Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “MoO4”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlCr(MoO4)2 by Materials Project

CrTl(MoO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–34°. There are a spread of Mo–O bond distances ranging from 1.76–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There is one shorter (1.74 Å) and three longer (1.82 Å) Mo–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.02 Å. Tl1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.72–3.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Cr3+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+, one Cr3+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+, one Cr3+, and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2(MoO4)3 by Materials Project

Cr2(MoO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–37°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–32°. There is two shorter (1.78 Å) and two longer (1.79 Å) Mo–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a linear 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 bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIn(MoO4)2 by Materials Project

KIn(MoO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.38 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 29–36°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 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 2.16–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Mo6+, and one In3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo6+, and one In3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo6+, and one In3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa(MoO4)2 by Materials Project

LiLa(MoO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.38 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.85 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent LiO5 square pyramids. 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 three equivalent LiO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one La3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent La3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9Sc(MoO4)6 by Materials Project

Na9Sc(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 2.39–3.07 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 2.35–2.96 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. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.12 Å) Sc–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 ScO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-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 Sc3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate 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 Sc3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5LuHf(MoO4)6 by Materials Project

K5LuHf(MoO4)6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.83–3.18 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.25 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Lu–O bond lengths are 2.19 Å. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Hf–O bond lengths are 2.09 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one LuO6 octahedra and a cornercorner with one HfO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Lu3+, and one Mo6+ atom. In the fourth 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 Na3Zn2(MoO4)3 by Materials Project

Na3Zn2(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 2.40–2.57 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.65 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 2.39–2.95 Å. There are two inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Mo–O bond lengths are 1.88 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. Zn2+ is bonded to six O2- atoms to form distorted 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 1.98–2.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.67+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo+5.67+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo+5.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo+5.67+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Mo+5.67+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Mo+5.67+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing ONa2ZnMo tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mg2(MoO4)3 by Materials Project

Na3Mg2(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 four shorter (2.39 Å) and two longer (2.49 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.64 Å. 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 2.49–2.74 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 2.05–2.34 Å. There are two inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is two shorter (1.87 Å) and two longer (1.88 Å) Mo–O bond length. In the second Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo+5.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo+5.67+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo+5.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo+5.67+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one Mo+5.67+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Mg2+, and one Mo+5.67+ atom to form a mixture of distorted corner and edge-sharing ONa2MgMo trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Ni2(MoO4)3 by Materials Project

Ni2Tl2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. 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 13–50°. There is three shorter (1.79 Å) and one longer (1.81 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. All Ni–O bond lengths are 2.06 Å. 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 (2.06 Å) and three longer (2.10 Å) Ni–O bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.96 Å) and three longer (3.36 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to twelve O2- atoms. There are a spread of Tl–O bond distances ranging from 3.07–3.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Ni2+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+, one Ni2+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo6+, one Ni2+, and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ni2+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cu2(MoO4)3 by Materials Project

Na3Cu2(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 2.34–2.61 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 2.41–2.68 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.37 Å) and two longer (2.48 Å) Na–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 four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There is two shorter (1.81 Å) and two longer (1.82 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 35–63°. There is one shorter (1.79 Å) and three longer (1.81 Å) Mo–O bond length. Cu+1.50+ is bonded to six O2- atoms to form distorted 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 2.01–2.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two equivalent Cu+1.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Cu+1.50+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like 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 Cu+1.50+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mo6+, and one Cu+1.50+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Mo6+, and one Cu+1.50+ atom to form a mixture of distorted edge and corner-sharing ONa2CuMo tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Tl2(MoO4)3 by Materials Project

Mn2Tl2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. 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 15–50°. 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. There are three shorter (2.15 Å) and three longer (2.16 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 (2.16 Å) and three longer (2.22 Å) Mn–O bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.96 Å) and three longer (3.43 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 3.10–3.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Mn2+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+, one Mn2+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo6+, one Mn2+, and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Mn2+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsY(MoO4)2 by Materials Project

CsY(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 YO6 octahedra. There are six shorter (3.36 Å) and six longer (3.57 Å) Cs–O bond lengths. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Y–O bond lengths are 2.26 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent YO6 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 Y3+, 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 K2Th3Mg(MoO4)8 by Materials Project

K2MgTh3(MoO4)8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.45 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (2.06 Å) and four longer (2.13 Å) Mg–O bond lengths. 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 2.37–2.46 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 16°. 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 MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–38°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Th4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Mg2+, 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 3-coordinate geometry to one K1+, one Th4+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Th4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Th4+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Th4+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, 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 distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mg2(MoO4)3 by Materials Project

Cs2Mg2(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 3.14–3.60 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 3.18–3.59 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.14 Å) Mg–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 12–47°. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. 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 Mg2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to three Cs1+, one Mg2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Mg2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Mg2+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCr(MoO4)2 by Materials Project

CsCr(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 CrO6 octahedra. There are six shorter (3.31 Å) and six longer (3.38 Å) Cs–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent CrO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.76 Å) and three longer (1.81 Å) Mo–O bond length. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Cr–O bond lengths are 2.00 Å. 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 Mo6+, and one Cr3+ 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 Rb2Mg2(MoO4)3 by Materials Project

Rb2Mg2(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 3.05–3.61 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 3.13–3.57 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Mg–O bond lengths are 2.10 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.13 Å) Mg–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. 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 Mg2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to three Rb1+, one Mg2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Mg2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mg2+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8Hf(MoO4)6 by Materials Project

Rb8Hf(MoO4)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.54 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 2.84–3.40 Å. In the third 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 2.75–3.37 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are four shorter (2.08 Å) and two longer (2.10 Å) Hf–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Hf4+, 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 2-coordinate geometry to three Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Hf4+, 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mg2(MoO4)3 by Materials Project

K2Mg2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.99 Å) and three longer (3.35 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 3.10–3.39 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Mg–O bond lengths are 2.09 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.13 Å) Mg–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 15–50°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mg2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Mg2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Mg2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗