–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one Al3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Sm(MoO4)4 by Materials Project

K5Sm(MoO4)4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three 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 2.61–3.27 Å. In the second 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 2.68–3.38 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are four shorter (2.85 Å) and two longer (2.86 Å) K–O bond lengths. Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (2.35 Å) and four longer (2.36 Å) Sm–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 corners with two equivalent SmO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one SmO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sm3+, 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 distorted single-bond geometry to three K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, one Sm3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one Mo6+ atom. In the sixth 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 Pr2(MoO4)3 by Materials Project

Pr2Mo3O12 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.54 Å. In the second Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra and an edgeedge with one PrO7 pentagonal bipyramid. There are a spread of Pr–O bond distances ranging from 2.37–2.55 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 four equivalent PrO7 pentagonal bipyramids. 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 a cornercorner with one PrO7 pentagonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent PrO7 pentagonal bipyramids. All Mo–O bond lengths are 1.79 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Pr3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mn2(MoO4)3 by Materials Project

Cs2Mn2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.64 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–48°. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.18 Å) and three longer (2.21 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.20 Å) and three longer (2.21 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to three Cs1+, one Mo6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Mo6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Mo6+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ni2(MoO4)3 by Materials Project

Cs2Ni2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (3.17 Å) and six longer (3.52 Å) Cs–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–50°. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.09 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.08 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Mo6+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Mo6+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSc(MoO4)2 by Materials Project

RbSc(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.13 Å) and six longer (3.43 Å) Rb–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Sc–O bond lengths are 2.11 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Sc3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Th3Mg(MoO4)8 by Materials Project

Rb2MgTh3(MoO4)8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.44 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 2.07–2.16 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.47 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.54 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.79 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 a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.82 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–36°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Th4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mg2+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Th4+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Mg2+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Th4+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Th4+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Th4+, and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Er(MoO4)4 by Materials Project

Rb5Er(MoO4)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.00 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.38 Å. In the third 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 2.84–3.56 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (2.24 Å) and four longer (2.28 Å) Er–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 corners with two equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There is two shorter (1.77 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 a cornercorner with one ErO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Er3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four 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 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Er3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Er3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr(MoO4)2 by Materials Project

LiCr(MoO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.26 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–45°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–65°. There are a spread of Mo–O bond distances ranging from 1.73–1.91 Å. Cr3+ 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 1.99–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+ 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 bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mn2(MoO4)3 by Materials Project

Rb2Mn2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.18 Å) and three longer (3.51 Å) Rb–O bond lengths. 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 3.26–3.32 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–47°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Mn–O bond lengths are 2.19 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.16 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Mo6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗