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DOE OSTI2020

Materials Data on K2Sc2P2WO12 by Materials Project

K2Sc2WP2O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first 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 2.79–3.38 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.90 Å) and two longer (2.98 Å) K–O bond lengths. In the third 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 2.83–3.37 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.24 Å. In the fifth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.95–3.31 Å. In the sixth K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.31 Å. In the seventh 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 2.85–3.24 Å. In the eighth K1+ site, K1+ is bonded in a 2-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.41 Å. There are eight inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with three WO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.17 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two WO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.12 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two WO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.16 Å. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one WO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.17 Å. In the fifth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three WO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.21 Å. In the sixth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two WO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.21 Å. In the seventh Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one WO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.16 Å. In the eighth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two WO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.17 Å. There are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 16–49°. There is three shorter (1.80 Å) and one longer (1.83 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are a spread of W–O bond distances ranging from 1.79–1.82 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. There are a spread of W–O bond distances ranging from 1.79–1.83 Å. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. There are a spread of W–O bond distances ranging from 1.79–1.82 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 6–45°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 13–42°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–47°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–50°. All P–O bond lengths are 1.55 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 7–44°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 16–46°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Sc3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Sc3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Sc3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one W6+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one W6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one W6+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+, one Sc3+, and one W6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Sc3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Sc3+, and one W6+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one W6+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one W6+ atom. In the fortieth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one W6+ atom. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ 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 Mg(WO2)2 by Materials Project

Mg(WO2)2 is Ilmenite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six 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 53–61°. There are three shorter (2.04 Å) and one longer (2.13 Å) Mg–O bond lengths. In the second 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 2.10–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four 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 2.12–2.16 Å. In the fourth 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 2.11–2.18 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 2.09–2.17 Å. In the sixth 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. There are nine 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 MgO4 tetrahedra, corners with four 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 2.17–2.22 Å. In the second 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 39–69°. There are a spread of W–O bond distances ranging from 2.01–2.55 Å. In the third 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 2.15–2.18 Å. In the fourth 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 2.15–2.25 Å. In the fifth 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 sixth 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 2.14–2.23 Å. In the seventh 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 39–69°. There are a spread of W–O bond distances ranging from 2.01–2.47 Å. In the eighth 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 ninth 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 45–67°. There are a spread of W–O bond distances ranging from 2.00–2.38 Å. There are eighteen 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 distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent W3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two 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 4-coordinate geometry to one Mg2+ and three W3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted 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 rectangular see-saw-like geometry to two 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 distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four W3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the eighteenth 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 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 MgWO2 by Materials Project

MgWO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.56 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.56 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four WO4 trigonal pyramids, edges with two equivalent MgO5 trigonal bipyramids, and an edgeedge with one WO4 trigonal pyramid. There are a spread of Mg–O bond distances ranging from 2.00–2.13 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four WO4 trigonal pyramids, edges with two equivalent MgO5 trigonal bipyramids, and an edgeedge with one WO4 trigonal pyramid. There are a spread of Mg–O bond distances ranging from 2.00–2.13 Å. There are four inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.17–2.24 Å. In the second W2+ site, W2+ is bonded to four O2- atoms to form distorted WO4 trigonal pyramids that share corners with four MgO5 trigonal bipyramids, corners with two equivalent WO4 trigonal pyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of W–O bond distances ranging from 2.18–2.23 Å. In the third W2+ site, W2+ is bonded to four O2- atoms to form distorted WO4 trigonal pyramids that share corners with four MgO5 trigonal bipyramids, corners with two equivalent WO4 trigonal pyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of W–O bond distances ranging from 2.18–2.23 Å. In the fourth W2+ site, W2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.16–2.23 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three W2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent W2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent W2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three W2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent W2+ atoms. In the sixth O2- site, O2- is bonded to four Mg2+ and one W2+ atom to form edge-sharing OMg4W square pyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent W2+ atoms. In the eighth O2- site, O2- is bonded to four Mg2+ and one W2+ atom to form edge-sharing OMg4W square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCuW2O7 by Materials Project

W2CuZnO7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one WO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of W–O bond distances ranging from 1.79–1.92 Å. In the second W+5.50+ site, W+5.50+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one WO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.82–1.93 Å. In the third W+5.50+ site, W+5.50+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–47°. There are a spread of W–O bond distances ranging from 1.82–1.94 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.04 Å) Cu–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five WO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.04–2.13 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.52 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W+5.50+, one Cu1+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W+5.50+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one W+5.50+, one Cu1+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W+5.50+, one Cu1+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W+5.50+ and two equivalent Zn2+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W+5.50+, one Cu1+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two W+5.50+ 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 KLiWO4 by Materials Project

KLiWO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with four LiO4 tetrahedra, corners with six WO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.76–3.01 Å. In the second 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 2.97–3.36 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.09 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one KO6 octahedra and corners with four WO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There is one shorter (1.96 Å) and three longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with four WO4 tetrahedra, and an edgeedge with one KO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There is two shorter (1.96 Å) and two longer (1.97 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–76°. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–74°. There is two shorter (1.81 Å) and two longer (1.82 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There is one shorter (1.81 Å) and three longer (1.82 Å) W–O bond length. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–76°. All W–O bond lengths are 1.82 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Li1+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Li1+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two K1+, one Li1+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Li1+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Li1+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Li1+, and one W6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgWO2 by Materials Project

MgWO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 MgO6 octahedra, corners with two equivalent MgO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, corners with two equivalent WO4 trigonal pyramids, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mg–O bond distances ranging from 2.03–2.24 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with three MgO6 octahedra, corners with two equivalent MgO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with two equivalent MgO5 trigonal bipyramids, and an edgeedge with one WO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO4 tetrahedra, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of Mg–O bond distances ranging from 1.95–2.02 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent WO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mg–O bond distances ranging from 2.02–2.43 Å. There are four inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to four O2- atoms to form distorted WO4 trigonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, corners with two equivalent WO4 trigonal pyramids, edges with two equivalent MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of W–O bond distances ranging from 2.11–2.29 Å. In the second W2+ site, W2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.06–2.30 Å. In the third W2+ site, W2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.07–2.19 Å. In the fourth W2+ site, W2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.11–2.22 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three W2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two W2+ atoms. In the third O2- site, O2- is bonded to three Mg2+ and one W2+ atom to form distorted OMg3W tetrahedra that share corners with two equivalent OMg3W tetrahedra, a cornercorner with one OMg3W2 trigonal bipyramid, and corners with four OMg3W trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two W2+ atoms. In the fifth O2- site, O2- is bonded to three Mg2+ and two equivalent W2+ atoms to form distorted OMg3W2 trigonal bipyramids that share a cornercorner with one OMg3W tetrahedra, corners with two equivalent OMg3W trigonal pyramids, edges with two equivalent OMg3W2 trigonal bipyramids, and an edgeedge with one OMg3W trigonal pyramid. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent W2+ atoms. In the seventh O2- site, O2- is bonded to three Mg2+ and one W2+ atom to form distorted corner-sharing OMg3W trigonal pyramids. In the eighth O2- site, O2- is bonded to three Mg2+ and one W2+ atom to form distorted OMg3W trigonal pyramids that share corners with two equivalent OMg3W tetrahedra, corners with two equivalent OMg3W2 trigonal bipyramids, corners with three OMg3W trigonal pyramids, and an edgeedge with one OMg3W2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12WO33 by Materials Project

WNb12O33 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of Nb–O bond distances ranging from 1.82–2.38 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one WO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.37 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one WO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–33°. There are a spread of Nb–O bond distances ranging from 1.84–2.36 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one WO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–34°. There are a spread of Nb–O bond distances ranging from 1.85–2.34 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Nb–O bond distances ranging from 1.85–2.12 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one WO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.34 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Nb–O bond distances ranging from 1.85–2.34 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–31°. There are a spread of Nb–O bond distances ranging from 1.85–2.31 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–32°. There are a spread of Nb–O bond distances ranging from 1.85–2.34 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.85–2.32 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Nb–O bond distances ranging from 1.82–2.37 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3W2O9 by Materials Project

Sr3W2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four WO4 tetrahedra, edges with two equivalent SrO6 octahedra, and edges with two equivalent SrO5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Sr–O bond distances ranging from 2.35–2.67 Å. In the second Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with four WO4 tetrahedra and edges with three SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.31–2.65 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with five WO4 tetrahedra, edges with two equivalent SrO6 octahedra, and an edgeedge with one SrO5 square pyramid. There are a spread of Sr–O bond distances ranging from 2.38–2.98 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with five SrO6 octahedra and corners with two equivalent SrO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–52°. There is one shorter (1.80 Å) and three longer (1.82 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four SrO6 octahedra and corners with two equivalent SrO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–50°. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ atoms to form corner-sharing OSr4 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to one Sr2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Sr2+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3W2O9 by Materials Project

Sr3W2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share corners with four WO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, and edges with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.35–2.62 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four WO4 tetrahedra, and edges with four SrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Sr–O bond distances ranging from 2.37–2.65 Å. In the third Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share corners with four WO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, and edges with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.35–2.63 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with four SrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of W–O bond distances ranging from 1.80–1.83 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with four SrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.80 Å) and two longer (1.83 Å) W–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ atoms to form corner-sharing OSr4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Sr2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Sr2+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3W2O9 by Materials Project

Ca3W2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four WO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with two equivalent CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ca–O bond distances ranging from 2.20–2.50 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with four WO4 tetrahedra and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.17–2.47 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with five WO4 tetrahedra, edges with two equivalent CaO6 octahedra, and an edgeedge with one CaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.24–2.79 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with five CaO6 octahedra and corners with two equivalent CaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of W–O bond distances ranging from 1.79–1.83 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four CaO6 octahedra and corners with two equivalent CaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ca2+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one W6+ atom. In the third O2- site, O2- is bonded to four Ca2+ atoms to form corner-sharing OCa4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Ca2+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2WO4 by Materials Project

Li2WO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four equivalent WO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four equivalent WO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with eight LiO4 tetrahedra. There is one shorter (1.81 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 trigonal planar geometry to two equivalent Li1+ and one W6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one W6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2W2O5 by Materials Project

Na2W2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.75 Å. There are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent WO6 octahedra and corners with two equivalent WO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of W–O bond distances ranging from 2.06–2.16 Å. In the second W4+ site, W4+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent WO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of W–O bond distances ranging from 1.94–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent W4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two W4+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent W4+ atoms to form distorted corner-sharing ONa2W2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2W2O5 by Materials Project

Rb2W2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.72–3.25 Å. There are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent WO6 octahedra and corners with two equivalent WO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of W–O bond distances ranging from 2.12–2.22 Å. In the second W4+ site, W4+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent WO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of W–O bond distances ranging from 1.89–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Rb1+ and two equivalent W4+ atoms to form distorted ORb4W2 octahedra that share corners with two equivalent ORb4W2 octahedra, corners with four equivalent ORb2W2 tetrahedra, edges with two equivalent ORb4W2 octahedra, and faces with four equivalent ORb4W2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two W4+ atoms. In the third O2- site, O2- is bonded to two equivalent Rb1+ and two equivalent W4+ atoms to form distorted ORb2W2 tetrahedra that share corners with eight equivalent ORb4W2 octahedra and corners with two equivalent ORb2W2 tetrahedra. The corner-sharing octahedra tilt angles range from 13–86°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2W2O5 by Materials Project

K2W2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.10 Å. There are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent WO6 octahedra and corners with two equivalent WO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of W–O bond distances ranging from 2.09–2.21 Å. In the second W4+ site, W4+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent WO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of W–O bond distances ranging from 1.92–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent W4+ atoms to form distorted OK4W2 octahedra that share corners with two equivalent OK4W2 octahedra, corners with four equivalent OK2W2 tetrahedra, edges with two equivalent OK4W2 octahedra, and faces with four equivalent OK4W2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent K1+ and two W4+ atoms. In the third O2- site, O2- is bonded to two equivalent K1+ and two equivalent W4+ atoms to form distorted OK2W2 tetrahedra that share corners with eight equivalent OK4W2 octahedra and corners with two equivalent OK2W2 tetrahedra. The corner-sharing octahedra tilt angles range from 19–83°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2H4WO6 by Materials Project

H4Na2WO6 crystallizes in the orthorhombic Pbca 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 WO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one NaO6 octahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.44–2.54 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with three equivalent WO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Na–O bond distances ranging from 2.33–2.40 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of W–O bond distances ranging from 1.80–1.83 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗