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DOE OSTI2020

Materials Data on Be22W by Materials Project

Be22W crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded to twelve Be atoms to form a mixture of edge, face, and corner-sharing BeBe12 cuboctahedra. There are six shorter (2.05 Å) and six longer (2.26 Å) Be–Be bond lengths. In the second Be site, Be is bonded in a distorted linear geometry to twelve equivalent Be and two equivalent W atoms. All Be–Be bond lengths are 2.46 Å. Both Be–W bond lengths are 2.50 Å. In the third Be site, Be is bonded to twelve Be atoms to form a mixture of distorted edge, face, and corner-sharing BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.19–2.29 Å. In the fourth Be site, Be is bonded to eleven Be and one W atom to form a mixture of distorted edge, face, and corner-sharing BeBe11W cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.13–2.35 Å. The Be–W bond length is 2.54 Å. W is bonded in a 4-coordinate geometry to sixteen Be atoms.

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Materials Data on Ni4W by Materials Project

Ni4W crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. W is bonded to twelve Ni atoms to form WNi12 cuboctahedra that share corners with twelve NiNi9W3 cuboctahedra, edges with eight equivalent WNi12 cuboctahedra, edges with sixteen NiNi9W3 cuboctahedra, faces with two equivalent WNi12 cuboctahedra, and faces with sixteen NiNi9W3 cuboctahedra. There are eight shorter (2.54 Å) and four longer (2.57 Å) W–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent W and nine Ni atoms to form distorted NiNi9W3 cuboctahedra that share corners with three equivalent WNi12 cuboctahedra, corners with nine NiNi9W3 cuboctahedra, edges with four equivalent WNi12 cuboctahedra, edges with twenty NiNi9W3 cuboctahedra, faces with four equivalent WNi12 cuboctahedra, and faces with fourteen NiNi9W3 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.57 Å. In the second Ni site, Ni is bonded to three equivalent W and nine Ni atoms to form distorted NiNi9W3 cuboctahedra that share corners with three equivalent WNi12 cuboctahedra, corners with nine equivalent NiNi9W3 cuboctahedra, edges with four equivalent WNi12 cuboctahedra, edges with twenty NiNi9W3 cuboctahedra, faces with four equivalent WNi12 cuboctahedra, and faces with fourteen NiNi9W3 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. In the third Ni site, Ni is bonded to three equivalent W and nine Ni atoms to form distorted NiNi9W3 cuboctahedra that share corners with three equivalent WNi12 cuboctahedra, corners with nine NiNi9W3 cuboctahedra, edges with four equivalent WNi12 cuboctahedra, edges with twenty NiNi9W3 cuboctahedra, faces with four equivalent WNi12 cuboctahedra, and faces with fourteen NiNi9W3 cuboctahedra.

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Materials Data on Tl(WO3)6 by Materials Project

Tl(WO3)6 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with two equivalent TlO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–29°. There is four shorter (1.93 Å) and two longer (1.96 Å) W–O bond length. Tl1+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra. All Tl–O bond lengths are 3.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.83+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms.

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Materials Data on K(WO3)6 by Materials Project

K(WO3)6 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra. All K–O bond lengths are 3.36 Å. W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent W+5.83+ atoms.

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Materials Data on Na3(W2O3)2 by Materials Project

Na3(W2O3)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 2.44–2.83 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.63 Å. In the third 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 2.59–2.62 Å. W+2.25+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two equivalent W+2.25+ atoms to form a mixture of distorted edge and corner-sharing ONa3W2 trigonal bipyramids. In the second O2- site, O2- is bonded to three Na1+ and two equivalent W+2.25+ atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the third O2- site, O2- is bonded to three Na1+ and two equivalent W+2.25+ atoms to form a mixture of edge, corner, and face-sharing ONa3W2 square pyramids.

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Materials Data on Na3(WO3)4 by Materials Project

Na3(WO3)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.66–2.88 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.69–2.90 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.67–2.87 Å. W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–10°. There is four shorter (1.97 Å) and two longer (1.98 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two equivalent W+5.25+ atoms to form a mixture of distorted edge and corner-sharing ONa3W2 square pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent W+5.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent W+5.25+ atoms.

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Materials Data on Ni2W3N by Materials Project

W3Ni2N crystallizes in the cubic P4_132 space group. The structure is three-dimensional. W is bonded in a distorted bent 150 degrees geometry to six equivalent Ni and two equivalent N atoms. There are a spread of W–Ni bond distances ranging from 2.75–2.83 Å. Both W–N bond lengths are 2.10 Å. Ni is bonded to nine equivalent W and three equivalent Ni atoms to form NiNi3W9 cuboctahedra that share corners with fifteen equivalent NiNi3W9 cuboctahedra, edges with three equivalent NW6 octahedra, faces with ten equivalent NiNi3W9 cuboctahedra, and faces with four equivalent NW6 octahedra. All Ni–Ni bond lengths are 2.49 Å. N is bonded to six equivalent W atoms to form distorted NW6 octahedra that share corners with six equivalent NW6 octahedra, edges with six equivalent NiNi3W9 cuboctahedra, and faces with eight equivalent NiNi3W9 cuboctahedra. The corner-sharing octahedral tilt angles are 26°.

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Materials Data on Cs(WCl3)3 by Materials Project

Cs(WCl3)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. There are three shorter (3.65 Å) and three longer (3.68 Å) Cs–Cl bond lengths. W+2.67+ is bonded to five Cl1- atoms to form corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.41–2.49 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one W+2.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms.

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Materials Data on K(WCl3)3 by Materials Project

K(WCl3)3 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form distorted KCl6 octahedra that share corners with six equivalent WCl5 square pyramids and edges with three equivalent KCl6 octahedra. All K–Cl bond lengths are 3.39 Å. W+2.67+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share corners with two equivalent KCl6 octahedra and corners with four equivalent WCl5 square pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of W–Cl bond distances ranging from 2.41–2.51 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one W+2.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms.

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Materials Data on Rb(WCl3)3 by Materials Project

Rb(WCl3)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All Rb–Cl bond lengths are 3.50 Å. W+2.67+ is bonded to five Cl1- atoms to form corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.41–2.50 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one W+2.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms.

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Materials Data on SrCrW2 by Materials Project

SrW2Cr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent W atoms. All Sr–W bond lengths are 2.84 Å. W is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Cr atoms. All W–Cr bond lengths are 2.84 Å. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent W atoms.

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DOE OSTI2020

Materials Data on IrOsW by Materials Project

WOsIr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. W is bonded in a 4-coordinate geometry to four equivalent Os and six equivalent Ir atoms. All W–Os bond lengths are 2.59 Å. All W–Ir bond lengths are 3.00 Å. Os is bonded in a body-centered cubic geometry to four equivalent W and four equivalent Ir atoms. All Os–Ir bond lengths are 2.59 Å. Ir is bonded in a distorted q6 geometry to six equivalent W and four equivalent Os atoms.

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Materials Data on ScHgW2 by Materials Project

ScW2Hg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent W atoms. All Sc–W bond lengths are 2.87 Å. W is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Hg atoms. All W–Hg bond lengths are 2.87 Å. Hg is bonded in a distorted body-centered cubic geometry to eight equivalent W atoms.

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DOE OSTI2020

Materials Data on LiTaW2 by Materials Project

LiTaW2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent W atoms. All Li–W bond lengths are 2.75 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent W atoms. All Ta–W bond lengths are 2.75 Å. W is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ta atoms.

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Materials Data on LiPdW2 by Materials Project

LiW2Pd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent W and six equivalent Pd atoms. All Li–W bond lengths are 2.69 Å. All Li–Pd bond lengths are 3.11 Å. W is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pd atoms. All W–Pd bond lengths are 2.69 Å. Pd is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent W atoms.

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DOE OSTI2020

Materials Data on LaRe2W by Materials Project

LaWRe2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. La is bonded in a distorted body-centered cubic geometry to four equivalent W and ten Re atoms. All La–W bond lengths are 2.86 Å. There are four shorter (2.86 Å) and six longer (3.30 Å) La–Re bond lengths. W is bonded in a distorted body-centered cubic geometry to four equivalent La and four equivalent Re atoms. All W–Re bond lengths are 2.86 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent La, four equivalent W, and four equivalent Re atoms to form a mixture of distorted face and corner-sharing ReLa6Re4W4 tetrahedra. All Re–Re bond lengths are 2.86 Å. In the second Re site, Re is bonded to four equivalent La and four equivalent Re atoms to form distorted ReLa4Re4 tetrahedra that share corners with twelve equivalent ReLa6Re4W4 tetrahedra, edges with twelve equivalent ReLa4Re4 tetrahedra, and faces with four equivalent ReLa6Re4W4 tetrahedra.

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Materials Data on TiVW by Materials Project

VWTi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent V and four equivalent W atoms. All Ti–V bond lengths are 2.60 Å. All Ti–W bond lengths are 2.60 Å. V is bonded in a distorted q6 geometry to four equivalent Ti and six equivalent W atoms. All V–W bond lengths are 3.01 Å. W is bonded to four equivalent Ti and six equivalent V atoms to form a mixture of distorted face and corner-sharing WTi4V6 tetrahedra.

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Materials Data on TiTl2W by Materials Project

TiWTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to six equivalent W and eight equivalent Tl atoms. All Ti–W bond lengths are 3.40 Å. All Ti–Tl bond lengths are 2.94 Å. W is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Tl atoms. All W–Tl bond lengths are 2.94 Å. Tl is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent W atoms.

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