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DOE OSTI2020

Materials Data on EuAg(WO4)2 by Materials Project

EuAg(WO4)2 crystallizes in the monoclinic C2/m 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 2.42–2.65 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 1.82–2.14 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 1.81–2.24 Å. Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+, 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 Eu3+, one W6+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHo(WO4)2 by Materials Project

RbHo(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 2.91–3.10 Å. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.32 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 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 Ho3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Ho3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ho3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ti(WO4)3 by Materials Project

Cs2Ti(WO4)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with nine equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 69–74°. There are three shorter (3.21 Å) and three longer (3.35 Å) Cs–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–69°. All Ti–O bond lengths are 1.97 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent WO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 37–74°. There is two shorter (1.90 Å) and four longer (1.96 Å) W–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+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ti4+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2(WO4)3 by Materials Project

Rb2(WO4)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb is bonded to six O atoms to form RbO6 octahedra that share corners with nine equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are three shorter (3.17 Å) and three longer (3.21 Å) Rb–O bond lengths. W is bonded to six O atoms to form WO6 octahedra that share corners with four equivalent WO6 octahedra and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–71°. There is two shorter (1.89 Å) and four longer (1.97 Å) W–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one W atom. In the second O site, O is bonded in a 2-coordinate geometry to one Rb and two equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2(WO4)3 by Materials Project

Cs2(WO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 7-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.79 Å. In the second Cs site, Cs is bonded in a 12-coordinate geometry to five O atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.45 Å. There are three 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 28–30°. There are a spread of W–O bond distances ranging from 1.78–2.07 Å. In the second W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of W–O bond distances ranging from 1.81–2.02 Å. In the third W site, W is bonded to six O atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of W–O bond distances ranging from 1.77–2.09 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cs and two W atoms. In the second O site, O is bonded in a 1-coordinate geometry to two Cs and one W atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Cs and two W atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two Cs and one W atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Cs and one W atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Cs and two W atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Cs and two W atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Cs and one W atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Cs and two W atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to two Cs and one W atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Cs and one W atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two W atoms.

36 MATERIALS SCIENCE↗
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Materials Data on DyTl(WO4)2 by Materials Project

DyTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.32 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 1.83–2.12 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.90–3.13 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 one Dy3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, one W6+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTl(WO4)2 by Materials Project

CeTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.87 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 42°. There are a spread of W–O bond distances ranging from 1.85–2.13 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.91–3.16 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 Ce3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+, one W6+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2(WO4)3 by Materials Project

Sc2(WO4)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with eight WO6 octahedra and an edgeedge with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Sc–O bond distances ranging from 2.06–2.24 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 five equivalent ScO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of W–O bond distances ranging from 1.82–2.15 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with six equivalent ScO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of W–O bond distances ranging from 1.81–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ti(WO4)3 by Materials Project

Rb2Ti(WO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 3.08–3.46 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuTl(WO4)2 by Materials Project

LuTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.27 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 44°. There are a spread of W–O bond distances ranging from 1.84–2.14 Å. Tl1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.11 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 one Lu3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+, one W6+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KP4(WO4)8 by Materials Project

KP4(WO4)8 is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.32 Å. There are six inequivalent W+5.38+ sites. In the first W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of W–O bond distances ranging from 1.99–2.09 Å. In the second W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of W–O bond distances ranging from 1.90–2.03 Å. In the third W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of W–O bond distances ranging from 1.86–2.06 Å. In the fourth W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of W–O bond distances ranging from 1.81–2.06 Å. In the fifth W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of W–O bond distances ranging from 1.82–2.08 Å. In the sixth W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of W–O bond distances ranging from 1.84–2.08 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.38+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.38+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.38+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one W+5.38+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.38+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one W+5.38+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one W+5.38+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two W+5.38+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.38+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.38+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one W+5.38+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGd(WO4)2 by Materials Project

CsGd(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 2.99–3.51 Å. Gd3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.88 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 1.84–2.18 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 Gd3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Gd3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Gd3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrTl(WO4)2 by Materials Project

PrTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.85 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 1.83–2.19 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.21 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 Pr3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, one W6+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on PrCu(WO4)2 by Materials Project

PrCu(WO4)2 crystallizes in the triclinic P-1 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 2.43–2.65 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 1.84–2.18 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 1.79–2.33 Å. Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.49 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one W6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one W6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ 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 Pr3+, one W6+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLu(WO4)2 by Materials Project

LiLu(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 2.03–2.64 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Lu–O bond distances ranging from 2.19–2.25 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LuO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of W–O bond distances ranging from 1.83–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Lu3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Lu3+, 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 distorted trigonal planar geometry to one Lu3+ and two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(WO4)3 by Materials Project

Cr(WO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of W–O bond distances ranging from 1.92–1.95 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 and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of W–O bond distances ranging from 1.79–2.20 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of W–O bond distances ranging from 1.78–2.23 Å. Cr6+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Cr–O bond distances ranging from 1.65–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa(WO4)2 by Materials Project

LiLa(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 1.96–2.42 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.66 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 1.83–2.17 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 1.80–2.29 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ 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 La3+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdAg(WO4)2 by Materials Project

NdAg(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.64 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 2.38–3.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, 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 Nd3+, one W6+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗