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DOE OSTI2020

Materials Data on Hf(WO4)2 by Materials Project

HfW2O8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with three equivalent WO4 tetrahedra and corners with three equivalent WO5 trigonal bipyramids. There are three shorter (2.04 Å) and three longer (2.11 Å) Hf–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent HfO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There is one shorter (1.78 Å) and three longer (1.83 Å) W–O bond length. In the second W6+ site, W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share corners with three equivalent HfO6 octahedra and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of W–O bond distances ranging from 1.75–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Hf4+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3P4WO20 by Materials Project

V3WP4O20 crystallizes in the monoclinic P2 space group. The structure is two-dimensional and consists of one V3WP4O20 sheet oriented in the (0, 1, 0) direction. there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.92 Å. In the second V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.91 Å. W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.76–2.01 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 three VO5 square pyramids and a cornercorner with one WO5 trigonal bipyramid. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5 square pyramids. All P–O bond lengths are 1.54 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 square pyramids and corners with two equivalent WO5 trigonal bipyramids. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2WO4 by Materials Project

Cu2WO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–2.12 Å. In the second W6+ site, W6+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.84–2.03 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (1.92 Å) and one longer (2.37 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.89 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.80–2.42 Å. In the fourth Cu1+ site, Cu1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one W6+ and two Cu1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Cu1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two W6+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one W6+ and two equivalent Cu1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W2O5 by Materials Project

W2O5 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.85–2.08 Å. In the second W5+ site, W5+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.86–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2W2O5 by Materials Project

Ca2W2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–3.05 Å. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.79 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to five O2- atoms to form distorted corner-sharing WO5 square pyramids. There are a spread of W–O bond distances ranging from 2.01–2.39 Å. In the second W3+ site, W3+ is bonded to five O2- atoms to form distorted corner-sharing WO5 square pyramids. There are a spread of W–O bond distances ranging from 1.99–2.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent W3+ atoms to form edge-sharing OCa4W2 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two W3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two W3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two equivalent W3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two equivalent W3+ atoms. In the sixth O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent W3+ atoms to form edge-sharing OCa4W2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaW2O5 by Materials Project

CaW2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.50 Å. There are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.89–2.26 Å. In the second W4+ site, W4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.89–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two W4+ atoms to form distorted corner-sharing OCa2W2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one W4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one W4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2W2O15 by Materials Project

K2W2O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.65–3.13 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.68–3.08 Å. There are two inequivalent W sites. In the first W site, W is bonded to five O atoms to form distorted corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.77–2.12 Å. In the second W site, W is bonded to seven O atoms to form distorted WO7 pentagonal bipyramids that share a cornercorner with one OK2WO tetrahedra and a cornercorner with one WO5 trigonal bipyramid. There are a spread of W–O bond distances ranging from 1.81–2.22 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one W atom. In the second O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. In the fourth O site, O is bonded in a distorted water-like geometry to one W and one O atom. The O–O bond length is 1.34 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one O atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one O atom. The O–O bond length is 1.33 Å. In the seventh O site, O is bonded in a trigonal planar geometry to one K, one W, and one O atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one W and one O atom. The O–O bond length is 1.36 Å. In the ninth O site, O is bonded in a distorted T-shaped geometry to one K, one W, and one O atom. In the tenth O site, O is bonded to two K, one W, and one O atom to form distorted OK2WO tetrahedra that share a cornercorner with one WO7 pentagonal bipyramid. The O–O bond length is 1.35 Å. In the eleventh O site, O is bonded in a 2-coordinate geometry to one W and one O atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one W atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one K and one W atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one K and one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2W2O9 by Materials Project

Gd2W2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.62 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.39–2.72 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. 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 five O2- atoms to form corner-sharing WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of W–O bond distances ranging from 1.84–1.94 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two W6+ atoms. In the third O2- site, O2- is bonded to three Gd3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OGd3W trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two W6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one W6+ atom. In the seventh O2- site, O2- is bonded to three Gd3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OGd3W tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2W2O9 by Materials Project

Y2W2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.67 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.56 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. 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 five O2- atoms to form corner-sharing WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of W–O bond distances ranging from 1.84–1.94 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Y3+ and two W6+ atoms. In the third O2- site, O2- is bonded to three Y3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing OY3W trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two W6+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one W6+ atom. In the seventh O2- site, O2- is bonded to three Y3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing OY3W tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2W2O9 by Materials Project

Dy2W2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.61 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.35–2.61 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.18 Å. In the second W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of W–O bond distances ranging from 1.84–1.94 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two W6+ atoms. In the third O2- site, O2- is bonded to three Dy3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing ODy3W trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two W6+ atoms. 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 to three Dy3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing ODy3W tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WO3 by Materials Project

WO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two WO3 sheets oriented in the (0, 0, 1) direction. W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There is two shorter (1.81 Å) and three longer (2.05 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WO3 by Materials Project

WO3 crystallizes in the hexagonal P6_3cm space group. The structure is two-dimensional and consists of two WO3 sheets oriented in the (0, 0, 1) direction. W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent W6+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent W6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YWO3 by Materials Project

YWO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.64 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.56 Å. W3+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 2.10–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent W3+ atoms to form distorted OYW3 trigonal pyramids that share corners with six equivalent OY3W tetrahedra, corners with six OYW3 trigonal pyramids, and edges with three equivalent OY3W tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent W3+ atoms to form distorted OYW3 trigonal pyramids that share corners with six equivalent OY3W tetrahedra, corners with six equivalent OYW3 trigonal pyramids, and edges with three equivalent OY3W tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one W3+ atom to form OY3W tetrahedra that share corners with ten OY3W tetrahedra, corners with four equivalent OYW3 trigonal pyramids, edges with three equivalent OY3W tetrahedra, and an edgeedge with one OYW3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one W3+ atom to form OY3W tetrahedra that share corners with ten OY3W tetrahedra, corners with two equivalent OYW3 trigonal pyramids, edges with three equivalent OY3W tetrahedra, and edges with two equivalent OYW3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2W2O9 by Materials Project

Gd2W2O9 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Gd–O bond distances ranging from 2.12–2.41 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.63 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.69 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.83–1.90 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There is two shorter (1.92 Å) and four longer (1.94 Å) W–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Gd3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Gd3+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Li3Ho3(WO4)8 by Materials Project

Li3Ba2Ho3(WO4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 1.97–2.54 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 1.98–2.50 Å. In the third Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.29–2.64 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.26 Å. There are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.51 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.45 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.50 Å. There are eight inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.82–1.84 Å. In the second W6+ site, W6+ is bonded to five O2- atoms to form distorted corner-sharing WO5 tetrahedra. There are a spread of W–O bond distances ranging from 1.79–2.40 Å. In the third W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.82–1.85 Å. In the fourth W6+ site, W6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.88 Å. In the fifth W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.81–1.87 Å. In the sixth W6+ site, W6+ is bonded to four O2- atoms to form distorted corner-sharing WO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.80–1.89 Å. In the seventh W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.81–1.85 Å. In the eighth W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.88 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one W6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ho3+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Ho3+, and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ho3+, and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one W6+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one W6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one W6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one W6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one W6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one W6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Ho3+, and one W6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ho3+, and one W6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Ho3+, and one W6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ba2+, and two W6+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom.

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