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DOE OSTI2020

Materials Data on ZnWO4 by Materials Project

ZnWO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight equivalent ZnO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of W–O bond distances ranging from 1.84–2.13 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are four shorter (2.09 Å) and two longer (2.22 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnWO4 by Materials Project

ZnWO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 pentagonal pyramids. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. Zn2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and three equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one W6+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent W6+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnW5O7 by Materials Project

W5ZnO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent W+2.40+ sites. In the first W+2.40+ site, W+2.40+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.12–2.45 Å. In the second W+2.40+ site, W+2.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 2.11–2.67 Å. In the third W+2.40+ site, W+2.40+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All W–O bond lengths are 2.53 Å. Zn2+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.18 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four W+2.40+ and one Zn2+ atom to form distorted OZnW4 trigonal bipyramids that share a cornercorner with one OZnW4 trigonal bipyramid, edges with two equivalent OZn2W2 tetrahedra, and edges with two equivalent OZnW4 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent W+2.40+ and two equivalent Zn2+ atoms to form OZn2W2 tetrahedra that share corners with two equivalent OZn2W2 tetrahedra and edges with four equivalent OZnW4 trigonal bipyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to six W+2.40+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+2.40+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zn2W3O8 by Materials Project

W3Zn2O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four equivalent WO6 octahedra. There are four shorter (2.07 Å) and two longer (2.22 Å) W–O bond lengths. In the second W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.01–2.14 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three W4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two W4+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zn2W2O5 by Materials Project

W2Zn2O5 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of two W2Zn2O5 sheets oriented in the (0, 0, 1) direction. W3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.00–2.05 Å. Zn2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is two shorter (1.93 Å) and one longer (1.99 Å) Zn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one W3+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent W3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnWO3 by Materials Project

WZnO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of W–O bond distances ranging from 2.02–2.15 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of W–O bond distances ranging from 2.02–2.15 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with eight WO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–80°. There are a spread of Zn–O bond distances ranging from 2.03–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two W4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2W2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W4+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnW2O5 by Materials Project

ZnW2O5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one W2O5 sheet oriented in the (0, 1, 0) direction and two zinc molecules. In the W2O5 sheet, there are three inequivalent W4+ sites. In the first W4+ site, W4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.09 Å. In the second W4+ site, W4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.09 Å. In the third W4+ site, W4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two W4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. The O–W bond length is 2.08 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. Both O–W bond lengths are 2.09 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to one W4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one W4+ atom. The O–W bond length is 1.73 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one W4+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one W4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnWO3 by Materials Project

WZnO3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of W–O bond distances ranging from 1.95–2.05 Å. Zn2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.11–2.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to two equivalent W4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent W4+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent W4+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zn(WO2)2 by Materials Project

Zn(WO2)2 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four WO4 trigonal pyramids, edges with three WO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.17–2.23 Å. In the second W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with six WO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of W–O bond distances ranging from 2.03–2.29 Å. In the third W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent WO4 trigonal pyramids, edges with two ZnO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.11–2.21 Å. In the fourth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four WO4 trigonal pyramids, edges with three WO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.07–2.19 Å. In the fifth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO4 trigonal pyramids, edges with two equivalent WO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.12–2.22 Å. In the sixth W3+ site, W3+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.04 Å) W–O bond lengths. In the seventh W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO4 trigonal pyramids, edges with two equivalent WO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.12–2.24 Å. In the eighth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with three WO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.14–2.22 Å. In the ninth W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with six WO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–69°. There are a spread of W–O bond distances ranging from 2.00–2.48 Å. In the tenth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with three WO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.14–2.24 Å. In the eleventh W3+ site, W3+ is bonded in a trigonal planar geometry to three O2- atoms. All W–O bond lengths are 2.02 Å. In the twelfth W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with three ZnO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of W–O bond distances ranging from 2.07–2.38 Å. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Zn–O bond distances ranging from 2.04–2.16 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six WO4 trigonal pyramids, edges with two ZnO6 octahedra, and edges with four WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.29 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four WO4 trigonal pyramids, an edgeedge with one ZnO6 octahedra, and edges with five WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.29 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share edges with two ZnO6 octahedra and edges with four WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.22 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three WO4 trigonal pyramids, edges with two ZnO6 octahedra, and edges with four WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.27 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, an edgeedge with one ZnO6 octahedra, and edges with five WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.36 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two W3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the tenth O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form distorted corner-sharing OZnW3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three W3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the twenty-first O2- site, O2- is bonded to four W3+ atoms to form distorted corner-sharing OW4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two W3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zn(WO2)2 by Materials Project

Zn(WO2)2 is Ilmenite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO4 tetrahedra, corners with three ZnO4 tetrahedra, a cornercorner with one WO4 trigonal pyramid, edges with two equivalent ZnO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.15–2.23 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent WO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four WO6 octahedra. There are two shorter (2.16 Å) and four longer (2.18 Å) W–O bond lengths. In the third W3+ site, W3+ is bonded to four O2- atoms to form distorted WO4 trigonal pyramids that share corners with six WO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–80°. There are a spread of W–O bond distances ranging from 2.00–2.48 Å. In the fourth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, corners with three WO4 trigonal pyramids, edges with three WO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.12–2.20 Å. In the fifth W3+ site, W3+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–73°. There are a spread of W–O bond distances ranging from 2.04–2.29 Å. In the sixth W3+ site, W3+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (2.02 Å) and one longer (2.10 Å) W–O bond lengths. In the seventh W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO4 trigonal pyramids, edges with two equivalent WO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.11–2.23 Å. In the eighth W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with six WO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–82°. There are a spread of W–O bond distances ranging from 2.01–2.51 Å. In the ninth W3+ site, W3+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with three WO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.11–2.35 Å. In the tenth W3+ site, W3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.02 Å) and one longer (2.04 Å) W–O bond lengths. In the eleventh W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent WO4 trigonal pyramids, edges with two ZnO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.11–2.20 Å. In the twelfth W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with three ZnO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–76°. There are a spread of W–O bond distances ranging from 2.02–2.32 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Zn–O bond distances ranging from 2.02–2.06 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent WO4 tetrahedra, corners with three ZnO4 tetrahedra, a cornercorner with one WO4 trigonal pyramid, and edges with six WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.23 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Zn–O bond distances ranging from 2.00–2.09 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one WO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, corners with three WO4 trigonal pyramids, an edgeedge with one ZnO6 octahedra, and edges with five WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.27 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with three WO4 trigonal pyramids, edges with two ZnO6 octahedra, and edges with four equivalent WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.14 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six WO4 trigonal pyramids, edges with two ZnO6 octahedra, and edges with four WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.57 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, an edgeedge with one ZnO6 octahedra, and edges with five WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.28 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share edges with two ZnO6 octahedra and edges with four WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.20 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent W3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to four W3+ atoms to form a mixture of distorted corner and edge-sharing OW4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form distorted OZnW3 trigonal pyramids that share corners with two equivalent OZnW3 trigonal pyramids and an edgeedge with one OW4 trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded to two W3+ and two Zn2+ atoms to form distorted OZn2W2 trigonal pyramids that share a cornercorner with one OZnW3 tetrahedra, corners with six OZn2W2 trigonal pyramids, and an edgeedge with one OZn2W2 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three W3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent W3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form distorted corner-sharing OZnW3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form distorted OZnW3 tetrahedra that share a cornercorner with one OZnW3 tetrahedra, corners with six OZn2W2 trigonal pyramids, and edges with three OZnW3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two W3+ and two Zn2+ atoms to form distorted OZn2W2 trigonal pyramids that share corners with two OZnW3 tetrahedra, corners with six OZn2W2 trigonal pyramids, edges with two OZnW3 tetrahedra, and an edgeedge with one OZn2W2 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to two W3+ and two Zn2+ atoms to form distorted OZn2W2 trigonal pyramids that share corners with two OZnW3 tetrahedra, corners with six OZn2W2 trigonal pyramids, an edgeedge with one OZnW3 tetrahedra, and edges with two OZnW3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two equivalent W3+ and two Zn2+ atoms to form distorted OZn2W2 tetrahedra that share corners with four equivalent OZnW3 trigonal pyramids, an edgeedge with one OZnW3 tetrahedra, and edges with two equivalent OZn2W2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form distorted OZnW3 trigonal pyramids that share corners with four equivalent OZn2W2 trigonal pyramids, an edgeedge with one OZnW3 tetrahedra, and edges with two equivalent OZn2W2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form distorted OZnW3 tetrahedra that share a cornercorner with one OZnW3 tetrahedra, corners with six OZn2W2 trigonal pyramids, an edgeedge with one OZn2W2 tetrahedra, and edges with two equivalent OZn2W2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four W3+ atoms. In the twenty-third O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form OZnW3 trigonal pyramids that share corners with three OZn2W2 tetrahedra, corners with five OZn2W2 trigonal pyramids, and an edgeedge with one OZnW3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent W3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnW2O7 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zn2W3O8 by Materials Project

W3Zn2O8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with three equivalent ZnO4 trigonal pyramids, an edgeedge with one ZnO6 octahedra, and edges with four equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of W–O bond distances ranging from 2.07–2.14 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent WO6 octahedra, corners with three equivalent ZnO4 trigonal pyramids, and edges with three equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.06 Å) and three longer (2.33 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 trigonal pyramids that share corners with three equivalent ZnO6 octahedra and corners with nine equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are three shorter (2.01 Å) and one longer (2.15 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W4+ and one Zn2+ atom. In the second O2- site, O2- is bonded to two equivalent W4+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2W2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent W4+ atoms. In the fourth O2- site, O2- is bonded to three equivalent W4+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnW3 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zn(W18O49)2 by Materials Project

Zn(W18O49)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eighteen inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of W–O bond distances ranging from 1.82–2.15 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of W–O bond distances ranging from 1.82–2.13 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–27°. There are a spread of W–O bond distances ranging from 1.84–2.06 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–27°. There are a spread of W–O bond distances ranging from 1.84–2.07 Å. In the fifth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–49°. There are a spread of W–O bond distances ranging from 1.93–2.22 Å. In the sixth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–49°. There are a spread of W–O bond distances ranging from 1.93–2.23 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of W–O bond distances ranging from 1.83–2.09 Å. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–37°. There are a spread of W–O bond distances ranging from 1.83–2.05 Å. In the ninth W site, W is bonded to seven O atoms to form WO7 pentagonal bipyramids that share corners with two equivalent WO7 pentagonal bipyramids and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 1.93–2.13 Å. In the tenth W site, W is bonded to seven O atoms to form WO7 pentagonal bipyramids that share corners with two equivalent WO7 pentagonal bipyramids and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 1.93–2.12 Å. In the eleventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–38°. There are a spread of W–O bond distances ranging from 1.93–2.09 Å. In the twelfth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–36°. There are a spread of W–O bond distances ranging from 1.93–2.12 Å. In the thirteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of W–O bond distances ranging from 1.87–2.04 Å. In the fourteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–26°. There are a spread of W–O bond distances ranging from 1.83–2.11 Å. In the fifteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–38°. There are a spread of W–O bond distances ranging from 1.85–2.07 Å. In the sixteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–38°. There are a spread of W–O bond distances ranging from 1.84–2.10 Å. In the seventeenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra, an edgeedge with one WO6 octahedra, and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of W–O bond distances ranging from 1.93–2.08 Å. In the eighteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra, an edgeedge with one WO6 octahedra, and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of W–O bond distances ranging from 1.93–2.09 Å. Zn is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.26 Å. There are sixty-one inequivalent O sites. In the first O site, O is bonded in a linear geometry to two W atoms. In the second O site, O is bonded in a linear geometry to two equivalent W atoms. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the tenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eleventh O site, O is bonded in a linear geometry to two W atoms. In the twelfth O site, O is bonded in a linear geometry to two W atoms. In the thirteenth O site, O is bonded in a linear geometry to two W atoms. In the fourteenth O site, O is bonded in a linear geometry to two W atoms. In the fifteenth O site, O is bonded in a linear geometry to two W atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the eighteenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the nineteenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the twentieth O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-first O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the twenty-fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-sixth O site, O is bonded in a T-shaped geometry to two equivalent W and one Zn atom. In the twenty-seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the thirtieth O site, O is bonded in a linear geometry to two equivalent W atoms. In the thirty-first O site, O is bonded in a linear geometry to two equivalent W atoms. In the thirty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms. In the thirty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms. In the thirty-fourth O site, O is bonded in a linear geometry to two W atoms. In the thirty-fifth O site, O is bonded in a linear geometry to two W atoms. In the thirty-sixth O site, O is bonded in a linear geometry to two W atoms. In the thirty-seventh O site, O is bonded in a distorted T-shaped geometry to two W and one Zn atom. In the thirty-eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the thirty-ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fortieth O site, O is bonded in a linear geometry to two equivalent W atoms. In the forty-first O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the forty-second O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the forty-third O site, O is bonded in a linear geometry to two W atoms. In the forty-fourth O site, O is bonded in a linear geometry to two W atoms. In the forty-fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the forty-sixth O site, O is bonded in a linear geometry to two equivalent W atoms. In the forty-seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the forty-eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the forty-ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fiftieth O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the fifty-first O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the fifty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms. In the fifty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms. In the fifty-fourth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifty-fifth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifty-sixth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifty-seventh O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifty-eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifty-ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the sixtieth O site, O is bonded in a T-shaped geometry to two equivalent W and one Zn atom. In the sixty-first O site, O is bonded in a linear geometry to two W atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnWO4 by Materials Project

ZnWO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. W6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of W–O bond distances ranging from 1.91–2.26 Å. Zn2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent W6+ and three equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent W6+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to two equivalent W6+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2W2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent W6+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnWO4 by Materials Project

36 MATERIALS SCIENCE↗