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DOE OSTI2020

Materials Data on CsEu(WO4)2 by Materials Project

CsEu(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 3.02–3.53 Å. Eu3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.40–2.86 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 41°. There are a spread of W–O bond distances ranging from 1.83–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-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 Eu3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Eu3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Eu3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ca(WO4)3 by Materials Project

K4Ca(WO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, faces with two equivalent CaO6 octahedra, and faces with six equivalent WO6 octahedra. There are six shorter (2.90 Å) and six longer (2.91 Å) K–O bond lengths. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.25 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent WO6 octahedra, and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.85 Å) and four longer (2.05 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent W6+ atoms to form a mixture of distorted face and corner-sharing OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+, one Ca2+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTl(WO4)2 by Materials Project

CeTl(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce3+ is bonded to four O2- atoms to form distorted CeO4 tetrahedra that share corners with two equivalent WO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of Ce–O bond distances ranging from 2.29–2.35 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent CeO4 tetrahedra and an edgeedge with one CeO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.84–2.27 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 1.79–2.34 Å. Tl1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.64–3.22 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded to one Ce3+ and three W6+ atoms to form distorted edge-sharing OCeW3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+, one W6+, and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV(WO4)2 by Materials Project

LiV(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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Li–O bond distances ranging from 2.16–2.22 Å. V3+ is bonded to six O2- atoms to form VO6 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 two shorter (2.04 Å) and four longer (2.05 Å) V–O bond lengths. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. 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 3-coordinate geometry to one Li1+, one V3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V3+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPr(WO4)2 by Materials Project

CsPr(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 3.03–3.54 Å. Pr3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.89 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 1.84–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-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 Pr3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Pr3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Pr3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAg(WO4)2 by Materials Project

AgTb(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.57 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 1.83–2.14 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 1.81–2.21 Å. Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+, 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 Tb3+, one W6+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAg(WO4)2 by Materials Project

TmAg(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.54 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 1.83–2.15 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 1.81–2.21 Å. Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.33–2.96 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+, 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 Tm3+, one W6+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAg(WO4)2 by Materials Project

SmAg(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.61 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 1.81–2.22 Å. Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–3.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+, 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 Sm3+, one W6+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCu(WO4)2 by Materials Project

TbCu(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.84 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.61 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.72 Å. There are six 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 1.80–2.20 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 1.80–2.21 Å. In the third 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 1.80–2.30 Å. In the fourth 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 1.81–2.21 Å. In the fifth 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 1.81–2.28 Å. In the sixth 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 1.80–2.26 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.87 Å) and two longer (2.46 Å) Cu–O bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.58 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.75 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two W6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two W6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one W6+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tb3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+, one W6+, and one Cu1+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Tb3+, two W6+, and one Cu1+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one W6+, and one Cu1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two W6+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tb3+ and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+, two W6+, and one Cu1+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one W6+, and one Cu1+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Tb3+, two W6+, and one Cu1+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Tb3+ and one W6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdY(WO4)3 by Materials Project

GdY(WO4)3 crystallizes in the monoclinic C2 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 2.34–2.50 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.48 Å. There are four 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 1.78–2.12 Å. In the second 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 1.78–2.12 Å. In the third 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. In the fourth 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 twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Y3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Y3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Y3+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Y3+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two W6+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two W6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Cu(WO4)4 by Materials Project

Ho2Cu(WO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. 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 CuO6 octahedra, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of Ho–O bond distances ranging from 2.22–2.49 Å. There are two 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 CuO6 octahedra, corners with two equivalent WO6 octahedra, corners with three equivalent 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 12–54°. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with three equivalent CuO6 octahedra, corners with four equivalent HoO7 pentagonal bipyramids, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of W–O bond distances ranging from 1.79–2.15 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight WO6 octahedra and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Cu–O bond distances ranging from 2.07–2.35 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ho3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one W6+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one W6+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two W6+ atoms. In the eighth 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 YbTl(WO4)2 by Materials Project

YbTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.41 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 1.81–2.18 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.60–3.35 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 distorted bent 150 degrees geometry to one Yb3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded to one Yb3+, two equivalent W6+, and one Tl1+ atom to form a mixture of distorted edge and corner-sharing OYbTlW2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+, one W6+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa(WO4)2 by Materials Project

LiLa(WO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.55 Å) Li–O bond lengths. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.52 Å) La–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.82 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one La3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPr(WO4)2 by Materials Project

RbPr(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.18 Å. Pr3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.86 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 41°. There are a spread of W–O bond distances ranging from 1.83–2.21 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+, two equivalent Pr3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Pr3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Pr3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(WO4)2 by Materials Project

Th(WO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.48 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.81 Å) and one longer (1.83 Å) W–O bond length. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. All W–O bond lengths are 1.81 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyAg(WO4)2 by Materials Project

DyAg(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.56 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 1.83–2.14 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 1.81–2.21 Å. Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, 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 Dy3+, one W6+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYb(WO4)2 by Materials Project

LiYb(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.71 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Yb–O bond distances ranging from 2.29–2.35 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent YbO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of W–O bond distances ranging from 1.81–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Yb3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Yb3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Yb3+ and two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTb(WO4)2 by Materials Project

CsTb(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 2.97–3.52 Å. Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.37 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 40°. There are a spread of W–O bond distances ranging from 1.84–2.17 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 Tb3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Tb3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Tb3+, and one W6+ atom.

36 MATERIALS SCIENCE↗