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DOE OSTI2020

Materials Data on Li2Fe(WO4)2 by Materials Project

Li2Fe(WO4)2 crystallizes in the triclinic P-1 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 2.02–2.37 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent FeO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of W–O bond distances ranging from 1.82–2.22 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+, one W6+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OLi2FeW trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent W6+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OLiFeW2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W6+, and one Fe2+ atom.

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Materials Data on Cs2Hf(WO4)3 by Materials Project

Cs2Hf(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 3.16–3.51 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are four shorter (2.07 Å) and two longer (2.08 Å) Hf–O bond lengths. 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 HfO6 octahedra and corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. 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 HfO6 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 1.91–1.96 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 Hf4+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Hf4+, 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 distorted bent 150 degrees geometry to one Cs1+, one Hf4+, 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.

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Materials Data on KTb(WO4)2 by Materials Project

KTb(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 2.87–3.12 Å. Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.33 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 1.83–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Tb3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Tb3+, and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Tb3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent W6+ atoms.

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Materials Data on CsLa(WO4)2 by Materials Project

CsLa(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 3.05–3.55 Å. La3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.88 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 1.83–2.26 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 La3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one La3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one La3+, and one W6+ atom.

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Materials Data on CsYb(WO4)2 by Materials Project

CsYb(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.12 Å. Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.43 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 1.83–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-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 Yb3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Yb3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Yb3+, and one W6+ atom.

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Materials Data on LiHo(WO4)2 by Materials Project

LiHo(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.17 Å) Li–O bond lengths. Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Ho–O bond distances ranging from 2.23–2.34 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent HoO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of W–O bond distances ranging from 1.82–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate 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 Ho3+ and two equivalent W6+ atoms.

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Materials Data on RbP4(WO4)8 by Materials Project

RbP4(WO4)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.99 Å) and four longer (3.16 Å) Rb–O bond lengths. There are two 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 0–12°. There are a spread of W–O bond distances ranging from 1.91–2.10 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 four WO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of W–O bond distances ranging from 1.84–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.38+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one W+5.38+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one W+5.38+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.

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Materials Data on YTl(WO4)2 by Materials Project

YTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.33 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 1.83–2.12 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.89–3.13 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 Y3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one W6+, and one Tl1+ atom.

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Materials Data on CsYb(WO4)2 by Materials Project

CsYb(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form distorted CsO12 cuboctahedra that share corners with four equivalent WO6 octahedra, edges with four equivalent CsO12 cuboctahedra, edges with two equivalent WO6 octahedra, faces with two equivalent CsO12 cuboctahedra, and faces with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Cs–O bond distances ranging from 3.17–3.58 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.47 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent CsO12 cuboctahedra, corners with two equivalent WO6 octahedra, an edgeedge with one CsO12 cuboctahedra, an edgeedge with one WO6 octahedra, and a faceface with one CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of W–O bond distances ranging from 1.79–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Yb3+, and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Yb3+, and one W6+ atom.

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Materials Data on RbLu(WO4)2 by Materials Project

RbLu(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 2.88–3.05 Å. Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.21 Å) and four longer (2.26 Å) Lu–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 42°. There are a spread of W–O bond distances ranging from 1.84–2.11 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 Lu3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Lu3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Lu3+, and one W6+ atom.

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Materials Data on CsEr(WO4)2 by Materials Project

CsEr(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 2.95–3.50 Å. Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.33 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 1.85–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Er3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Er3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Er3+, and one W6+ atom.

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Materials Data on CrCu(WO4)2 by Materials Project

CrCu(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent CuO6 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 1.85–2.16 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 CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Cu–O bond distances ranging from 2.13–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cr3+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cr3+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent W6+ and one Cu1+ atom.

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Materials Data on AgBi(WO4)2 by Materials Project

AgBi(WO4)2 crystallizes in the monoclinic C2/m 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 edge-sharing WO6 octahedra. 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 edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–3.03 Å. Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two W6+, one Ag1+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one W6+, one Ag1+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+, one Ag1+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+, one Ag1+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form distorted edge-sharing OAgW3 tetrahedra.

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Materials Data on GaCu(WO4)2 by Materials Project

CuGa(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of W–O bond distances ranging from 1.84–2.18 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Cu–O bond distances ranging from 2.13–2.22 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Ga–O bond distances ranging from 1.97–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu1+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu1+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent W6+ and one Cu1+ atom.

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Materials Data on KLa(WO4)2 by Materials Project

KLa(WO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.76 Å) K–O bond lengths. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.59 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 1.83 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 3-coordinate geometry to one K1+, one La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one La3+, and one W6+ atom.

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Materials Data on KCe(WO4)2 by Materials Project

KCe(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 2.61–3.04 Å. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.63 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 1.82–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Ce3+, and two W6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ce3+, 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 Ce3+, and one W6+ atom.

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Materials Data on LiEr(WO4)2 by Materials Project

LiEr(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.15 Å) Li–O bond lengths. Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Er–O bond distances ranging from 2.22–2.34 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent ErO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of W–O bond distances ranging from 1.82–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Er3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate 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 Er3+ and two equivalent W6+ atoms.

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DOE OSTI2020

Materials Data on Dy2Cu(WO4)4 by Materials Project

Dy2Cu(WO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy3+ is bonded to seven O2- atoms to form distorted DyO7 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 DyO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Dy–O bond distances ranging from 2.22–2.47 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 DyO7 pentagonal bipyramids, an edgeedge with one WO6 octahedra, and an edgeedge with one DyO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of W–O bond distances ranging from 1.83–2.20 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 DyO7 pentagonal bipyramids, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of W–O bond distances ranging from 1.79–2.14 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight WO6 octahedra and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Cu–O bond distances ranging from 2.14–2.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, one W6+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one W6+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Dy3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ atoms.

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