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Materials Data on Bi(W2Cl5)3 by Materials Project

Bi(W2Cl5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.50–2.55 Å. In the second W2+ site, W2+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share a cornercorner with one BiCl6 octahedra and edges with four WCl5 square pyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of W–Cl bond distances ranging from 2.48–2.52 Å. In the third W2+ site, W2+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share a cornercorner with one BiCl6 octahedra and edges with four WCl5 square pyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of W–Cl bond distances ranging from 2.44–2.52 Å. In the fourth W2+ site, W2+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share a cornercorner with one BiCl6 octahedra and edges with four WCl5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of W–Cl bond distances ranging from 2.45–2.52 Å. In the fifth W2+ site, W2+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share a cornercorner with one BiCl6 octahedra and edges with four WCl5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of W–Cl bond distances ranging from 2.49–2.52 Å. In the sixth W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.50–2.56 Å. Bi3+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share corners with four WCl5 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.49–3.18 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three W2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two W2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one W2+ and one Bi3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rh2W2C by Materials Project

W2Rh2C is H-Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. W is bonded to nine equivalent W and three equivalent Rh atoms to form WRh3W9 cuboctahedra that share corners with six equivalent WRh3W9 cuboctahedra, corners with six equivalent CRh6 octahedra, edges with twelve equivalent WRh3W9 cuboctahedra, faces with twelve equivalent WRh3W9 cuboctahedra, and a faceface with one CRh6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are six shorter (2.85 Å) and three longer (2.94 Å) W–W bond lengths. All W–Rh bond lengths are 2.81 Å. Rh is bonded in a 3-coordinate geometry to three equivalent W and three equivalent C atoms. All Rh–C bond lengths are 2.09 Å. C is bonded to six equivalent Rh atoms to form CRh6 octahedra that share corners with twelve equivalent WRh3W9 cuboctahedra, edges with six equivalent CRh6 octahedra, and faces with two equivalent WRh3W9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na16W3(NO3)4 by Materials Project

Na16W3(NO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent NaO5 square pyramids, a cornercorner with one WNO3 tetrahedra, corners with two NaN2O2 tetrahedra, corners with two equivalent NaNO3 trigonal pyramids, an edgeedge with one NaO5 square pyramid, edges with two WNO3 tetrahedra, and an edgeedge with one NaNO3 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.17–2.91 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.99 Å. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.96 Å. In the fifth Na1+ site, Na1+ is bonded to two N+2.50- and two O2- atoms to form distorted NaN2O2 tetrahedra that share corners with two NaO5 square pyramids, a cornercorner with one NaNO3 tetrahedra, corners with three WNO3 tetrahedra, and corners with two NaNO3 trigonal pyramids. There are one shorter (2.29 Å) and one longer (2.42 Å) Na–N bond lengths. There are one shorter (2.35 Å) and one longer (2.42 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two N+2.50- and two O2- atoms. There are one shorter (2.55 Å) and one longer (2.58 Å) Na–N bond lengths. There are one shorter (2.22 Å) and one longer (2.57 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded to two N+2.50- and two O2- atoms to form distorted NaN2O2 tetrahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaNO3 tetrahedra, corners with three WNO3 tetrahedra, and corners with two NaNO3 trigonal pyramids. There are one shorter (2.51 Å) and one longer (2.57 Å) Na–N bond lengths. There are one shorter (2.22 Å) and one longer (2.55 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to two N+2.50- and two O2- atoms. There are one shorter (2.32 Å) and one longer (2.50 Å) Na–N bond lengths. There are one shorter (2.40 Å) and one longer (2.47 Å) Na–O bond lengths. In the ninth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–3.04 Å. In the tenth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one NaN2O2 tetrahedra, corners with two equivalent WNO3 tetrahedra, a cornercorner with one NaNO3 trigonal pyramid, edges with two NaO5 square pyramids, an edgeedge with one NaNO3 tetrahedra, and an edgeedge with one WNO3 tetrahedra. There are a spread of Na–O bond distances ranging from 2.18–2.72 Å. In the eleventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.80 Å. In the twelfth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent NaO5 square pyramids, a cornercorner with one NaN2O2 tetrahedra, a cornercorner with one WNO3 tetrahedra, a cornercorner with one NaNO3 trigonal pyramid, an edgeedge with one NaO5 square pyramid, an edgeedge with one NaNO3 tetrahedra, and an edgeedge with one WNO3 tetrahedra. There are a spread of Na–O bond distances ranging from 2.13–2.68 Å. In the thirteenth Na1+ site, Na1+ is bonded to one N+2.50- and three O2- atoms to form distorted NaNO3 trigonal pyramids that share a cornercorner with one NaO5 square pyramid, corners with two NaN2O2 tetrahedra, corners with four WNO3 tetrahedra, and an edgeedge with one NaO5 square pyramid. The Na–N bond length is 2.46 Å. There are two shorter (2.40 Å) and one longer (2.56 Å) Na–O bond lengths. In the fourteenth Na1+ site, Na1+ is bonded to one N+2.50- and three O2- atoms to form distorted NaNO3 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with two NaN2O2 tetrahedra, corners with three WNO3 tetrahedra, and edges with two NaO5 square pyramids. The Na–N bond length is 2.40 Å. There are a spread of Na–O bond distances ranging from 2.44–2.55 Å. In the fifteenth Na1+ site, Na1+ is bonded to one N+2.50- and three O2- atoms to form distorted NaNO3 trigonal pyramids that share corners with three NaO5 square pyramids, corners with two NaN2O2 tetrahedra, and corners with three WNO3 tetrahedra. The Na–N bond length is 2.38 Å. There are a spread of Na–O bond distances ranging from 2.13–2.54 Å. In the sixteenth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to one N+2.50- and three O2- atoms. The Na–N bond length is 2.62 Å. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to one N+2.50- and three O2- atoms to form WNO3 tetrahedra that share corners with two NaN2O2 tetrahedra, corners with three NaNO3 trigonal pyramids, and edges with two NaO5 square pyramids. The W–N bond length is 1.80 Å. There is one shorter (1.87 Å) and two longer (1.88 Å) W–O bond length. In the second W6+ site, W6+ is bonded to one N+2.50- and three O2- atoms to form WNO3 tetrahedra that share corners with three NaO5 square pyramids, corners with four NaN2O2 tetrahedra, a cornercorner with one NaNO3 trigonal pyramid, and an edgeedge with one NaO5 square pyramid. The W–N bond length is 1.79 Å. There are a spread of W–O bond distances ranging from 1.88–1.90 Å. In the third W6+ site, W6+ is bonded to one N+2.50- and three O2- atoms to form WNO3 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with three NaN2O2 tetrahedra, corners with three NaNO3 trigonal pyramids, and an edgeedge with one NaO5 square pyramid. The W–N bond length is 1.80 Å. There is one shorter (1.87 Å) and two longer (1.88 Å) W–O bond length. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a trigonal non-coplanar geometry to three Na1+ atoms. In the second N+2.50- site, N+2.50- is bonded to three Na1+ and one W6+ atom to form distorted NNa3W tetrahedra that share a cornercorner with one ONa5W octahedra and corners with three ONa4W square pyramids. The corner-sharing octahedral tilt angles are 62°. In the third N+2.50- site, N+2.50- is bonded in a rectangular see-saw-like geometry to three Na1+ and one W6+ atom. In the fourth N+2.50- site, N+2.50- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one W6+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the fourth O2- site, O2- is bonded to five Na1+ atoms to form ONa5 square pyramids that share corners with two ONa4W square pyramids, a cornercorner with one ONa5 trigonal bipyramid, an edgeedge with one ONa5W octahedra, and an edgeedge with one ONa5 trigonal bipyramid. In the fifth O2- site, O2- is bonded to five Na1+ atoms to form ONa5 square pyramids that share corners with two ONa4W square pyramids, corners with two equivalent NNa3W tetrahedra, and a cornercorner with one ONa5 trigonal bipyramid. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the seventh O2- site, O2- is bonded to five Na1+ and one W6+ atom to form distorted ONa5W octahedra that share corners with two equivalent ONa4W square pyramids, a cornercorner with one NNa3W tetrahedra, and an edgeedge with one ONa5W octahedra. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the ninth O2- site, O2- is bonded to five Na1+ atoms to form ONa5 trigonal bipyramids that share corners with two ONa5 square pyramids, an edgeedge with one ONa5W octahedra, and an edgeedge with one ONa5 square pyramid. In the tenth O2- site, O2- is bonded to four Na1+ and one W6+ atom to form distorted ONa4W square pyramids that share corners with two equivalent ONa5W octahedra, corners with two ONa5 square pyramids, a cornercorner with one NNa3W tetrahedra, and an edgeedge with one ONa5W octahedra. The corner-sharing octahedra tilt angles range from 17–23°. In the eleventh O2- site, O2- is bonded to five Na1+ and one W6+ atom to form distorted ONa5W octahedra that share an edgeedge with one ONa5W octahedra, edges with two ONa4W square pyramids, and an edgeedge with one ONa5 trigonal bipyramid. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2WO6 by Materials Project

Na2WO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.40–3.03 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.70 Å. W is bonded in a tetrahedral geometry to four O atoms. There are a spread of W–O bond distances ranging from 1.81–1.84 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Na and one W atom. In the second O site, O is bonded in a T-shaped geometry to two Na and one W atom. In the third O site, O is bonded to three Na and one W atom to form distorted edge-sharing ONa3W trigonal pyramids. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one W atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6W6Se2O25 by Materials Project

Na6W6Se2O25 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form NaO7 pentagonal bipyramids that share corners with two WO6 octahedra, an edgeedge with one NaO8 hexagonal bipyramid, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Na–O bond distances ranging from 2.39–2.62 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.78 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.90 Å. In the fourth Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with six WO6 octahedra and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.28–2.86 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.78 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.58 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with three WO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, an edgeedge with one NaO8 hexagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 24–50°. There are a spread of W–O bond distances ranging from 1.77–2.29 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.77–2.43 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with three WO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, an edgeedge with one NaO8 hexagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 24–50°. There are a spread of W–O bond distances ranging from 1.78–2.28 Å. In the fourth W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.77–2.41 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four WO6 octahedra and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of W–O bond distances ranging from 1.78–2.31 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of W–O bond distances ranging from 1.80–2.09 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.83 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two W6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two W6+ atoms. In the fourth O2- site, O2- is bonded to two Na1+ and two W6+ atoms to form a mixture of distorted edge and corner-sharing ONa2W2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two W6+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two W6+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two W6+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two W6+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two W6+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one W6+, and one Se4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two W6+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one W6+ atom. In the eighteenth O2- site, O2- is bonded to three Na1+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing ONa3Se tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one W6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two W6+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two equivalent W6+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two W6+ atoms. In the twenty-third O2- site, O2- is bonded to three Na1+ and one Se4+ atom to form distorted ONa3Se tetrahedra that share corners with two ONa2W2 tetrahedra and an edgeedge with one ONa3Se tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two W6+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one W6+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgWO6 by Materials Project

MgWO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four equivalent WO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.97–2.56 Å. W is bonded to four O atoms to form WO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 9–56°. There are a spread of W–O bond distances ranging from 1.77–1.88 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the second O site, O is bonded in a linear geometry to one Mg and one W 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 trigonal planar geometry to two equivalent Mg and one W atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Al3Si3(WO3)4 by Materials Project

(W)3K6W5Al6Si6O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of three tungsten molecules and one K6W5Al6Si6O24 framework. In the K6W5Al6Si6O24 framework, there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.95 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.38 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 2.85–3.01 Å. In the fourth K1+ site, K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.87 Å. In the fifth K1+ site, K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.87 Å. In the sixth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.00 Å. There are five inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a distorted single-bond geometry to one O2- atom. The W–O bond length is 2.24 Å. In the second W2+ site, W2+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.30 Å. In the third W2+ site, W2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.28 Å) and one longer (2.32 Å) W–O bond lengths. In the fourth W2+ site, W2+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.39 Å. In the fifth W2+ site, W2+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.42 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.82 Å. There are six inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. In the third Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourth Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fifth Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.71 Å. In the sixth Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si+1.33+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si+1.33+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W2+, one Al3+, and one Si+1.33+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Al3+, and one Si+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rh3W by Materials Project

Rh3W crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. W is bonded to six equivalent W and six equivalent Rh atoms to form WRh6W6 cuboctahedra that share corners with six equivalent WRh6W6 cuboctahedra, corners with twelve equivalent RhRh12 cuboctahedra, edges with six equivalent WRh6W6 cuboctahedra, edges with twelve equivalent RhRh9W3 cuboctahedra, faces with six equivalent WRh6W6 cuboctahedra, and faces with fourteen RhRh12 cuboctahedra. All W–W bond lengths are 2.78 Å. All W–Rh bond lengths are 2.69 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to twelve Rh atoms to form RhRh12 cuboctahedra that share corners with six equivalent RhRh12 cuboctahedra, corners with twelve equivalent WRh6W6 cuboctahedra, edges with eighteen RhRh12 cuboctahedra, faces with two equivalent WRh6W6 cuboctahedra, and faces with eighteen RhRh12 cuboctahedra. There are six shorter (2.77 Å) and six longer (2.78 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded to three equivalent W and nine Rh atoms to form RhRh9W3 cuboctahedra that share corners with eighteen equivalent RhRh9W3 cuboctahedra, edges with six equivalent WRh6W6 cuboctahedra, edges with twelve RhRh12 cuboctahedra, faces with six equivalent WRh6W6 cuboctahedra, and faces with fourteen RhRh12 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoW3(SeS)4 by Materials Project

(WSe2)2WS2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; and two WSe2 sheets oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In each WSe2 sheet, W+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Nb2W2O13 by Materials Project

Na2Nb2W2O13 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Na is bonded to seven O atoms to form NaO7 hexagonal pyramids that share a cornercorner with one NaO7 hexagonal pyramid, an edgeedge with one NaO7 hexagonal pyramid, edges with two equivalent WO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.56–2.71 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent WO6 octahedra, and edges with four equivalent NaO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.98–2.03 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent NaO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Nb atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Nb atoms. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNbW2O9 by Materials Project

KNbW2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 3.23–3.51 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with two equivalent NbO6 octahedra, edges with ten WO6 octahedra, and faces with two equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.27–3.49 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 3.06–3.29 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–36°. There are a spread of Nb–O bond distances ranging from 1.83–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra, corners with three WO6 octahedra, and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–39°. There are a spread of Nb–O bond distances ranging from 1.83–2.13 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–39°. There are a spread of Nb–O bond distances ranging from 1.83–2.13 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three NbO6 octahedra, corners with three WO6 octahedra, and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two NbO6 octahedra, corners with four WO6 octahedra, and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five WO6 octahedra, and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five WO6 octahedra, and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of W–O bond distances ranging from 1.84–2.11 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two NbO6 octahedra, corners with four WO6 octahedra, and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–34°. There are a spread of W–O bond distances ranging from 1.84–2.11 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–33°. There are a spread of W–O bond distances ranging from 1.84–2.11 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Nb5+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Nb5+, and one W6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Nb5+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Nb5+, and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Nb5+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Nb5+, and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two W6+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Nb5+, and one W6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2(WO4)3 by Materials Project

Al2(WO4)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 12–36°. There are a spread of W–O bond distances ranging from 1.80–1.82 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 9–36°. All W–O bond lengths are 1.81 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 9–35°. There are a spread of W–O bond distances ranging from 1.79–1.81 Å. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–36°. All W–O bond lengths are 1.81 Å. In the fifth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of W–O bond distances ranging from 1.80–1.82 Å. In the sixth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 11–34°. All W–O bond lengths are 1.81 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.92 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.93 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.93 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the third O2- site, O2- is bonded in a linear geometry to one W6+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one W6+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one W6+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one W6+ and one Al3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one W6+ and one Al3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one W6+ and one Al3+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one W6+ and one Al3+ atom. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to one W6+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir4W by Materials Project

WIr4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. W is bonded to six equivalent W and six equivalent Ir atoms to form WIr6W6 cuboctahedra that share corners with six equivalent WIr6W6 cuboctahedra, corners with six IrIr12 cuboctahedra, edges with six equivalent WIr6W6 cuboctahedra, edges with eighteen IrIr9W3 cuboctahedra, faces with six equivalent WIr6W6 cuboctahedra, and faces with twelve equivalent IrIr9W3 cuboctahedra. All W–W bond lengths are 2.76 Å. All W–Ir bond lengths are 2.76 Å. There are seven inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent W and nine Ir atoms to form IrIr9W3 cuboctahedra that share corners with twelve IrIr9W3 cuboctahedra, edges with six equivalent WIr6W6 cuboctahedra, edges with eighteen IrIr9W3 cuboctahedra, faces with six equivalent WIr6W6 cuboctahedra, and faces with twelve IrIr9W3 cuboctahedra. There are six shorter (2.76 Å) and three longer (2.80 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are three shorter (2.72 Å) and six longer (2.76 Å) Ir–Ir bond lengths. In the third Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are six shorter (2.76 Å) and three longer (2.80 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.80 Å. In the fifth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are six shorter (2.76 Å) and three longer (2.80 Å) Ir–Ir bond lengths. In the sixth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.80 Å. In the seventh Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are six shorter (2.76 Å) and three longer (2.80 Å) Ir–Ir bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RuW by Materials Project

RuW crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. W is bonded to six equivalent W and six equivalent Ru atoms to form WRu6W6 cuboctahedra that share corners with eighteen equivalent WRu6W6 cuboctahedra, edges with six equivalent WRu6W6 cuboctahedra, edges with twelve equivalent RuRu6W6 cuboctahedra, faces with eight equivalent WRu6W6 cuboctahedra, and faces with twelve equivalent RuRu6W6 cuboctahedra. All W–W bond lengths are 2.79 Å. All W–Ru bond lengths are 2.76 Å. Ru is bonded to six equivalent W and six equivalent Ru atoms to form RuRu6W6 cuboctahedra that share corners with eighteen equivalent RuRu6W6 cuboctahedra, edges with six equivalent RuRu6W6 cuboctahedra, edges with twelve equivalent WRu6W6 cuboctahedra, faces with eight equivalent RuRu6W6 cuboctahedra, and faces with twelve equivalent WRu6W6 cuboctahedra. All Ru–Ru bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Nb2W2O13 by Materials Project

Li2Nb2W2O13 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of Nb–O bond distances ranging from 1.90–2.13 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of W–O bond distances ranging from 1.88–2.01 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Nb and one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the third O site, O is bonded in a tetrahedral geometry to two equivalent Li and two equivalent Nb atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Nb, and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga(W3O10)4 by Materials Project

Ga(W3O10)4 is Tungsten structured and crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of two Ga(W3O10)4 clusters. W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.73–2.32 Å. Ga is bonded in a tetrahedral geometry to four equivalent O atoms. All Ga–O bond lengths are 1.83 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the second O site, O is bonded in a single-bond geometry to one W atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent W and one Ga atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2WO6 by Materials Project

Na2WO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.89 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with four equivalent WO4 tetrahedra and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.84 Å. W is bonded to four O atoms to form WO4 tetrahedra that share corners with four equivalent NaO5 square pyramids. There are a spread of W–O bond distances ranging from 1.80–1.85 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one W atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded to three Na and one W atom to form edge-sharing ONa3W trigonal pyramids. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReW3 by Materials Project

W3Re crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. W is bonded in a 6-coordinate geometry to two equivalent W and four equivalent Re atoms. Both W–W bond lengths are 2.53 Å. All W–Re bond lengths are 2.83 Å. Re is bonded to twelve equivalent W atoms to form a mixture of edge and face-sharing ReW12 cuboctahedra.

36 MATERIALS SCIENCE↗