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DOE OSTI2020

Materials Data on W3C by Materials Project

CW3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded to eight W and four equivalent C atoms to form distorted WW8C4 cuboctahedra that share corners with twelve equivalent WW8C4 cuboctahedra, edges with eight equivalent WW8C4 cuboctahedra, edges with eight equivalent CW12 cuboctahedra, faces with four equivalent CW12 cuboctahedra, and faces with ten equivalent WW8C4 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.87 Å) W–W bond lengths. All W–C bond lengths are 2.87 Å. In the second W site, W is bonded in a square co-planar geometry to eight equivalent W and four equivalent C atoms. All W–C bond lengths are 2.50 Å. C is bonded to twelve W atoms to form distorted CW12 cuboctahedra that share corners with four equivalent CW12 cuboctahedra, edges with eight equivalent CW12 cuboctahedra, edges with sixteen equivalent WW8C4 cuboctahedra, faces with four equivalent CW12 cuboctahedra, and faces with eight equivalent WW8C4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(WO2)2 by Materials Project

Ca(WO2)2 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Ca–O bond distances ranging from 2.27–2.33 Å. In the second Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Ca–O bond distances ranging from 2.23–2.34 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent CaO4 tetrahedra and edges with six WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.40 Å. In the fourth Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve WO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Ca–O bond distances ranging from 2.25–2.39 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent WO4 trigonal pyramids, and edges with six WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.41 Å. In the sixth Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve WO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ca–O bond distances ranging from 2.26–2.33 Å. 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 three CaO4 tetrahedra, a cornercorner with one WO4 trigonal pyramid, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.17–2.30 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three CaO4 tetrahedra, a cornercorner with one WO4 trigonal pyramid, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.17–2.27 Å. In the third W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five CaO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.17–2.29 Å. In the fourth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three CaO4 tetrahedra, a cornercorner with one WO4 trigonal pyramid, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.02–2.21 Å. In the fifth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five CaO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.16–2.25 Å. In the sixth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CaO4 tetrahedra and edges with six WO6 octahedra. There are a spread of W–O bond distances ranging from 2.16–2.24 Å. In the seventh W3+ site, W3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.04–2.29 Å. In the eighth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four CaO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, an edgeedge with one CaO6 octahedra, and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.17–2.23 Å. In the ninth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five CaO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.05–2.19 Å. In the tenth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four CaO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, an edgeedge with one CaO6 octahedra, and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.17–2.26 Å. In the eleventh W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four CaO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, an edgeedge with one CaO6 octahedra, and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.17–2.22 Å. In the twelfth W3+ site, W3+ is bonded to four O2- atoms to form distorted WO4 trigonal pyramids that share corners with three equivalent CaO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–75°. There are a spread of W–O bond distances ranging from 2.03–2.60 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two W3+ atoms to form distorted OCa2W2 trigonal pyramids that share a cornercorner with one OCaW3 tetrahedra, corners with four OCa2W2 trigonal pyramids, an edgeedge with one OCaW3 tetrahedra, and edges with two OCa2W2 trigonal pyramids. In the second O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form a mixture of distorted edge and corner-sharing OCaW3 tetrahedra. In the third O2- site, O2- is bonded to two Ca2+ and two W3+ atoms to form distorted OCa2W2 trigonal pyramids that share a cornercorner with one OCaW3 tetrahedra, corners with four OCa2W2 trigonal pyramids, an edgeedge with one OCaW3 tetrahedra, and edges with two OCa2W2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Ca2+ and two W3+ atoms to form distorted OCa2W2 trigonal pyramids that share a cornercorner with one OCaW3 tetrahedra, corners with four OCa2W2 trigonal pyramids, an edgeedge with one OCaW3 tetrahedra, and edges with two OCa2W2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Ca2+ and two W3+ atoms to form distorted OCa2W2 trigonal pyramids that share corners with five OCaW3 tetrahedra, corners with four OW4 trigonal pyramids, an edgeedge with one OCaW3 tetrahedra, and edges with two OCa2W2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the seventh O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form distorted OCaW3 tetrahedra that share corners with nine OCaW3 tetrahedra, corners with three equivalent OW4 trigonal pyramids, and edges with three OCa2W2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two W3+ atoms. In the ninth O2- site, O2- is bonded to four W3+ atoms to form distorted OW4 trigonal pyramids that share corners with three equivalent OCaW3 tetrahedra and corners with six OCa2W2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ca2+ and two W3+ atoms to form distorted OCa2W2 trigonal pyramids that share corners with five OCaW3 tetrahedra, corners with four OW4 trigonal pyramids, an edgeedge with one OCaW3 tetrahedra, and edges with two OCa2W2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Ca2+ and two W3+ atoms to form distorted OCa2W2 trigonal pyramids that share corners with five OCaW3 tetrahedra, corners with four OW4 trigonal pyramids, an edgeedge with one OCaW3 tetrahedra, and edges with two OCa2W2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the thirteenth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form a mixture of distorted edge and corner-sharing OCaW3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form distorted OCaW3 tetrahedra that share corners with eight OCaW3 tetrahedra, corners with four OCa2W2 trigonal pyramids, edges with two OCaW3 tetrahedra, and an edgeedge with one OW4 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form distorted OCaW3 tetrahedra that share corners with eight OCaW3 tetrahedra, corners with four OCa2W2 trigonal pyramids, edges with two OCaW3 tetrahedra, and an edgeedge with one OW4 trigonal pyramid. In the sixteenth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form distorted OCaW3 tetrahedra that share corners with three equivalent OCaW3 tetrahedra, corners with three OCa2W2 trigonal pyramids, and edges with three OCaW3 tetrahedra. In the seventeenth O2- site, O2- is bonded to four W3+ atoms to form distorted OW4 trigonal pyramids that share corners with three equivalent OCaW3 tetrahedra, corners with six OCa2W2 trigonal pyramids, and edges with three OCaW3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form a mixture of distorted edge and corner-sharing OCaW3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form a mixture of distorted edge and corner-sharing OCaW3 tetrahedra. In the twentieth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form distorted OCaW3 tetrahedra that share corners with eight OCaW3 tetrahedra, corners with four OCa2W2 trigonal pyramids, edges with two OCaW3 tetrahedra, and an edgeedge with one OW4 trigonal pyramid. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the twenty-third O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form distorted corner-sharing OCaW3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WO2 by Materials Project

WO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.00–2.32 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.18–2.25 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.06–2.19 Å. In the fourth W4+ site, W4+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 1.90–2.29 Å. In the fifth W4+ site, W4+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.07–2.18 Å. In the sixth W4+ site, W4+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 1.98–2.31 Å. In the seventh W4+ site, W4+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.95–2.11 Å. In the eighth W4+ site, W4+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.02–2.21 Å. In the ninth W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.04–2.19 Å. In the tenth W4+ site, W4+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.16–2.23 Å. In the eleventh W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.04–2.20 Å. In the twelfth W4+ site, W4+ is bonded to four O2- atoms to form corner-sharing WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are three shorter (1.99 Å) and one longer (2.02 Å) W–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two W4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two W4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three W4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two W4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four W4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three W4+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three W4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ 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 Ca(WO2)2 by Materials Project

Ca(WO2)2 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are three shorter (2.28 Å) and one longer (2.35 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent WO4 trigonal pyramids, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.42 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one WO4 tetrahedra, corners with two equivalent CaO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, an edgeedge with one CaO6 octahedra, and edges with five WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.42 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent WO4 trigonal pyramids, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.41 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two WO4 trigonal pyramids, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.22–2.49 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with two equivalent WO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, an edgeedge with one CaO6 octahedra, and edges with five WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.41 Å. There are twelve inequivalent W3+ sites. In the first 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 CaO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with three CaO6 octahedra, and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 2.14–2.21 Å. In the second W3+ site, W3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 1.97–2.07 Å. In the third W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent WO4 tetrahedra, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.06–2.27 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 CaO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with three CaO6 octahedra, and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 2.18–2.24 Å. In the fifth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two WO4 trigonal pyramids, edges with two equivalent WO6 octahedra, and edges with four CaO6 octahedra. There are a spread of W–O bond distances ranging from 2.15–2.24 Å. In the sixth W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with six CaO6 octahedra and corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–70°. There are a spread of W–O bond distances ranging from 1.97–2.36 Å. In the seventh W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two WO4 trigonal pyramids, edges with two equivalent WO6 octahedra, and edges with four CaO6 octahedra. There are a spread of W–O bond distances ranging from 2.00–2.23 Å. In the eighth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with two equivalent WO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with three CaO6 octahedra, and edges with three WO6 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 CaO6 octahedra and corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 43–79°. There are a spread of W–O bond distances ranging from 2.07–2.35 Å. In the tenth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with two equivalent WO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with three CaO6 octahedra, and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 2.15–2.26 Å. In the eleventh W3+ site, W3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 1.97–2.04 Å. In the twelfth W3+ site, W3+ is bonded to four O2- atoms to form distorted WO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–75°. There are a spread of W–O bond distances ranging from 2.04–2.53 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 Ca2+ and two W3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the third O2- site, O2- is bonded to two Ca2+ and two W3+ atoms to form distorted OCa2W2 tetrahedra that share corners with two OCa2W2 tetrahedra, corners with four OCaW3 trigonal pyramids, and an edgeedge with one OCaW3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form distorted OCaW3 tetrahedra that share corners with two OCa2W2 tetrahedra, corners with four OCaW3 trigonal pyramids, and an edgeedge with one OCa2W2 tetrahedra. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ca2+ and one W3+ atom. In the tenth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form OCaW3 trigonal pyramids that share corners with four OCa2W2 tetrahedra and corners with two OCaW3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one W3+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the seventeenth O2- site, O2- is bonded to two Ca2+ and two W3+ atoms to form distorted OCa2W2 tetrahedra that share corners with two OCa2W2 tetrahedra and corners with four OCaW3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a trigonal pyramidal geometry to one Ca2+ and three W3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four W3+ atoms. In the twenty-second O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form distorted OCaW3 trigonal pyramids that share corners with four OCa2W2 tetrahedra, corners with two OCaW3 trigonal pyramids, and an edgeedge with one OCaW3 trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form distorted OCaW3 trigonal pyramids that share corners with four OCa2W2 tetrahedra, corners with two OCaW3 trigonal pyramids, and an edgeedge with one OCaW3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(WO2)2 by Materials Project

Ca(WO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Ca–O bond distances ranging from 2.20–2.32 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three WO4 tetrahedra, and edges with six WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.36 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Ca–O bond distances ranging from 2.22–2.32 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four WO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.44 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.39 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO4 tetrahedra, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.42 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five WO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.38 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO4 tetrahedra, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.41 Å. 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 three CaO4 tetrahedra, corners with three WO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.14–2.26 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent WO4 tetrahedra, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.15–2.29 Å. In the third W3+ site, W3+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with six CaO6 octahedra and corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of W–O bond distances ranging from 2.02–2.07 Å. In the fourth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four WO4 tetrahedra, edges with three CaO6 octahedra, and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 2.14–2.26 Å. In the fifth W3+ site, W3+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of W–O bond distances ranging from 2.08–2.16 Å. In the sixth W3+ site, W3+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with six CaO6 octahedra and corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 52–73°. There are a spread of W–O bond distances ranging from 2.14–2.19 Å. In the seventh W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO4 tetrahedra, edges with two equivalent WO6 octahedra, and edges with four CaO6 octahedra. There are a spread of W–O bond distances ranging from 2.15–2.24 Å. In the eighth W3+ site, W3+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with six CaO6 octahedra and corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of W–O bond distances ranging from 2.12–2.20 Å. In the ninth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five WO4 tetrahedra, edges with three CaO6 octahedra, and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 2.15–2.24 Å. In the tenth W3+ site, W3+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with six CaO6 octahedra and corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are one shorter (2.04 Å) and three longer (2.09 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 CaO4 tetrahedra, corners with three equivalent WO4 tetrahedra, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.14–2.23 Å. In the twelfth W3+ site, W3+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of W–O bond distances ranging from 2.07–2.38 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 Ca2+ and two W3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two equivalent W3+ atoms. In the third O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form distorted OCaW3 trigonal pyramids that share a cornercorner with one OW4 tetrahedra and a cornercorner with one OCa2W2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four W3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two W3+ atoms to form distorted OCa2W2 trigonal pyramids that share a cornercorner with one OCaW3 tetrahedra, a cornercorner with one OCa2W2 trigonal pyramid, an edgeedge with one OCaW3 tetrahedra, and an edgeedge with one OCa2W2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the ninth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form a mixture of distorted corner and edge-sharing OCaW3 tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal pyramidal geometry to one Ca2+ and three W3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two W3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent W3+ atoms to form distorted OCa2W2 trigonal pyramids that share corners with two equivalent OW4 tetrahedra and a cornercorner with one OCaW3 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the twenty-second O2- site, O2- is bonded to four W3+ atoms to form distorted corner-sharing OW4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms.

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 Mg(WO2)2 by Materials Project

Mg(WO2)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Mg–O bond distances ranging from 2.02–2.06 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent WO4 tetrahedra, corners with three MgO4 tetrahedra, a cornercorner with one WO4 trigonal pyramid, and edges with six WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one WO4 tetrahedra, corners with two equivalent MgO4 tetrahedra, corners with three WO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three WO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four equivalent WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.16 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.19 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.24 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share edges with two MgO6 octahedra and edges with four WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. 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 MgO4 tetrahedra, a cornercorner with one WO4 trigonal pyramid, edges with two equivalent MgO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.16–2.21 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent WO4 tetrahedra, edges with two MgO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.18–2.22 Å. In the third W3+ site, W3+ is bonded to four O2- atoms to form distorted WO4 trigonal pyramids that share corners with six MgO6 octahedra and corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–71°. There are a spread of W–O bond distances ranging from 2.03–2.31 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 MgO4 tetrahedra, corners with three WO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 2.16–2.24 Å. In the fifth W3+ site, W3+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of W–O bond distances ranging from 2.09–2.22 Å. In the sixth W3+ site, W3+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (2.01 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 MgO6 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 MgO6 octahedra and corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–70°. There are a spread of W–O bond distances ranging from 2.01–2.27 Å. In the ninth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 2.13–2.22 Å. In the tenth W3+ site, W3+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (2.02 Å) and one longer (2.03 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 MgO4 tetrahedra, corners with three equivalent WO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.06–2.11 Å. In the twelfth W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with three MgO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–70°. There are a spread of W–O bond distances ranging from 2.11–2.29 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent W3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four W3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent W3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three W3+ atoms to form distorted corner-sharing OMgW3 tetrahedra. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent W3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the twenty-first O2- site, O2- is bonded to one Mg2+ and three W3+ atoms to form distorted corner-sharing OMgW3 tetrahedra. In the twenty-second O2- site, O2- is bonded to four W3+ atoms to form distorted corner-sharing OW4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W3O10 by Materials Project

W3O10 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of W–O bond distances ranging from 1.86–2.03 Å. In the second W site, W is bonded to six O atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of W–O bond distances ranging from 1.74–2.25 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two 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 single-bond geometry to one W atom. In the fifth O site, O is bonded in a single-bond geometry to one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs19(W2N5)6 by Materials Project

Cs19(W2N5)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. There are one shorter (3.09 Å) and one longer (3.11 Å) Cs–N bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. There are one shorter (3.10 Å) and one longer (3.17 Å) Cs–N bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.29–3.63 Å. In the fourth Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Cs–N bond lengths are 3.14 Å. There are two inequivalent W+5.92+ sites. In the first W+5.92+ site, W+5.92+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.92 Å. In the second W+5.92+ site, W+5.92+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.92 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to two Cs1+ and two equivalent W+5.92+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to one Cs1+ and two equivalent W+5.92+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one W+5.92+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one W+5.92+ atom. In the fifth N3- site, N3- is bonded in a distorted linear geometry to one Cs1+ and two W+5.92+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3(W10C3)2 by Materials Project

Cr3(W10C3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 3-coordinate geometry to one Cr and two equivalent C atoms. The W–Cr bond length is 2.75 Å. Both W–C bond lengths are 2.33 Å. In the second W site, W is bonded to one Cr and three equivalent C atoms to form a mixture of edge and corner-sharing WCrC3 tetrahedra. The W–Cr bond length is 2.63 Å. All W–C bond lengths are 2.29 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to twelve equivalent W atoms. In the second Cr site, Cr is bonded in a distorted tetrahedral geometry to four equivalent W atoms. C is bonded in a 8-coordinate geometry to eight W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WO4 by Materials Project

WO4 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two WO4 clusters. there are two inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.34 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.20 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one W atom. In the second O site, O is bonded in a distorted T-shaped geometry to three W atoms. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifth O site, O is bonded in a single-bond geometry to one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W4NO12 by Materials Project

(WO3)8N2 crystallizes in the trigonal P-31m space group. The structure is three-dimensional and consists of three ammonia molecules and one WO3 framework. In the WO3 framework, there are two inequivalent W+5.25+ sites. In the first W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. In the second W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.25+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.25+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.25+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.25+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3B4W3 by Materials Project

Ta3W3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to six W and four B atoms. There are a spread of Ta–W bond distances ranging from 2.77–2.80 Å. There are a spread of Ta–B bond distances ranging from 2.47–2.50 Å. In the second Ta site, Ta is bonded in a distorted hexagonal planar geometry to six B atoms. There are four shorter (2.42 Å) and two longer (2.48 Å) Ta–B bond lengths. There are two inequivalent W sites. In the first W site, W is bonded in a 10-coordinate geometry to four equivalent Ta and six B atoms. There are four shorter (2.43 Å) and two longer (2.47 Å) W–B bond lengths. In the second W site, W is bonded in a 10-coordinate geometry to four equivalent Ta and six B atoms. There are a spread of W–B bond distances ranging from 2.39–2.47 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to two equivalent Ta, six W, and one B atom. The B–B bond length is 1.93 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Ta, four equivalent W, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to four Ta, four W, and one B atom. The B–B bond length is 1.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta(Si5W2)2 by Materials Project

Ta(W2Si5)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta5+ is bonded in a distorted q6 geometry to ten Si+1.60- atoms. There are eight shorter (2.67 Å) and two longer (2.69 Å) Ta–Si bond lengths. There are two inequivalent W+2.75+ sites. In the first W+2.75+ site, W+2.75+ is bonded in a distorted q6 geometry to ten Si+1.60- atoms. There are five shorter (2.63 Å) and five longer (2.65 Å) W–Si bond lengths. In the second W+2.75+ site, W+2.75+ is bonded in a distorted q6 geometry to ten Si+1.60- atoms. There are eight shorter (2.64 Å) and two longer (2.65 Å) W–Si bond lengths. There are five inequivalent Si+1.60- sites. In the first Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to four equivalent Ta5+, one W+2.75+, and five Si+1.60- atoms. There are four shorter (2.64 Å) and one longer (2.74 Å) Si–Si bond lengths. In the second Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to five W+2.75+ and five Si+1.60- atoms. There are one shorter (2.62 Å) and four longer (2.65 Å) Si–Si bond lengths. In the third Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to five equivalent W+2.75+ and five Si+1.60- atoms. There are one shorter (2.62 Å) and four longer (2.66 Å) Si–Si bond lengths. In the fourth Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to five W+2.75+ and five Si+1.60- atoms. In the fifth Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to one Ta5+, four equivalent W+2.75+, and five Si+1.60- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Growth and Characterization of Epitaxial FeWO 4 Thin Films with Controlled Oxygen Stoichiometry

Here, we report the growth of single-phase epitaxial FeWO 4 thin films, using plasma-assisted molecular beam epitaxy, and investigate structural, optical, and electronic properties. The FeWO 4 films grow in (100) orientation on c-plane sapphire (0001) substrates and exhibit 3 rotational twin variants where FeWO 4 [001] is aligned to sapphire [100] equivalent in-plane directions. X-ray diffraction measurements indicate that the epitaxial FeWO 4 (100) structure is optimized when 80-100 W of rf power is applied to an atomic oxygen source during growth, yielding films with minimal strain and impurity phases or other orientations. In films grown with 120 W of rf power, FeWO 4 crystallites develop inhomogeneous and homogeneous strains and are potentially contaminated with Fe 3+ oxide phase impurities. In films grown with 60 W of rf power, FeWO 4 crystallites do not form fully epitaxial layers. X-ray photoelectron spectroscopy indicates that the structural changes are correlated with the Fe 3+ /Fe 2+ oxidation state ratio increasing from 0.6-1.4 with rf power from 60-120 W. X-ray fluorescence spectroscopy indicates that the Fe/W composition ratio is also increasing from 1.1-1.8 with rf power from 60-120 W. Ultraviolet and visible optical absorption spectra indicate a 1.8 ± 0.1 eV band gap with an additional interband absorption feature at 3.1 ± 0.1 eV in the 80-100 W films, with similar onsets observed in the 60 W films. In the 120 W films, the higher lying transition is shifted to 2.7 ± 0.1 eV due to the Fe 3+ enrichment. Electrical resistivity decreases over 2 orders of magnitude with oxidation from 10 4 -10 5 Ω cm in 60 W films to 120 ± 10 Ω cm in 120 W films. Thermopower measurements show p-type to n-type conductivity conversion when oxidation states shift from Fe 2+ majority in the 100 W films to Fe 3+ majority in the 120 W films. We conclude that electron polaron hopping driven by Fe 3+ is a dominant transport mechanism and a source of n-type conductivity in overoxidized FeWO 4 films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Proton-Catalyzed Interconversion of Tungsten(VI) Imido Isopropylidene and Propylene Complexes

Additions of two equivalents of (CF 3 ) 3 COH (R F9 OH) or (CF 3 ) 2 MeCOH (R F6 OH) to W(NAr) 2 R 2 complexes (Ar = 2,6-diisopropylphenyl, R = n-propyl or i-propyl) offer the opportunity to synthesize propylene or isopropylidene olefin metathesis-active complexes in the absence of free propylene. Propylene and isopropylidene complexes (W(NAr)(ArNH 2 )(OR F9 ) 2 (propylene) and W(NAr)(ArNH 2 )(OR F9 ) 2 (CMe 2 )) are formed at room temperature from both W(NAr) 2 (i-propyl) 2 and W(NAr) 2 (n-propyl) 2 complexes upon addition of two equivalents of R F9 OH; no W = CHCH 2 Me complexes are observed. Similar results are found for W(NAd) 2 (propyl) 2 complexes (Ad = 1-adamantyl). Both RNH 2 and RNH 2 B(C 6 F 5 ) 3 (R = Ar or Ad) catalyze the interconversion of propylene and isopropylidene complexes. Addition of R F6 OH to W(NAr) 2 R 2 or W(NAd) 2 R 2 complexes leads to mixtures that contain largely propylene complexes. Addition of (CF 3 )Me 2 COH (R F3 OH) to W(NAr) 2 (i-Pr) 2 yields only propylene complexes. One propylene complex, W(NAd)(OR F9 ) 2 (CH 2 ═CHMe)(dme), was isolated, structurally characterized, and found to react with AdNH 2 to reform W(NAd)(OR F9 ) 2 (CMe 2 )(AdNH 2 ). Furthermore, it is proposed that propylene and isopropylidene complexes interconvert through the formation of an intermediate isopropyl complex.

Alkyls↗
DOE OSTI2023

Time variability of ultra fast BAL outflows using SALT: C IV equivalent width analysis

We study the time variability (over ≤7.3 yr) of ultra fast outflows (UFOs) detected in a sample of 64 C IV broad absorption line (BAL) quasars (with 80 distinct BAL components) monitored using the Southern African Large Telescope. By comparing the properties of the quasar in our sample with those of a control sample of non-BAL quasars, we show that the distributions of black hole mass are different and the bolometric luminosities and optical photometric variations of UFO BAL quasars are slightly smaller compared to that of non-BAL quasars. The detection fraction of C IV equivalent width (W) variability (∼95 per cent), the fractional variability amplitude $\left(\frac{\Delta W}{W}\right)$ and the fraction of ‘highly variable’ BAL (i.e. $\big|$$\frac{\Delta W}{W}$$\big|$ > 0.67) components (∼33 per cent) are higher in our sample compared to the general BAL population. The scatter in $\frac{\Delta W}{W}$ and the fraction of ‘highly variable’ BALs increase with the time-scale probed. The $\frac{\Delta W}{W}$ distribution is asymmetric at large time scales. We attribute this to the BAL strengthening time-scales being shorter than the weakening time-scales. The BAL variability amplitude correlates strongly with the BAL properties compared to the quasar properties. BALs with low W, high-velocity, shallow profiles, and low-velocity width tend to show more variability. When multiple BAL components are present, a correlated variability is seen between low- and high-velocity components with the latter showing a larger amplitude variations. We find an anticorrelation between the fractional variations in the continuum flux and W. While this suggests photoionization induced variability, the scatter in continuum flux is much smaller than that of W.

79 ASTRONOMY AND ASTROPHYSICS↗