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DOE OSTI2020

Materials Data on Li4Fe(WO4)3 by Materials Project

Li4Fe(WO4)3 is Sylvanite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six WO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.56 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.59 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.45 Å. There are three 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 WO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of W–O bond distances ranging from 1.87–2.11 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of W–O bond distances ranging from 1.86–2.22 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 2.11–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two W6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu(WO4)2 by Materials Project

CuZn(WO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. 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 four equivalent CuO6 octahedra, corners with four equivalent ZnO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of W–O bond distances ranging from 1.84–2.17 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent ZnO6 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 1.82–2.12 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight WO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Cu–O bond distances ranging from 1.97–2.39 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with eight WO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Zn–O bond distances ranging from 2.02–2.50 Å. There are eight 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 Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu2+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu2+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Zn2+ 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 3-coordinate geometry to one W6+, one Cu2+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cu2+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPr(WO4)2 by Materials Project

KPr(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.03 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.62 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 1.82–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Pr3+, and two W6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Pr3+, and one W6+ atom. In the fourth O2- site, O2- is bonded to one K1+ and three W6+ atoms to form distorted edge-sharing OKW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Pr3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlBi(WO4)2 by Materials Project

TlBi(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. 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 1.84–2.16 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.94–3.16 Å. Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.91 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 1-coordinate geometry to one W6+, one Tl1+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent W6+, one Tl1+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+, one Tl1+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbTl(WO4)2 by Materials Project

TbTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.34 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 1.83–2.13 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.89–3.14 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 Tb3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+, one W6+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTm(WO4)2 by Materials Project

LiTm(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Li–O bond distances ranging from 2.13–2.47 Å. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Tm–O bond distances ranging from 2.21–2.30 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 TmO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of W–O bond distances ranging from 1.83–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tm3+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Tm3+, 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 Li1+, one Tm3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Zr(WO4)3 by Materials Project

Cs2Zr(WO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.52 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Zr–O bond distances ranging from 2.10–2.12 Å. 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 ZrO6 octahedra and corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. 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 ZrO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one 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 Zr4+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Zr4+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCu(WO4)2 by Materials Project

CeCu(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.66 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 1.84–2.17 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 1.79–2.30 Å. Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one W6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one W6+, and one Cu1+ 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 to three W6+ and one Cu1+ atom to form distorted edge-sharing OCuW3 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+, one W6+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNd(WO4)2 by Materials Project

CsNd(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 3.02–3.54 Å. Nd3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.87 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 1.84–2.21 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 Nd3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Nd3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Nd3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAg(WO4)2 by Materials Project

LuAg(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.28–2.53 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 1.81–2.20 Å. Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+, 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 Lu3+, one W6+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCd(WO4)2 by Materials Project

CaCd(WO4)2 is Zircon-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.51 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. All W–O bond lengths are 1.83 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. All W–O bond lengths are 1.83 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.42–2.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one W6+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W6+, and one Cd2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W6+, and one Cd2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one W6+, and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHo(WO4)2 by Materials Project

KHo(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 2.86–3.11 Å. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.30 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 43°. There are a spread of W–O bond distances ranging from 1.83–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Ho3+, and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ho3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ho3+, 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/m space group. The structure is three-dimensional. Pr3+ is bonded to four O2- atoms to form distorted PrO4 tetrahedra that share corners with two equivalent WO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 21–47°. There are a spread of Pr–O bond distances ranging from 2.32–2.37 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 PrO4 tetrahedra and an edgeedge with one PrO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.84–2.34 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 1.80–2.33 Å. Tl1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–3.22 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 Pr3+, one W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+, one W6+, and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pm2(WO4)3 by Materials Project

Pm2(WO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pm–O bond distances ranging from 2.39–2.51 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 Pm3+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pm3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pm3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pm3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoTl(WO4)2 by Materials Project

HoTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. 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 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 1.83–2.14 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.88–3.14 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 Ho3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+, one W6+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmTl(WO4)2 by Materials Project

TmTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.24 Å) and four longer (2.28 Å) Tm–O bond lengths. 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 1.84–2.12 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.11 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 distorted bent 150 degrees geometry to one Tm3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+, one W6+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLa(WO4)2 by Materials Project

KLa(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.05 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.65 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 1.82–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one La3+, and two W6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one La3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one La3+, and one W6+ atom. In the fourth O2- site, O2- is bonded to one K1+ and three W6+ atoms to form distorted edge-sharing OKW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent La3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSm(WO4)2 by Materials Project

LiSm(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 (2.45 Å) and four longer (2.49 Å) Li–O bond lengths. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Sm–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 1.83 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 Sm3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sm3+, and one W6+ atom.

36 MATERIALS SCIENCE↗