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DOE OSTI2020

Materials Data on Cs2ZrFe2(MoO4)6 by Materials Project

Cs2ZrFe2(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 3.31–3.74 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.11 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 a cornercorner with one ZrO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–38°. 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–38°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–39°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–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 bent 150 degrees geometry to one Cs1+, one Mo6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Mo6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Mo6+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 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 single-bond geometry to one Cs1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Cs1+, one Mo6+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Cs1+, one Mo6+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMgAl(MoO4)3 by Materials Project

LiMgAl(MoO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five MoO4 tetrahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.01–2.29 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.16 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 a cornercorner with one MgO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–51°. 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 MgO6 octahedra, corners with three equivalent AlO6 octahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–58°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Al3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees 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 Al3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Mo6+, and one Al3+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Al3+ 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 trigonal planar geometry to one Li1+, one Mo6+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2TiFe2(MoO4)6 by Materials Project

Rb2TiFe2(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.32–3.40 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–1.97 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 a cornercorner with one TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–42°. 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 TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–42°. 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–41°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (1.99 Å) and four longer (2.02 Å) Fe–O bond lengths. There are twelve 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 Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, 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 Fe3+ atom. In the fifth O2- site, O2- is bonded in a 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 Fe3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Pr(MoO4)3 by Materials Project

Cs3Pr(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 3.19–3.68 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 3.07–3.41 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 3.21–3.54 Å. Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.40–2.52 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 PrO7 pentagonal bipyramid, and edges with two equivalent CsO8 hexagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent PrO7 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 PrO7 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 Pr3+, 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 Pr3+, 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 Pr3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Pr3+, 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↗
DOE OSTI2020

Materials Data on Na4Co(MoO4)3 by Materials Project

Na4Co(MoO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.44 Å) and two longer (2.63 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.58 Å) and two longer (2.63 Å) Na–O bond lengths. In the third 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 2.46–2.71 Å. In the fourth 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 2.45–2.50 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.39 Å) and two longer (2.58 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.26–2.45 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 NaO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is two shorter (1.77 Å) and two longer (1.84 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 NaO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is two shorter (1.78 Å) and two longer (1.82 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–63°. 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 two equivalent NaO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form distorted ONa3Mo tetrahedra that share corners with two equivalent ONa3Mo tetrahedra, corners with two equivalent ONa2CoMo trigonal pyramids, and an edgeedge with one ONa2CoMo trigonal pyramid. In the sixth O2- site, O2- is bonded to two Na1+, one Mo6+, and one Co2+ atom to form distorted ONa2CoMo trigonal pyramids that share corners with two equivalent ONa3Mo tetrahedra, corners with two equivalent ONa2CoMo trigonal pyramids, and an edgeedge with one ONa3Mo tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3(MoO4)4 by Materials Project

K5Na3(MoO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.14 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.18 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 2.56–3.24 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 2.56–3.25 Å. In the fifth 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 2.57–3.24 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.47 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.44 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.12 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 NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–37°. All Mo–O bond lengths are 1.80 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–39°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–39°. 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 three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–40°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, three Na1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Na1+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, two Na1+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Na1+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Co2(MoO4)3 by Materials Project

Cs2Co2(MoO4)3 crystallizes in the orthorhombic P2_12_12_1 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 3.18–3.57 Å. In the second 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 3.21–3.32 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–49°. All Mo–O bond lengths are 1.80 Å. In the second Mo6+ site, 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 9–49°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the third Mo6+ site, 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 9–49°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. 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 MoO4 tetrahedra. There are four shorter (2.10 Å) and two longer (2.11 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 MoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.13 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Mo6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Mo6+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Mo6+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Mo6+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one Co2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Mo6+, and one Co2+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Mo6+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(MoO4)2 by Materials Project

Th(MoO4)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.39 Å) and six longer (2.48 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Th–O bond distances ranging from 2.18–2.74 Å. In the third Th4+ site, Th4+ is bonded to seven O2- atoms to form distorted ThO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Th–O bond distances ranging from 2.36–2.44 Å. In the fourth Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.41 Å) and six longer (2.45 Å) Th–O bond lengths. In the fifth Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.42 Å) and three longer (2.47 Å) Th–O bond lengths. There are six 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 ThO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.82 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ThO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ThO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.82 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ThO7 pentagonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.76–1.89 Å. In the sixth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.77 Å) and one longer (1.86 Å) Mo–O bond length. There are eighteen 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 distorted linear geometry to one Th4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Th4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ 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 linear geometry to one Th4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Th4+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Th4+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3LiMn4(MoO4)6 by Materials Project

K3LiMn4(MoO4)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.18 Å. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO4 tetrahedra and edges with three equivalent MnO6 octahedra. There are three shorter (2.10 Å) and three longer (2.13 Å) Li–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 LiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–60°. There is three shorter (1.80 Å) and one longer (1.81 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 LiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. There is two shorter (1.80 Å) and two longer (1.81 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 MoO4 tetrahedra. There are three shorter (2.21 Å) and three longer (2.26 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 MoO4 tetrahedra and an edgeedge with one LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.24 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mo6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo6+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMgIn(MoO4)3 by Materials Project

KMgIn(MoO4)3 crystallizes in the monoclinic Cc 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 2.78–2.86 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 2.11–2.14 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 MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. 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 26–34°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. 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 (2.16 Å) In–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to 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 bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu2(MoO4)3 by Materials Project

K2Cu2(MoO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.25 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.98 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 CuO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–72°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are two 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 edges with two CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.45 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.27 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Mo6+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two equivalent Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Mo6+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Hf2(MoO4)7 by Materials Project

Eu2Hf2(MoO4)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.51 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.06–2.12 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 16–35°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.76 Å) and two longer (1.84 Å) Mo–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Eu3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Eu3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Hf2(MoO4)7 by Materials Project

Gd2Hf2(MoO4)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.50 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.06–2.10 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 17–36°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.76 Å) and two longer (1.83 Å) Mo–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2(MoO4)3 by Materials Project

Eu2(MoO4)3 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra and an edgeedge with one EuO7 pentagonal bipyramid. There are a spread of Eu–O bond distances ranging from 2.31–2.51 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra and an edgeedge with one EuO7 pentagonal bipyramid. There are a spread of Eu–O bond distances ranging from 2.29–2.50 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 EuO7 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 corners with five EuO7 pentagonal bipyramids. 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 four EuO7 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 Eu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Eu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Eu3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Eu3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Eu3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4(MoO4)3 by Materials Project

Li4(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.17 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. In the third Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent LiO6 octahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 64°. There are four shorter (2.17 Å) and two longer (2.18 Å) Li–O bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–61°. There is three shorter (1.80 Å) and one longer (1.82 Å) Mo–O bond length. In the second Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with five LiO6 octahedra and corners with three equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Li and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Li and one Mo atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Li and one Mo atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Li and one Mo atom. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Li and one Mo atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Li and one Mo atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Li and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2ZrMn(MoO4)4 by Materials Project

Cs2MnZr(MoO4)4 crystallizes in the monoclinic C2/m 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 MoO4 tetrahedra, a faceface with one ZrO6 octahedra, and a faceface with one MnO6 octahedra. There are a spread of Cs–O bond distances ranging from 3.31–3.50 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. There are two shorter (2.08 Å) and four longer (2.12 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 MnO6 octahedra, corners with two equivalent ZrO6 octahedra, and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 18–19°. 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 a cornercorner with one ZrO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. There are four shorter (2.16 Å) and two longer (2.18 Å) Mn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ 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. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ 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 Mo6+, and one Mn2+ 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Zn2(MoO4)3 by Materials Project

Rb2Zn2(MoO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.35 Å. In the second 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 2.76–3.11 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 ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–71°. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six MoO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.53 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.32 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Mo6+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two equivalent Zn2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mo6+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Hf2(MoO4)7 by Materials Project

Ho2Hf2(MoO4)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.46 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.05–2.10 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 17–37°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.77 Å) and two longer (1.83 Å) Mo–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗