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DOE OSTI2020

Materials Data on RbP4(WO4)8 by Materials Project

RbP4(WO4)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.99 Å) and four longer (3.16 Å) Rb–O bond lengths. There are two inequivalent W+5.38+ sites. In the first W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of W–O bond distances ranging from 1.91–2.10 Å. In the second W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of W–O bond distances ranging from 1.84–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.38+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one W+5.38+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one W+5.38+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdW by Materials Project

PdW crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded to six equivalent W and six Pd atoms to form WPd6W6 cuboctahedra that share corners with twelve WPd6W6 cuboctahedra, edges with twelve WPd6W6 cuboctahedra, edges with twelve PdPd6W6 cuboctahedra, faces with six equivalent WPd6W6 cuboctahedra, and faces with twelve PdPd6W6 cuboctahedra. All W–W bond lengths are 2.79 Å. All W–Pd bond lengths are 2.82 Å. In the second W site, W is bonded to ten equivalent W and six Pd atoms to form WPd6W10 cuboctahedra that share corners with ten PdPd6W6 cuboctahedra, corners with twelve WPd6W6 cuboctahedra, edges with eight PdPd6W6 cuboctahedra, edges with sixteen WPd6W6 cuboctahedra, faces with sixteen equivalent WPd6W10 cuboctahedra, and faces with eighteen PdPd6W6 cuboctahedra. There are a spread of W–W bond distances ranging from 2.79–5.58 Å. All W–Pd bond lengths are 2.82 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to six equivalent W and six equivalent Pd atoms to form PdPd6W6 cuboctahedra that share corners with twelve PdPd6W6 cuboctahedra, edges with twelve equivalent WPd6W6 cuboctahedra, edges with twelve PdPd6W6 cuboctahedra, faces with six equivalent PdPd6W6 cuboctahedra, and faces with twelve equivalent WPd6W6 cuboctahedra. All Pd–Pd bond lengths are 2.79 Å. In the second Pd site, Pd is bonded to six W and six equivalent Pd atoms to form PdPd6W6 cuboctahedra that share corners with five equivalent WPd6W10 cuboctahedra, corners with twelve PdPd6W6 cuboctahedra, edges with ten WPd6W6 cuboctahedra, edges with twelve PdPd6W6 cuboctahedra, faces with six equivalent PdPd6W6 cuboctahedra, and faces with fifteen WPd6W6 cuboctahedra. All Pd–W bond lengths are 2.82 Å. All Pd–Pd bond lengths are 2.79 Å. In the third Pd site, Pd is bonded to six W and six equivalent Pd atoms to form PdPd6W6 cuboctahedra that share corners with five equivalent WPd6W10 cuboctahedra, corners with twelve PdPd6W6 cuboctahedra, edges with ten WPd6W6 cuboctahedra, edges with twelve PdPd6W6 cuboctahedra, faces with six equivalent PdPd6W6 cuboctahedra, and faces with fifteen WPd6W6 cuboctahedra. All Pd–Pd bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(WO4)8 by Materials Project

Rb(WO4)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Rb–O bond lengths are 2.95 Å. There are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of W–O bond distances ranging from 1.86–2.00 Å. In the second W site, W is bonded to six O atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of W–O bond distances ranging from 1.77–2.14 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one W atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one W atom. In the third O site, O is bonded in a distorted water-like geometry to two equivalent O atoms. Both O–O bond lengths are 2.06 Å. In the fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the eighth O site, O is bonded in a single-bond geometry to one W and one O atom. In the ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the tenth O site, O is bonded in a linear geometry to two W atoms. In the eleventh O site, O is bonded in a linear geometry to two W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg6W by Materials Project

LiMg6W crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent W atoms to form LiMg10W2 cuboctahedra that share corners with four equivalent WLi2Mg10 cuboctahedra, corners with six equivalent LiMg10W2 cuboctahedra, edges with two equivalent WLi2Mg10 cuboctahedra, edges with four equivalent MgLi2Mg10 cuboctahedra, faces with two equivalent LiMg10W2 cuboctahedra, faces with two equivalent MgLi2Mg10 cuboctahedra, and faces with two equivalent WLi2Mg10 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 2.99–3.08 Å. Both Li–W bond lengths are 3.17 Å. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.22 Å. There are one shorter (3.04 Å) and one longer (3.06 Å) Mg–W bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.22 Å. There are one shorter (3.04 Å) and one longer (3.06 Å) Mg–W bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.31 Å. Both Mg–W bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.31 Å. Both Mg–W bond lengths are 2.96 Å. In the fifth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent MgLi2Mg10 cuboctahedra, edges with four equivalent LiMg10W2 cuboctahedra, faces with two equivalent LiMg10W2 cuboctahedra, faces with two equivalent MgLi2Mg10 cuboctahedra, and faces with six equivalent WLi2Mg10 cuboctahedra. There are one shorter (3.11 Å) and two longer (3.17 Å) Mg–Mg bond lengths. In the sixth Mg site, Mg is bonded in a distorted water-like geometry to ten Mg and two equivalent W atoms. The Mg–Mg bond length is 3.24 Å. Both Mg–W bond lengths are 2.95 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent W atoms. All Mg–Mg bond lengths are 3.04 Å. There are one shorter (3.04 Å) and one longer (3.06 Å) Mg–W bond lengths. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent W atoms. Both Mg–Li bond lengths are 3.03 Å. Both Mg–Mg bond lengths are 3.04 Å. Both Mg–W bond lengths are 2.96 Å. W is bonded to two equivalent Li and ten Mg atoms to form WLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10W2 cuboctahedra, corners with six equivalent WLi2Mg10 cuboctahedra, edges with two equivalent LiMg10W2 cuboctahedra, faces with two equivalent LiMg10W2 cuboctahedra, faces with two equivalent WLi2Mg10 cuboctahedra, and faces with six equivalent MgLi2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgW2(Br3O)2 by Materials Project

W2Ag(OBr3)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one W2Ag(OBr3)2 sheet oriented in the (2, 0, -1) direction. there are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to two equivalent O2- and four Br1- atoms to form distorted WBr4O2 octahedra that share corners with two equivalent WBr4O2 octahedra, an edgeedge with one WBr4O2 octahedra, and an edgeedge with one AgBr6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 3°. Both W–O bond lengths are 1.94 Å. There are a spread of W–Br bond distances ranging from 2.55–2.70 Å. In the second W+4.50+ site, W+4.50+ is bonded to two equivalent O2- and four Br1- atoms to form distorted WBr4O2 octahedra that share corners with two equivalent WBr4O2 octahedra, an edgeedge with one WBr4O2 octahedra, and edges with two equivalent AgBr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. Both W–O bond lengths are 1.94 Å. There are a spread of W–Br bond distances ranging from 2.53–2.68 Å. Ag1+ is bonded to six Br1- atoms to form distorted AgBr6 pentagonal pyramids that share edges with three WBr4O2 octahedra and edges with two equivalent AgBr6 pentagonal pyramids. There are a spread of Ag–Br bond distances ranging from 2.84–3.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+4.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+4.50+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one W+4.50+ and one Ag1+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one W+4.50+ and two equivalent Ag1+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to one W+4.50+ and one Ag1+ atom. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to one W+4.50+ and two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiW2(Br4O)2 by Materials Project

W2Bi(OBr4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one W2Bi(OBr4)2 sheet oriented in the (0, 1, 1) direction. there are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to two O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing WBr4O2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. Both W–O bond lengths are 1.89 Å. There are a spread of W–Br bond distances ranging from 2.54–2.74 Å. In the second W+4.50+ site, W+4.50+ is bonded to two O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing WBr4O2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are one shorter (2.01 Å) and one longer (2.02 Å) W–O bond lengths. There are a spread of W–Br bond distances ranging from 2.53–2.68 Å. Bi3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.63–3.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+4.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+4.50+ atoms. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one W+4.50+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one W+4.50+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to one W+4.50+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one W+4.50+ and one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Origin of tungsten and geochemical controls on its occurrence and mobilization in shallow sediments from Fallon, Nevada, USA

In this study, tungsten (W) occurrence and speciation was investigated in sediments collected from Fallon, Nevada where previous studies have linked elevated W levels in human body fluids to an unusual cluster of childhood leukemia cases. The speciation of sedimentary W was determined by μ-XRF mapping and μ-XANES. The W content of the analyzed surface sediments ranged between 81 and 25,908 mg/kg, which is significantly higher than the W content in deeper sediments which ranged from 37 to 373 mg/kg at 30 cm depth. The μ-XANES findings reveal that approximately 20–50% of the total W in the shallow sediment occurs in the metallic form (W 0 ); the rest occurs in the oxide form (W VI O 3 ). Because W 0 does not occur naturally, its elevated concentrations in surface sediments point toward a possible local anthropogenic origin. The oxidation of metallic W 0 with meteoric waters likely leads to the formation of W VI O 3 . The chief water-soluble W species was identified as WO 4 2– by chromatographic separation and speciation modeling. These results led us to postulate that W 0 particles from a currently unknown but local source(s) is (are) deposited onto the soils and/or surface sediments. The W 0 in interaction with meteoric water is oxidized to W VI O 3 , and as these sediment-water interactions progress, WO 4 2– is formed in the water at pH ~7. Under pH < 7, and sufficient W concentrations, tungstate tends to polymerize, and polymerized species are less likely to adsorb onto sediments. Polymerized species have lower affinity than monomers, which leads to enhanced mobility of W.

58 GEOSCIENCES↗
DOE OSTI2020

Materials Data on CoP6(WO8)3 by Materials Project

CoP6(WO8)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent W+5.33+ sites. In the first W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.99 Å) and three longer (2.00 Å) W–O bond length. In the second W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) W–O bond length. In the third W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.99 Å) and three longer (2.00 Å) W–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.06 Å) Co–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–35°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one W+5.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PW4Cl11 by Materials Project

W4PCl11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two W4PCl11 sheets oriented in the (1, 0, 0) direction. there are two inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to one P3- and five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing WPCl5 octahedra. The corner-sharing octahedral tilt angles are 72°. The W–P bond length is 2.38 Å. There are a spread of W–Cl bond distances ranging from 2.42–2.61 Å. In the second W+3.50+ site, W+3.50+ is bonded to one P3- and five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing WPCl5 octahedra. The corner-sharing octahedral tilt angles are 72°. The W–P bond length is 2.38 Å. There are a spread of W–Cl bond distances ranging from 2.42–2.61 Å. P3- is bonded in a distorted single-bond geometry to four W+3.50+ and one Cl1- atom. The P–Cl bond length is 2.04 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P3- atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W+3.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WO2 by Materials Project

WO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of W–O bond distances ranging from 1.98–2.22 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of W–O bond distances ranging from 2.04–2.17 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of W–O bond distances ranging from 1.97–2.21 Å. In the fourth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of W–O bond distances ranging from 2.04–2.13 Å. In the fifth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of W–O bond distances ranging from 2.02–2.15 Å. In the sixth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of W–O bond distances ranging from 2.02–2.19 Å. In the seventh W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of W–O bond distances ranging from 2.00–2.11 Å. In the eighth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of W–O bond distances ranging from 2.05–2.17 Å. In the ninth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of W–O bond distances ranging from 2.03–2.13 Å. In the tenth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of W–O bond distances ranging from 2.05–2.15 Å. In the eleventh W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of W–O bond distances ranging from 2.03–2.12 Å. In the twelfth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of W–O bond distances ranging from 1.98–2.21 Å. In the thirteenth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of W–O bond distances ranging from 1.98–2.21 Å. In the fourteenth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of W–O bond distances ranging from 2.05–2.11 Å. In the fifteenth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of W–O bond distances ranging from 2.05–2.14 Å. In the sixteenth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of W–O bond distances ranging from 2.09–2.22 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to three W4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two W4+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three W4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three W4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal pyramidal geometry to four W4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three W4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the ninth O2- site, O2- is bonded in a T-shaped geometry to three W4+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three W4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three W4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three W4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three W4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to two W4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three W4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a trigonal pyramidal geometry to four W4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three W4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3W9C4 by Materials Project

Co3W9C4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a distorted T-shaped geometry to three equivalent W and three C atoms. There are one shorter (2.78 Å) and two longer (2.82 Å) W–W bond lengths. There are two shorter (2.12 Å) and one longer (2.21 Å) W–C bond lengths. In the second W site, W is bonded in a 10-coordinate geometry to eight W and two equivalent Co atoms. Both W–W bond lengths are 2.57 Å. Both W–Co bond lengths are 2.65 Å. Co is bonded in a 2-coordinate geometry to two equivalent W and two equivalent C atoms. Both Co–C bond lengths are 2.05 Å. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent W atoms to form distorted edge-sharing CW6 pentagonal pyramids. In the second C site, C is bonded to four equivalent W and two equivalent Co atoms to form CCo2W4 octahedra that share corners with six equivalent CCo2W4 octahedra and edges with two equivalent CW6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4(WO3)5 by Materials Project

Na4(WO3)5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.83 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.81 Å. There are three inequivalent W+5.20+ sites. In the first W+5.20+ site, W+5.20+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. In the second W+5.20+ site, W+5.20+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.96–2.06 Å. In the third W+5.20+ site, W+5.20+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are four shorter (1.99 Å) and two longer (2.04 Å) W–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent W+5.20+ atoms to form distorted ONa4W2 octahedra that share corners with four equivalent ONa4W2 octahedra, corners with sixteen ONa3W2 square pyramids, edges with four ONa3W2 square pyramids, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedral tilt angles are 60°. In the second O2- site, O2- is bonded to three Na1+ and two W+5.20+ atoms to form distorted ONa3W2 square pyramids that share corners with six ONa4W2 octahedra, corners with thirteen ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with four ONa3W2 square pyramids, faces with three ONa4W2 octahedra, and a faceface with one ONa3W2 square pyramid. The corner-sharing octahedra tilt angles range from 2–62°. In the third O2- site, O2- is bonded to three Na1+ and two W+5.20+ atoms to form distorted ONa3W2 square pyramids that share corners with seven ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with four ONa3W2 square pyramids, a faceface with one ONa4W2 octahedra, and faces with three ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O2- site, O2- is bonded to four Na1+ and two W+5.20+ atoms to form distorted ONa4W2 octahedra that share corners with six ONa4W2 octahedra, corners with fourteen ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with two equivalent ONa3W2 square pyramids, faces with two equivalent ONa4W2 octahedra, and faces with six ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–60°. In the fifth O2- site, O2- is bonded to three Na1+ and two W+5.20+ atoms to form distorted ONa3W2 square pyramids that share corners with four ONa4W2 octahedra, corners with thirteen ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with four ONa3W2 square pyramids, faces with two equivalent ONa4W2 octahedra, and faces with two equivalent ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 2–62°. In the sixth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent W+5.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PW4Cl11 by Materials Project

W4PCl11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two W4PCl11 sheets oriented in the (1, 0, 0) direction. there are two inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to one P3- and five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing WPCl5 octahedra. The corner-sharing octahedral tilt angles are 73°. The W–P bond length is 2.39 Å. There are a spread of W–Cl bond distances ranging from 2.42–2.61 Å. In the second W+3.50+ site, W+3.50+ is bonded to one P3- and five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing WPCl5 octahedra. The corner-sharing octahedral tilt angles are 73°. The W–P bond length is 2.39 Å. There are a spread of W–Cl bond distances ranging from 2.42–2.60 Å. P3- is bonded in a distorted single-bond geometry to four W+3.50+ and one Cl1- atom. The P–Cl bond length is 2.04 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W+3.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P3- atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5(WO3)6 by Materials Project

Na5(WO3)6 crystallizes in the orthorhombic Cmcm 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 ten NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.82 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.81 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.81 Å. There are two inequivalent W+5.17+ sites. In the first W+5.17+ site, W+5.17+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.93–2.00 Å. In the second W+5.17+ site, W+5.17+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of W–O bond distances ranging from 1.97–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent W+5.17+ atoms to form distorted ONa4W2 octahedra that share corners with six ONa4W2 octahedra, corners with sixteen ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with two equivalent ONa3W2 square pyramids, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 60–61°. In the second O2- site, O2- is bonded to three Na1+ and two W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, faces with two ONa4W2 octahedra, and faces with two ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–61°. In the third O2- site, O2- is bonded to three Na1+ and two W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, faces with two ONa4W2 octahedra, and faces with two ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O2- site, O2- is bonded to four Na1+ and two equivalent W+5.17+ atoms to form distorted ONa4W2 octahedra that share corners with six ONa4W2 octahedra, corners with sixteen ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with two equivalent ONa3W2 square pyramids, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 60–61°. In the fifth O2- site, O2- is bonded to four Na1+ and two equivalent W+5.17+ atoms to form distorted ONa4W2 octahedra that share corners with five ONa4W2 octahedra, corners with seventeen ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with three ONa3W2 square pyramids, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O2- site, O2- is bonded to three Na1+ and two equivalent W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with ten ONa4W2 octahedra, corners with nine ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with four equivalent ONa3W2 square pyramids, and faces with four equivalent ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O2- site, O2- is bonded to three Na1+ and two equivalent W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with four equivalent ONa3W2 square pyramids, and faces with four equivalent ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 59–60°. In the eighth O2- site, O2- is bonded to three Na1+ and two equivalent W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, and faces with four ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf9AsW4 by Materials Project

Hf9W4As crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to four W and one As atom. There are a spread of Hf–W bond distances ranging from 2.88–3.11 Å. The Hf–As bond length is 2.74 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent W and one As atom. Both Hf–W bond lengths are 2.92 Å. The Hf–As bond length is 3.12 Å. There are two inequivalent W sites. In the first W site, W is bonded to six equivalent Hf and six equivalent W atoms to form face-sharing WHf6W6 cuboctahedra. All W–W bond lengths are 2.74 Å. In the second W site, W is bonded in a 12-coordinate geometry to eight Hf and four W atoms. Both W–W bond lengths are 2.87 Å. As is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaFeWO6 by Materials Project

CaWFeO6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with four WO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.85 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with four WO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.83 Å. There are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six FeO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is four shorter (1.93 Å) and two longer (1.94 Å) W–O bond length. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six FeO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is four shorter (1.93 Å) and two longer (1.94 Å) W–O bond length. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six WO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is two shorter (1.98 Å) and four longer (1.99 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six WO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is two shorter (1.98 Å) and four longer (1.99 Å) Fe–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted square co-planar geometry to two equivalent Ca, one W, and one Fe atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca, one W, and one Fe atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca, one W, and one Fe atom. In the fourth O site, O is bonded in a distorted square co-planar geometry to two equivalent Ca, one W, and one Fe atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one W, and one Fe atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one W, and one Fe atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one W, and one Fe atom. In the eighth O site, O is bonded in a distorted square co-planar geometry to two Ca, one W, and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf9BW4 by Materials Project

Hf9W4B crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent W and one B atom. Both Hf–W bond lengths are 2.87 Å. The Hf–B bond length is 3.06 Å. In the second Hf site, Hf is bonded in a 1-coordinate geometry to four W and one B atom. There are a spread of Hf–W bond distances ranging from 2.94–3.10 Å. The Hf–B bond length is 2.55 Å. There are two inequivalent W sites. In the first W site, W is bonded to six equivalent Hf and six equivalent W atoms to form face-sharing WHf6W6 cuboctahedra. All W–W bond lengths are 2.70 Å. In the second W site, W is bonded in a 12-coordinate geometry to eight Hf and four W atoms. Both W–W bond lengths are 2.87 Å. B is bonded in a 6-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9W4S by Materials Project

Zr9W4S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted T-shaped geometry to two equivalent W and one S atom. Both Zr–W bond lengths are 2.97 Å. The Zr–S bond length is 3.13 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four W and one S atom. There are a spread of Zr–W bond distances ranging from 2.93–3.13 Å. The Zr–S bond length is 2.71 Å. There are two inequivalent W sites. In the first W site, W is bonded to six equivalent Zr and six equivalent W atoms to form face-sharing WZr6W6 cuboctahedra. All W–W bond lengths are 2.73 Å. In the second W site, W is bonded in a 12-coordinate geometry to eight Zr and four W atoms. Both W–W bond lengths are 2.86 Å. S is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗