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DOE OSTI2020

Materials Data on WO5 by Materials Project

WO5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two WO5 ribbons oriented in the (0, 1, 0) direction. W is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of W–O bond distances ranging from 1.74–2.11 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one W and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a 2-coordinate geometry to one W and one O atom. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent W atoms. In the fifth O site, O is bonded in a single-bond geometry to one W atom.

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Materials Data on UAg2(WO5)2 by Materials Project

UAg2(WO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two WO6 octahedra, edges with two WO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of U–O bond distances ranging from 1.87–2.51 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one WO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–36°. There are a spread of W–O bond distances ranging from 1.79–2.26 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one WO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–36°. There are a spread of W–O bond distances ranging from 1.79–2.24 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.96 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Ag1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Ag1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and three Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and three Ag1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent U6+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Ag1+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+, one W6+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on WO5 by Materials Project

WO5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two WO3 ribbons oriented in the (0, 1, 0) direction. In each WO3 ribbon, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.73–2.18 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent W atoms. In the second O site, O is bonded in a single-bond geometry to one W atom. In the third O site, O is bonded in a single-bond geometry to one W atom.

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DOE OSTI2020

Materials Data on WO5 by Materials Project

WO5 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of two water molecules and one WO4 sheet oriented in the (0, 1, 0) direction. In the WO4 sheet, W is bonded to six O 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 1.87–2.01 Å. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent W atoms. In the second O site, O is bonded in a linear geometry to two equivalent W atoms. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a single-bond geometry to one W atom.

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DOE OSTI2020

Materials Data on TaBi(WO5)2 by Materials Project

TaW2O9BiO crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional and consists of two BiO ribbons oriented in the (0, 0, 1) direction and one TaW2O9 framework. In each BiO ribbon, Bi3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Bi–O bond lengths are 1.99 Å. O2- is bonded in a linear geometry to two equivalent Bi3+ atoms. In the TaW2O9 framework, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–33°. There are a spread of Ta–O bond distances ranging from 1.99–2.03 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of W–O bond distances ranging from 1.92–1.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.

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Materials Data on Ti7(WO5)6 by Materials Project

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

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DOE OSTI2020

Materials Data on Ba5Li2(WO5)3 by Materials Project

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DOE OSTI2020

Materials Data on V7(WO5)6 by Materials Project

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DOE OSTI2020

Materials Data on Na2U(WO5)2 by Materials Project

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DOE OSTI2020

Materials Data on K2U(WO5)2 by Materials Project

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Materials Data on Li2U(WO5)2 by Materials Project

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DOE OSTI2020

Materials Data on Li11U4(WO5)8 by Materials Project

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DOE OSTI2020

Materials Data on UAg2(WO5)2 by Materials Project

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DOE OSTI2020

Materials Data on Nd4(WO5)3 by Materials Project

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DOE OSTI2020

Materials Data on Rb8W13O43 by Materials Project

Rb8W13O43 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.68 Å) and one longer (2.97 Å) Rb–O bond lengths. In the second 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 2.84–3.37 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- atom. The Rb–O bond length is 2.67 Å. In the fourth 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 2.80–3.42 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- atom. The Rb–O bond length is 2.69 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.46 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 2.82–3.43 Å. In the eighth 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 2.78–3.46 Å. There are thirteen inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with three WO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of W–O bond distances ranging from 1.74–1.98 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with three WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of W–O bond distances ranging from 1.82–2.11 Å. In the third W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two equivalent WO6 octahedra and corners with two WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of W–O bond distances ranging from 1.75–1.98 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.09 Å. In the fifth W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two WO6 octahedra and corners with two WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of W–O bond distances ranging from 1.75–1.98 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 and corners with three WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of W–O bond distances ranging from 1.84–2.04 Å. In the seventh W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of W–O bond distances ranging from 1.88–2.18 Å. In the eighth W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two WO6 octahedra and corners with two WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of W–O bond distances ranging from 1.75–1.98 Å. In the ninth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of W–O bond distances ranging from 1.77–2.11 Å. In the tenth W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of W–O bond distances ranging from 1.90–1.98 Å. In the eleventh W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of W–O bond distances ranging from 1.86–2.15 Å. In the twelfth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of W–O bond distances ranging from 1.77–2.15 Å. In the thirteenth W6+ site, W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share corners with three WO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of W–O bond distances ranging from 1.75–1.97 Å. There are forty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one W6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one W6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two W6+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two W6+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one W6+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two W6+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fortieth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one W6+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one W6+ atom.

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Materials Data on MgW2O5 by Materials Project

MgW2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four equivalent WO6 octahedra, corners with three WO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Mg–O bond distances ranging from 2.03–2.36 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent WO6 octahedra, corners with three WO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Mg–O bond distances ranging from 2.06–2.28 Å. There are four inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share a cornercorner with one WO6 octahedra, corners with three MgO6 octahedra, corners with two equivalent WO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–63°. There are a spread of W–O bond distances ranging from 1.94–2.25 Å. In the second W4+ site, W4+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share a cornercorner with one WO6 octahedra, corners with three MgO6 octahedra, corners with two equivalent WO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of W–O bond distances ranging from 1.86–2.16 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one WO5 trigonal bipyramid, and edges with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of W–O bond distances ranging from 1.96–2.09 Å. In the fourth W4+ site, W4+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one WO5 trigonal bipyramid, and edges with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of W–O bond distances ranging from 1.96–2.20 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two W4+ atoms to form distorted OMg2W2 trigonal pyramids that share corners with two equivalent OMg2W2 trigonal pyramids and edges with two equivalent OMgW3 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two W4+ atoms to form distorted corner-sharing OMg2W2 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three W4+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three W4+ atoms to form a mixture of distorted corner and edge-sharing OMgW3 trigonal pyramids. 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 distorted trigonal non-coplanar geometry to three W4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent W4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent W4+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W4+ atom.

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Materials Data on W17O47 by Materials Project

W17O47 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one W17O45 framework. In the W17O45 framework, there are seventeen inequivalent W+5.53+ sites. In the first W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, and an edgeedge with one WO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of W–O bond distances ranging from 1.83–2.09 Å. In the second W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of W–O bond distances ranging from 1.92–2.20 Å. In the third W+5.53+ site, W+5.53+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the fourth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra, a cornercorner with one WO5 square pyramid, a cornercorner with one WO5 trigonal bipyramid, and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of W–O bond distances ranging from 1.93–2.10 Å. In the fifth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra, a cornercorner with one WO5 trigonal bipyramid, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–33°. There are a spread of W–O bond distances ranging from 1.91–2.16 Å. In the sixth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of W–O bond distances ranging from 1.92–2.11 Å. In the seventh W+5.53+ site, W+5.53+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 2.00–2.34 Å. In the eighth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra, a cornercorner with one WO5 trigonal bipyramid, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–33°. There are a spread of W–O bond distances ranging from 1.86–2.14 Å. In the ninth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form distorted corner-sharing WO5 square pyramids. There are a spread of W–O bond distances ranging from 1.96–2.27 Å. In the tenth W+5.53+ site, W+5.53+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.72–2.41 Å. In the eleventh W+5.53+ site, W+5.53+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.90–2.42 Å. In the twelfth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of W–O bond distances ranging from 1.91–2.09 Å. In the thirteenth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share a cornercorner with one WO6 octahedra, corners with two equivalent WO5 trigonal bipyramids, and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of W–O bond distances ranging from 1.92–2.16 Å. In the fourteenth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form WO5 square pyramids that share a cornercorner with one WO6 octahedra and corners with three WO5 square pyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of W–O bond distances ranging from 1.79–1.97 Å. In the fifteenth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two WO6 octahedra and corners with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of W–O bond distances ranging from 1.73–2.00 Å. In the sixteenth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of W–O bond distances ranging from 1.92–2.12 Å. In the seventeenth W+5.53+ site, W+5.53+ 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 1.86–2.16 Å. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two W+5.53+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.53+ and one O2- atom. The O–O bond length is 1.40 Å. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two W+5.53+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three W+5.53+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the fifteenth O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the sixteenth O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one W+5.53+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two W+5.53+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to two 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 bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one W+5.53+ and one O2- atom. The O–O bond length is 1.30 Å. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W+5.53+ and one O2- atom. The O–O bond length is 1.31 Å. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one W+5.53+ and one O2- atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the thirty-fourth O2- site, O2- is bonded in a T-shaped geometry to three W+5.53+ atoms. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the thirty-seventh O2- site, O2- is bonded in a T-shaped geometry to three W+5.53+ atoms. In the thirty-eighth O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the thirty-ninth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the forty-first O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the forty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the forty-third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three W+5.53+ atoms. In the forty-fifth O2- site, O2- is bonded in a single-bond geometry to one W+5.53+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb2U2WO10 by Materials Project

Rb2U2WO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first 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 2.85–3.31 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.26 Å. In the third 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 2.91–3.29 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 2.84–3.34 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, a cornercorner with one WO5 trigonal bipyramid, edges with three UO7 pentagonal bipyramids, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.86–2.46 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two UO7 pentagonal bipyramids, corners with two equivalent WO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.84–2.55 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, a cornercorner with one WO5 trigonal bipyramid, edges with three UO7 pentagonal bipyramids, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.85–2.57 Å. In the fourth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two UO7 pentagonal bipyramids, corners with two WO5 trigonal bipyramids, edges with two UO7 pentagonal bipyramids, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.84–2.53 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 four UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of W–O bond distances ranging from 1.79–1.99 Å. In the second W6+ site, W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share corners with two UO7 pentagonal bipyramids and edges with three UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.77–1.95 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, two U6+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two U6+, and one W6+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three U6+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one W6+ atom.

36 MATERIALS SCIENCE↗