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DOE OSTI2020

Materials Data on Na5WO5 by Materials Project

Na5WO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with eight NaO5 square pyramids, a cornercorner with one WO5 trigonal bipyramid, edges with six NaO5 square pyramids, and edges with two equivalent WO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.75 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with six NaO5 square pyramids, corners with three equivalent WO5 trigonal bipyramids, edges with seven NaO5 square pyramids, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.39–2.54 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with eight NaO5 square pyramids, a cornercorner with one WO5 trigonal bipyramid, edges with six NaO5 square pyramids, and edges with two equivalent WO5 trigonal bipyramids. There are four shorter (2.32 Å) and one longer (2.54 Å) Na–O bond lengths. W5+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with nine NaO5 square pyramids and edges with eight NaO5 square pyramids. There are a spread of W–O bond distances ranging from 1.91–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one W5+ atom to form a mixture of distorted edge and corner-sharing ONa5W octahedra. The corner-sharing octahedra tilt angles range from 6–22°. In the second O2- site, O2- is bonded to five Na1+ and one W5+ atom to form a mixture of distorted edge and corner-sharing ONa5W octahedra. The corner-sharing octahedra tilt angles range from 8–22°. In the third O2- site, O2- is bonded to five Na1+ and one W5+ atom to form a mixture of distorted edge and corner-sharing ONa5W octahedra. The corner-sharing octahedra tilt angles range from 11–17°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4WO5 by Materials Project

Rb4WO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–2.98 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.08 Å. In the third Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 square pyramids that share a cornercorner with one WO5 trigonal bipyramid and edges with two equivalent WO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.77–3.06 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.33 Å. In the fifth Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with four WO5 trigonal bipyramids and an edgeedge with one WO5 trigonal bipyramid. There are a spread of Rb–O bond distances ranging from 2.78–3.34 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.06 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.20 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.30 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.43 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.39 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.12 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.49 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–42°. There are a spread of W–O bond distances ranging from 1.88–1.96 Å. In the second W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share a cornercorner with one RbO6 octahedra and edges with two equivalent RbO5 square pyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of W–O bond distances ranging from 1.89–1.96 Å. In the third W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share a cornercorner with one RbO6 octahedra, a cornercorner with one RbO5 square pyramid, and an edgeedge with one RbO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of W–O bond distances ranging from 1.87–1.97 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Si6(WO7)4 by Materials Project

Ca9Si6(WO7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with four CaO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Ca–O bond distances ranging from 2.20–2.68 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four SiO4 tetrahedra, a cornercorner with one WO5 trigonal bipyramid, and edges with four CaO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Ca–O bond distances ranging from 2.20–2.78 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two CaO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one WO5 trigonal bipyramid, an edgeedge with one CaO6 octahedra, and an edgeedge with one WO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Ca–O bond distances ranging from 2.38–2.53 Å. In the fifth Ca2+ site, Ca2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ca–O bond lengths are 2.16 Å. There are two inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one WO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 19–49°. There are a spread of W–O bond distances ranging from 1.93–2.25 Å. In the second W+3.50+ site, W+3.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.95–2.22 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 67–73°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–74°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the second O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si tetrahedra that share corners with two equivalent OCa3W tetrahedra, a cornercorner with one OCa3Si trigonal pyramid, and an edgeedge with one OCa3Si tetrahedra. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent W+3.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si trigonal pyramids that share corners with four OCa3W tetrahedra and an edgeedge with one OCa3Si trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two W+3.50+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one W+3.50+ atom. In the eleventh O2- site, O2- is bonded to three Ca2+ and one W+3.50+ atom to form distorted corner-sharing OCa3W tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two W+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one W+3.50+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg3(WO4)3 by Materials Project

LiMg3(WO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent WO5 trigonal bipyramids, edges with two equivalent LiO6 pentagonal pyramids, and edges with four equivalent WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 2.13–2.29 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent WO4 tetrahedra, corners with four equivalent WO5 trigonal bipyramids, and faces with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.09 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with three equivalent WO4 tetrahedra, corners with three equivalent WO5 trigonal bipyramids, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. There are two inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 28–64°. There is three shorter (1.81 Å) and one longer (1.84 Å) W–O bond length. In the second W+5.67+ site, W+5.67+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share corners with five MgO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two equivalent WO5 trigonal bipyramids, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–55°. There are a spread of W–O bond distances ranging from 1.84–2.37 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent W+5.67+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mg2+, and one W+5.67+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W+5.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one W+5.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one W+5.67+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one W+5.67+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one W+5.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4W11O35 by Materials Project

K4W11O35 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.43 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.35 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.11 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.09 Å. There are eleven inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of W–O bond distances ranging from 1.77–2.23 Å. In the second W6+ site, W6+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.89–1.98 Å. In the third W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.76–2.25 Å. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form corner-sharing WO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of W–O bond distances ranging from 1.76–1.88 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of W–O bond distances ranging from 1.77–2.25 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra, corners with two equivalent WO7 pentagonal bipyramids, and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of W–O bond distances ranging from 1.89–2.11 Å. In the seventh W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.76–1.94 Å. In the eighth W6+ site, W6+ is bonded to seven O2- atoms to form corner-sharing WO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of W–O bond distances ranging from 1.99–2.17 Å. In the ninth W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.85–2.15 Å. In the tenth W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.76–2.41 Å. In the eleventh W6+ site, W6+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.86–2.17 Å. There are thirty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two W6+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two W6+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two W6+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two W6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W6+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to one K1+ and two W6+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two W6+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two W6+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one W6+, and one O2- atom. The O–O bond length is 1.50 Å. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two W6+, and one O2- atom. The O–O bond length is 1.49 Å. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one O2- atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one W6+, and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two W6+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two W6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one O2- atom. The O–O bond length is 1.46 Å. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one W6+, and one O2- atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one W6+, and one O2- atom. The O–O bond length is 1.50 Å. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two W6+, and one O2- atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the thirty-third O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two W6+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W9O13 by Materials Project

W9O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent W+2.89+ sites. In the first W+2.89+ site, W+2.89+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent WO5 square pyramids and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 2.14–2.22 Å. In the second W+2.89+ site, W+2.89+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.04–2.56 Å. In the third W+2.89+ site, W+2.89+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.05–2.46 Å. In the fourth W+2.89+ site, W+2.89+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one WO5 square pyramid, and edges with two equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.97–2.18 Å. In the fifth W+2.89+ site, W+2.89+ is bonded to five O2- atoms to form distorted WO5 square pyramids that share corners with three WO6 octahedra and edges with two equivalent WO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–74°. There are a spread of W–O bond distances ranging from 1.91–2.20 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four W+2.89+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two W+2.89+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+2.89+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+2.89+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+2.89+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four W+2.89+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W+2.89+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W17O47 by Materials Project

W17O47 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are nine inequivalent W+5.53+ sites. In the first W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.96–2.18 Å. In the second W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.87–2.03 Å. In the third W+5.53+ site, W+5.53+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.14 Å. In the fourth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.93–2.11 Å. In the fifth W+5.53+ site, W+5.53+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.89–2.10 Å. In the sixth W+5.53+ site, W+5.53+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.88–2.14 Å. In the seventh W+5.53+ site, W+5.53+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.35 Å. In the eighth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.75–2.03 Å. In the ninth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.89–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one W+5.53+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one W+5.53+ and one O2- atom. The O–O bond length is 1.36 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one W+5.53+ and three O2- atoms. There is one shorter (1.43 Å) and two longer (1.97 Å) O–O bond length. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one W+5.53+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two W+5.53+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two W+5.53+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. Both O–O bond lengths are 1.92 Å. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three O2- atoms. In the twentieth O2- site, O2- is bonded in an L-shaped geometry to one W+5.53+ and one O2- atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three W+5.53+ atoms. In the twenty-third O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMoWO8 by Materials Project

ZrWMoO8 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent WO5 trigonal bipyramids. There are three shorter (2.10 Å) and three longer (2.15 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent WO5 trigonal bipyramids. There are three shorter (2.09 Å) and three longer (2.11 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent WO5 trigonal bipyramids. There are three shorter (2.07 Å) and three longer (2.13 Å) Zr–O bond lengths. W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of W–O bond distances ranging from 1.79–2.29 Å. Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.38 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(WO4)2 by Materials Project

ZrW2O8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent WO4 tetrahedra and corners with three equivalent WO5 trigonal bipyramids. There are three shorter (2.07 Å) and three longer (2.15 Å) Zr–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share corners with three equivalent ZrO6 octahedra and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of W–O bond distances ranging from 1.75–2.34 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. There is one shorter (1.78 Å) and three longer (1.82 Å) W–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Zr4+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6U2W4O21 by Materials Project

Rb6U2W4O21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.30 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.57 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.08 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.42 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.35 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.31 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.54 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.17 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.48 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.31 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.55 Å. There are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid, corners with three WO4 tetrahedra, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.84–2.49 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid and corners with four WO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.48 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid, corners with three WO4 tetrahedra, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.84–2.46 Å. In the fourth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid and corners with four WO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.84–2.50 Å. There are eight inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–1.85 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.78–1.84 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–1.83 Å. In the fifth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–1.83 Å. In the sixth W6+ site, W6+ is bonded to four O2- atoms to form distorted WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–1.87 Å. In the seventh W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–1.83 Å. In the eighth W6+ site, W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share edges with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–2.05 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two U6+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one U6+, and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two U6+, and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one U6+, and one W6+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one W6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one W6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one U6+, and one W6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one W6+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one W6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one U6+, and one W6+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one W6+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one W6+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Mg3Tl2(WO3)4 by Materials Project

(BaMgWTlO4)2Mg(WO2)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaMgWTlO4 sheets oriented in the (0, 0, 1) direction and two Mg(WO2)2 sheets oriented in the (0, 0, 1) direction. In each BaMgWTlO4 sheet, Ba2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are one shorter (2.47 Å) and four longer (2.90 Å) Ba–O bond lengths. Mg2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Mg–O bond lengths are 2.29 Å. W3+ is bonded to five O2- atoms to form WO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent WO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and one longer (2.05 Å) W–O bond lengths. Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with four equivalent TlO6 octahedra, a cornercorner with one WO5 square pyramid, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Tl–O bond distances ranging from 2.38–3.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two equivalent W3+ atoms. In the second O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one W3+, and one Tl1+ atom. In each Mg(WO2)2 sheet, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mg–O bond lengths are 2.43 Å. W3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All W–O bond lengths are 2.07 Å. O2- is bonded to two equivalent Mg2+ and two equivalent W3+ atoms to form a mixture of distorted edge and corner-sharing OMg2W2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YWO3 by Materials Project

YWO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent WO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.32 Å. W3+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are three shorter (2.08 Å) and two longer (2.15 Å) W–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent W3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one W3+ atom to form a mixture of edge and corner-sharing OY3W tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlWO3 by Materials Project

WAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W3+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are three shorter (1.94 Å) and two longer (2.18 Å) W–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent WO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent W3+ atoms. In the second O2- site, O2- is bonded to one W3+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OAl3W tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2W9O13 by Materials Project

Ca2W9O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.42 Å. There are five inequivalent W+2.44+ sites. In the first W+2.44+ site, W+2.44+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.13 Å) and two longer (2.15 Å) W–O bond lengths. In the second W+2.44+ site, W+2.44+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.08–2.25 Å. In the third W+2.44+ site, W+2.44+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.06 Å) and one longer (2.18 Å) W–O bond lengths. In the fourth W+2.44+ site, W+2.44+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one WO5 trigonal bipyramid, and edges with two equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 2.14–2.48 Å. In the fifth W+2.44+ site, W+2.44+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share a cornercorner with one WO6 octahedra and corners with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of W–O bond distances ranging from 2.08–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four W+2.44+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two W+2.44+ atoms to form distorted OCa2W2 tetrahedra that share corners with seven OCa2W2 tetrahedra and edges with two equivalent OCaW3 trigonal pyramids. In the third O2- site, O2- is bonded to one Ca2+ and three W+2.44+ atoms to form a mixture of distorted corner and edge-sharing OCaW3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Ca2+ and three W+2.44+ atoms to form OCaW3 tetrahedra that share corners with six OCa2W2 tetrahedra, corners with two equivalent OCaW3 trigonal pyramids, and edges with two equivalent OCaW3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent W+2.44+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W+2.44+ atoms. In the seventh O2- site, O2- is bonded to four W+2.44+ atoms to form distorted OW4 tetrahedra that share corners with five OCa2W2 tetrahedra and an edgeedge with one OW4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Na2W2O11 by Materials Project

Ba4Na2W2O11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent WO6 octahedra and corners with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Na–O bond distances ranging from 2.26–2.42 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent WO6 octahedra and corners with three equivalent WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Na–O bond distances ranging from 2.25–2.63 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.25 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two equivalent NaO6 octahedra and corners with three equivalent NaO5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of W–O bond distances ranging from 1.85–1.94 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent NaO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.94–1.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, four Ba2+, and one W6+ atom to form distorted OBa4NaW octahedra that share corners with two equivalent OBa4NaW octahedra, corners with four OBa2NaW trigonal pyramids, and edges with two equivalent OBa4NaW octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Na1+, four Ba2+, and one W6+ atom to form distorted OBa4NaW octahedra that share corners with two equivalent OBa4NaW octahedra, corners with four OBa2NaW trigonal pyramids, and edges with two equivalent OBa4NaW octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Ba2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Ba2+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Ba2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Na1+, four Ba2+, and one W6+ atom. In the eighth O2- site, O2- is bonded to one Na1+, two equivalent Ba2+, and one W6+ atom to form distorted OBa2NaW trigonal pyramids that share corners with four OBa4NaW octahedra and corners with two equivalent OBa2NaW trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–59°. In the ninth O2- site, O2- is bonded to one Na1+, two equivalent Ba2+, and one W6+ atom to form distorted OBa2NaW trigonal pyramids that share corners with four OBa4NaW octahedra and corners with two equivalent OBa2NaW trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2W2O5 by Materials Project

Eu2W2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.67 Å. In the second Eu3+ site, Eu3+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with four equivalent EuO12 cuboctahedra, faces with four equivalent EuO12 cuboctahedra, and faces with eight equivalent WO5 square pyramids. There are eight shorter (2.89 Å) and four longer (2.91 Å) Eu–O bond lengths. W2+ is bonded to five O2- atoms to form WO5 square pyramids that share corners with five equivalent WO5 square pyramids and faces with four equivalent EuO12 cuboctahedra. There are four shorter (2.06 Å) and one longer (2.12 Å) W–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu3+ and two equivalent W2+ atoms to form a mixture of distorted edge, face, and corner-sharing OEu4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four equivalent Eu3+ and two equivalent W2+ atoms to form a mixture of distorted edge, face, and corner-sharing OEu4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2Si3W3O10 by Materials Project

WCaAl2Si3(WO5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four tungsten molecules and one CaAl2Si3(WO5)2 framework. In the CaAl2Si3(WO5)2 framework, Ca2+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Ca–O bond lengths. There are two inequivalent W+2.67+ sites. In the first W+2.67+ site, W+2.67+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.58 Å) and one longer (2.67 Å) W–O bond lengths. In the second W+2.67+ site, W+2.67+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.48 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.81 Å. There are three inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the third Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+1.33+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si+1.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+2.67+, one Al3+, and one Si+1.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+2.67+, one Al3+, and one Si+1.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+2.67+, one Al3+, and one Si+1.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si+1.33+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+1.33+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si+1.33+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si+1.33+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAl2Si3(W2O5)2 by Materials Project

(W)2BaAl2Si3(WO5)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional and consists of four wolfram molecules and one BaAl2Si3(WO5)2 framework. In the BaAl2Si3(WO5)2 framework, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are four shorter (3.05 Å) and two longer (3.13 Å) Ba–O bond lengths. W2+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.32 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.83 Å. There are two inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the second Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+1.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Si+1.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one W2+, one Al3+, and one Si+1.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one Si+1.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one Si+1.33+ atom.

36 MATERIALS SCIENCE↗