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DOE OSTI2020

Materials Data on CsSm(WO4)2 by Materials Project

CsSm(WO4)2 crystallizes in the monoclinic C2/c 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 3.00–3.52 Å. Sm3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.89 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of W–O bond distances ranging from 1.84–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two equivalent Sm3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Sm3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Sm3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu4(WO4)5 by Materials Project

Cu4Zn(WO4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four CuO6 octahedra, corners with four ZnO6 octahedra, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of W–O bond distances ranging from 1.83–2.19 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with six CuO6 octahedra, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of W–O bond distances ranging from 1.83–2.13 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CuO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of W–O bond distances ranging from 1.83–2.12 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CuO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of W–O bond distances ranging from 1.83–2.12 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with six CuO6 octahedra, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of W–O bond distances ranging from 1.82–2.18 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with six CuO6 octahedra, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of W–O bond distances ranging from 1.82–2.11 Å. In the seventh W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four CuO6 octahedra, corners with four ZnO6 octahedra, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of W–O bond distances ranging from 1.81–2.11 Å. In the eighth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with six CuO6 octahedra, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of W–O bond distances ranging from 1.82–2.12 Å. In the ninth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CuO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of W–O bond distances ranging from 1.83–2.13 Å. In the tenth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight CuO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of W–O bond distances ranging from 1.82–2.13 Å. There are eight inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with eight WO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with eight WO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with eight WO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Cu–O bond distances ranging from 1.93–2.48 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with eight WO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Cu–O bond distances ranging from 1.95–2.49 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight WO6 octahedra and edges with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Cu–O bond distances ranging from 1.96–2.46 Å. In the sixth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight WO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Cu–O bond distances ranging from 1.95–2.44 Å. In the seventh Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight WO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of Cu–O bond distances ranging from 1.94–2.46 Å. In the eighth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight WO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Cu–O bond distances ranging from 1.93–2.49 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 eight WO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Zn–O bond distances ranging from 2.01–2.59 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with eight WO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Zn–O bond distances ranging from 2.02–2.60 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one W6+, one Cu2+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+, one Cu2+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and two Cu2+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and two Cu2+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cu2+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and two Cu2+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cu2+, and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cu2+, and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cu2+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cu2+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu2+, and one Zn2+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu2+, and one Zn2+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Cu2+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Cu2+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Cu2+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu2+, and one Zn2+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu2+, and one Zn2+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Cu2+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Cu2+ atoms. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHo(WO4)2 by Materials Project

CsHo(WO4)2 crystallizes in the monoclinic C2/c 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 2.97–3.49 Å. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.35 Å. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of W–O bond distances ranging from 1.85–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ho3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Ho3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ho3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Cu(WO4)8 by Materials Project

Ho5Cu(WO4)8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with seven WO6 octahedra, an edgeedge with one HoO6 octahedra, an edgeedge with one WO6 octahedra, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 28–54°. There are a spread of Ho–O bond distances ranging from 2.25–2.43 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with seven WO6 octahedra, an edgeedge with one WO6 octahedra, an edgeedge with one HoO7 pentagonal bipyramid, and an edgeedge with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Ho–O bond distances ranging from 2.26–2.42 Å. In the third Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with eight WO6 octahedra and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Ho–O bond distances ranging from 2.21–2.34 Å. There are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with two equivalent WO6 octahedra, corners with three HoO7 pentagonal bipyramids, an edgeedge with one WO6 octahedra, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 13–60°. There are a spread of W–O bond distances ranging from 1.83–2.17 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three HoO7 pentagonal bipyramids, a cornercorner with one CuO6 pentagonal pyramid, an edgeedge with one WO6 octahedra, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with four HoO7 pentagonal bipyramids, a cornercorner with one CuO6 pentagonal pyramid, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of W–O bond distances ranging from 1.79–2.14 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with four HoO7 pentagonal bipyramids, corners with two equivalent CuO6 pentagonal pyramids, and edges with two WO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of W–O bond distances ranging from 1.80–2.17 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with eight WO6 octahedra and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–63°. There are two shorter (2.10 Å) and four longer (2.43 Å) Cu–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ho3+ and two W6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one W6+, and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one W6+, and one Cu1+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two W6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two W6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAg(WO4)2 by Materials Project

PrAg(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.66 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.14 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.23 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–3.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, one W6+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form distorted edge-sharing OAgW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one W6+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAg(WO4)2 by Materials Project

YbAg(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.74 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.14 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.29 Å. Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.16–2.82 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+, one W6+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form distorted edge-sharing OAgW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Yb3+, one W6+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTl(WO4)2 by Materials Project

NdTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.84 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.83–2.17 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.96–3.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one W6+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTl(WO4)2 by Materials Project

GdTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.84 Å. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of W–O bond distances ranging from 1.84–2.16 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.92–3.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, one W6+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbY(WO4)2 by Materials Project

RbY(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.11 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.34 Å. W6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.84–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Y3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Y3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Y3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuCu(WO4)2 by Materials Project

EuCu(WO4)2 crystallizes in the triclinic P-1 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 2.41–2.75 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.82–2.17 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.78–2.36 Å. Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one W6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Eu3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three W6+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+, one W6+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+ and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCe(WO4)2 by Materials Project

LiCe(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.41 Å. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.64 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.84–2.16 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three W6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ce3+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr(WO4)2 by Materials Project

LiCr(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Li–O bond distances ranging from 2.14–2.26 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of W–O bond distances ranging from 1.84–2.18 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W6+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one W6+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12(WO4)7 by Materials Project

Li12(WO4)7 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.52 Å. There are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form distorted edge-sharing WO6 octahedra. There are three shorter (1.83 Å) and three longer (2.17 Å) W–O bond lengths. In the second W site, W is bonded in a tetrahedral geometry to four equivalent O atoms. All W–O bond lengths are 1.82 Å. There are three inequivalent O sites. In the first O site, O is bonded in a see-saw-like geometry to three equivalent Li and one W atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Li and one W atom. In the third O site, O is bonded to three equivalent Li and three equivalent W atoms to form distorted edge-sharing OLi3W3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Mo(WO4)2 by Materials Project

MoZn2(WO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with three ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of W–O bond distances ranging from 1.91–2.11 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with three ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with four WO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of W–O bond distances ranging from 2.04–2.17 Å. In the third W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with three ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with four WO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of W–O bond distances ranging from 2.04–2.16 Å. In the fourth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with three ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of W–O bond distances ranging from 2.04–2.16 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with three ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, edges with two equivalent WO6 octahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mo–O bond distances ranging from 1.97–2.18 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with three ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, edges with two equivalent WO6 octahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Mo–O bond distances ranging from 2.14–2.20 Å. There are four 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 WO6 octahedra, corners with three equivalent ZnO4 tetrahedra, an edgeedge with one WO6 octahedra, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Zn–O bond distances ranging from 2.09–2.36 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and edges with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Zn–O bond distances ranging from 2.04–2.34 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two MoO6 octahedra, corners with three equivalent ZnO6 octahedra, and corners with seven WO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Zn–O bond distances ranging from 2.01–2.07 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra, corners with four MoO6 octahedra, and corners with five WO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Zn–O bond distances ranging from 2.00–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one W3+ and two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three W3+ atoms. In the third O2- site, O2- is bonded to one W3+, one Mo6+, and two Zn2+ atoms to form distorted OZn2MoW tetrahedra that share corners with two OZn2MoW tetrahedra, a cornercorner with one OZnW3 trigonal pyramid, and edges with two OZn2MoW tetrahedra. In the fourth O2- site, O2- is bonded to one W3+, one Mo6+, and two Zn2+ atoms to form distorted OZn2MoW tetrahedra that share corners with two OZn2MoW tetrahedra, a cornercorner with one OZnW3 trigonal pyramid, and edges with two OZn2MoW tetrahedra. In the fifth O2- site, O2- is bonded to two Mo6+ and two Zn2+ atoms to form distorted OZn2Mo2 tetrahedra that share corners with two OZn2MoW tetrahedra, a cornercorner with one OZnW3 trigonal pyramid, and edges with two OZn2MoW tetrahedra. In the sixth O2- site, O2- is bonded to two W3+ and two Zn2+ atoms to form distorted OZn2W2 tetrahedra that share corners with two OZn2W2 tetrahedra, edges with two OZn2W2 tetrahedra, and an edgeedge with one OZnW3 trigonal pyramid. In the seventh O2- site, O2- is bonded to two W3+ and two Zn2+ atoms to form distorted OZn2W2 tetrahedra that share corners with two OZn2W2 tetrahedra, edges with two OZn2W2 tetrahedra, and an edgeedge with one OZnW3 trigonal pyramid. In the eighth O2- site, O2- is bonded to two W3+ and two Zn2+ atoms to form distorted OZn2W2 tetrahedra that share corners with two OZn2W2 tetrahedra, edges with two OZn2W2 tetrahedra, and an edgeedge with one OZnW3 trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one W3+, two Mo6+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form distorted OZnW3 trigonal pyramids that share corners with three OZn2MoW tetrahedra and edges with three OZn2W2 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two W3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W3+ and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W3+, one Mo6+, and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W3+, one Mo6+, and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSm(WO4)2 by Materials Project

KSm(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.17 Å. Sm3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.81 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of W–O bond distances ranging from 1.83–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two equivalent Sm3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sm3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sm3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(WO4)8 by Materials Project

Rb(WO4)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Rb–O bond lengths are 2.95 Å. There are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of W–O bond distances ranging from 1.86–2.00 Å. In the second W site, W is bonded to six O atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of W–O bond distances ranging from 1.77–2.14 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one W atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one W atom. In the third O site, O is bonded in a distorted water-like geometry to two equivalent O atoms. Both O–O bond lengths are 2.06 Å. In the fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the eighth O site, O is bonded in a single-bond geometry to one W and one O atom. In the ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the tenth O site, O is bonded in a linear geometry to two W atoms. In the eleventh O site, O is bonded in a linear geometry to two W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSm(WO4)2 by Materials Project

LiSm(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.37 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.63 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.16 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sm3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sm3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three W6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sm3+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sm3+ and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(WO4)3 by Materials Project

Pr2(WO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.56 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.78–2.16 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.85 Å) W–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom.

36 MATERIALS SCIENCE↗