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DOE OSTI2020

Materials Data on CsW3Br3Cl4 by Materials Project

CsW3Br3Cl4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Br1- atoms to form distorted CsBr6 octahedra that share corners with six equivalent CsBr6Cl6 cuboctahedra and corners with six WBrCl4 square pyramids. There are three shorter (3.73 Å) and three longer (3.74 Å) Cs–Br bond lengths. In the second Cs1+ site, Cs1+ is bonded to six Br1- and six Cl1- atoms to form distorted CsBr6Cl6 cuboctahedra that share corners with six equivalent CsBr6 octahedra, corners with six WBrCl4 square pyramids, and faces with six WBrCl4 square pyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are three shorter (3.92 Å) and three longer (4.23 Å) Cs–Br bond lengths. There are three shorter (3.84 Å) and three longer (3.99 Å) Cs–Cl bond lengths. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to one Br1- and four Cl1- atoms to form WBrCl4 square pyramids that share a cornercorner with one CsBr6Cl6 cuboctahedra, a cornercorner with one CsBr6 octahedra, edges with four WBrCl4 square pyramids, and a faceface with one CsBr6Cl6 cuboctahedra. The corner-sharing octahedral tilt angles are 64°. The W–Br bond length is 2.61 Å. There are a spread of W–Cl bond distances ranging from 2.51–2.53 Å. In the second W2+ site, W2+ is bonded to one Br1- and four Cl1- atoms to form WBrCl4 square pyramids that share a cornercorner with one CsBr6Cl6 cuboctahedra, a cornercorner with one CsBr6 octahedra, edges with four WBrCl4 square pyramids, and a faceface with one CsBr6Cl6 cuboctahedra. The corner-sharing octahedral tilt angles are 54°. The W–Br bond length is 2.61 Å. There are a spread of W–Cl bond distances ranging from 2.51–2.53 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Cs1+ and one W2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two Cs1+ and one W2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three W2+ atoms. In the second Cl1- site, Cl1- is bonded in a 9-coordinate geometry to three equivalent W2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three W2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W2NCl9 by Materials Project

W2NCl9 is alpha U-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two W2NCl9 clusters. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in an octahedral geometry to one N3- and five Cl1- atoms. The W–N bond length is 1.98 Å. All W–Cl bond lengths are 2.31 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to one N3- and five Cl1- atoms. The W–N bond length is 1.76 Å. There are a spread of W–Cl bond distances ranging from 2.29–2.93 Å. N3- is bonded in a linear geometry to two W6+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent W6+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH3W(CO)5 by Materials Project

W(CO)5(PH3) crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphine molecules and four W(CO)5 clusters. In each W(CO)5 cluster, W6+ is bonded in a square pyramidal geometry to five C+0.80- atoms. There are a spread of W–C bond distances ranging from 2.03–2.08 Å. There are five inequivalent C+0.80- sites. In the first C+0.80- site, C+0.80- is bonded in a distorted single-bond geometry to one W6+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.80- site, C+0.80- is bonded in a distorted single-bond geometry to one W6+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.80- site, C+0.80- is bonded in a distorted single-bond geometry to one W6+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.80- site, C+0.80- is bonded in a distorted single-bond geometry to one W6+ and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+0.80- site, C+0.80- is bonded in a distorted single-bond geometry to one W6+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.80- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.80- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.80- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2WO4 by Materials Project

Cu2WO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent W6+ sites. In the first 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 1.77–2.30 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.80–2.23 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.78–2.27 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.22 Å. There are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.42 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.91 Å. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.88 Å. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.85 Å. In the fifth Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.46 Å. In the sixth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.10 Å. In the seventh Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.88 Å. In the eighth Cu1+ site, Cu1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.43 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and two Cu1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three W6+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one W6+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one Cu1+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one W6+ and two Cu1+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one W6+ and two Cu1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and two Cu1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Cu1+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one W6+ and one Cu1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three W6+ and one Cu1+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WOF3 by Materials Project

WOF3 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of four WOF3 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing WO2F4 octahedra. The corner-sharing octahedral tilt angles are 4°. Both W–O bond lengths are 1.93 Å. There are two shorter (1.88 Å) and two longer (2.12 Å) W–F bond lengths. In the second W5+ site, W5+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing WO2F4 octahedra. The corner-sharing octahedral tilt angles are 5°. Both W–O bond lengths are 1.93 Å. There are two shorter (1.88 Å) and two longer (2.12 Å) W–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two W5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one W5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one W5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3P6WO24 by Materials Project

WFe3P6O24 crystallizes in the trigonal R3 space group. The structure is three-dimensional. W is bonded to six O 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. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.00 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 PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Fe–O bond lengths. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (2.00 Å) Fe–O bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There is three shorter (1.52 Å) and one longer (1.61 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3W by Materials Project

Re3W is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. W is bonded to twelve Re atoms to form WRe12 cuboctahedra that share corners with four equivalent WRe12 cuboctahedra, corners with eight equivalent ReRe8W4 cuboctahedra, edges with eight equivalent WRe12 cuboctahedra, edges with sixteen equivalent ReRe8W4 cuboctahedra, faces with four equivalent WRe12 cuboctahedra, and faces with fourteen ReRe8W4 cuboctahedra. There are eight shorter (2.79 Å) and four longer (2.80 Å) W–Re bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded to four equivalent W and eight Re atoms to form distorted ReRe8W4 cuboctahedra that share corners with twelve equivalent ReRe8W4 cuboctahedra, edges with eight equivalent WRe12 cuboctahedra, edges with sixteen ReRe8W4 cuboctahedra, faces with four equivalent WRe12 cuboctahedra, and faces with fourteen ReRe8W4 cuboctahedra. There are four shorter (2.79 Å) and four longer (2.80 Å) Re–Re bond lengths. In the second Re site, Re is bonded to four equivalent W and eight equivalent Re atoms to form distorted ReRe8W4 cuboctahedra that share corners with four equivalent ReRe8W4 cuboctahedra, corners with eight equivalent WRe12 cuboctahedra, edges with twenty-four ReRe8W4 cuboctahedra, faces with six equivalent WRe12 cuboctahedra, and faces with twelve ReRe8W4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgWO2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaWO2 by Materials Project

CaWO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form a mixture of distorted edge, corner, and face-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.32–2.57 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form a mixture of distorted edge, corner, and face-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.29–2.61 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form a mixture of distorted edge, corner, and face-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.33–2.57 Å. In the fourth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form a mixture of distorted edge, corner, and face-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.36–2.60 Å. There are four inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.11–2.25 Å. In the second W2+ site, W2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.09–2.42 Å. In the third W2+ site, W2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.08–2.58 Å. In the fourth W2+ site, W2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.11–2.35 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and three W2+ atoms to form distorted OCa3W3 octahedra that share corners with four OCa3W3 octahedra, corners with six OCa4W square pyramids, edges with four OCa3W3 octahedra, edges with three OCa4W square pyramids, and a faceface with one OCa4W square pyramid. The corner-sharing octahedra tilt angles range from 33–53°. In the second O2- site, O2- is bonded to three Ca2+ and three W2+ atoms to form distorted OCa3W3 octahedra that share corners with four OCa3W3 octahedra, corners with six OCa4W square pyramids, edges with four OCa3W3 octahedra, edges with three OCa4W square pyramids, and a faceface with one OCa4W square pyramid. The corner-sharing octahedra tilt angles range from 33–53°. In the third O2- site, O2- is bonded to three Ca2+ and three W2+ atoms to form OCa3W3 octahedra that share corners with four OCa3W3 octahedra, corners with six OCa4W square pyramids, edges with four OCa3W3 octahedra, edges with three OCa4W square pyramids, and a faceface with one OCa4W square pyramid. The corner-sharing octahedra tilt angles range from 40–51°. In the fourth O2- site, O2- is bonded to three Ca2+ and three W2+ atoms to form OCa3W3 octahedra that share corners with four OCa3W3 octahedra, corners with six OCa4W square pyramids, edges with four OCa3W3 octahedra, edges with three OCa4W square pyramids, and a faceface with one OCa4W square pyramid. The corner-sharing octahedra tilt angles range from 40–51°. In the fifth O2- site, O2- is bonded to four Ca2+ and one W2+ atom to form distorted OCa4W square pyramids that share corners with six OCa3W3 octahedra, corners with four OCa4W square pyramids, edges with three OCa3W3 octahedra, edges with four OCa4W square pyramids, and a faceface with one OCa3W3 octahedra. The corner-sharing octahedra tilt angles range from 25–63°. In the sixth O2- site, O2- is bonded to four Ca2+ and one W2+ atom to form distorted OCa4W square pyramids that share corners with six OCa3W3 octahedra, corners with four OCa4W square pyramids, edges with three OCa3W3 octahedra, edges with four OCa4W square pyramids, and a faceface with one OCa3W3 octahedra. The corner-sharing octahedra tilt angles range from 23–65°. In the seventh O2- site, O2- is bonded to four Ca2+ and one W2+ atom to form distorted OCa4W square pyramids that share corners with six OCa3W3 octahedra, corners with four OCa4W square pyramids, edges with three OCa3W3 octahedra, edges with four OCa4W square pyramids, and a faceface with one OCa3W3 octahedra. The corner-sharing octahedra tilt angles range from 26–65°. In the eighth O2- site, O2- is bonded to four Ca2+ and one W2+ atom to form distorted OCa4W square pyramids that share corners with six OCa3W3 octahedra, corners with four OCa4W square pyramids, edges with three OCa3W3 octahedra, edges with four OCa4W square pyramids, and a faceface with one OCa3W3 octahedra. The corner-sharing octahedra tilt angles range from 22–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2W2O7 by Materials Project

W2Al2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent W4+ sites. In the first W4+ site, W4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.99–2.05 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four WO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of W–O bond distances ranging from 1.97–2.28 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four WO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are a spread of W–O bond distances ranging from 2.00–2.29 Å. In the fourth W4+ site, W4+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four WO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are four shorter (2.01 Å) and two longer (2.18 Å) W–O bond lengths. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Al–O bond distances ranging from 2.09–2.52 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four AlO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Al–O bond distances ranging from 1.98–2.13 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four AlO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are a spread of Al–O bond distances ranging from 1.96–2.13 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four AlO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Al–O bond distances ranging from 1.94–2.24 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Al3+ atoms to form OAl4 tetrahedra that share corners with six OAl4 tetrahedra and an edgeedge with one OAl2W2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two W4+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two W4+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two W4+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two W4+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W4+ and one Al3+ atom. In the seventh O2- site, O2- is bonded to two W4+ and two Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl2W2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaWO3 by Materials Project

CaWO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.82 Å. There are four inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of W–O bond distances ranging from 2.05–2.14 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of W–O bond distances ranging from 2.05–2.15 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of W–O bond distances ranging from 2.06–2.14 Å. In the fourth W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (2.06 Å) and two longer (2.15 Å) W–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two W4+ atoms to form distorted corner-sharing OCa2W2 tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two W4+ atoms to form distorted corner-sharing OCa2W2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two W4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two W4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two W4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two W4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgWO2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaWO2 by Materials Project

CaWO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are two shorter (2.31 Å) and three longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.33 Å. In the third Ca2+ site, Ca2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.21–2.54 Å. In the fourth Ca2+ site, Ca2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.22–2.53 Å. There are four inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 2.18–2.28 Å. In the second W2+ site, W2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 2.09–2.31 Å. In the third W2+ site, W2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 2.08–2.32 Å. In the fourth W2+ site, W2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 2.17–2.29 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W2+ atoms. In the second O2- site, O2- is bonded to three Ca2+ and three W2+ atoms to form OCa3W3 octahedra that share corners with four OCa3W2 trigonal bipyramids, edges with four OCa3W3 octahedra, and a faceface with one OCa3W2 trigonal bipyramid. In the third O2- site, O2- is bonded to three Ca2+ and three W2+ atoms to form OCa3W3 octahedra that share corners with four OCa3W2 trigonal bipyramids, edges with four OCa3W3 octahedra, and a faceface with one OCa3W2 trigonal bipyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent W2+ atoms. In the sixth O2- site, O2- is bonded to three Ca2+ and two equivalent W2+ atoms to form distorted OCa3W2 trigonal bipyramids that share corners with four OCa3W3 octahedra, edges with two equivalent OCa3W2 trigonal bipyramids, and a faceface with one OCa3W3 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent W2+ atoms. In the eighth O2- site, O2- is bonded to three Ca2+ and two equivalent W2+ atoms to form distorted OCa3W2 trigonal bipyramids that share corners with four OCa3W3 octahedra, edges with two equivalent OCa3W2 trigonal bipyramids, and a faceface with one OCa3W3 octahedra. The corner-sharing octahedra tilt angles range from 44–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgW2O5 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAsWO5 by Materials Project

CaWAsO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Ca–O bond distances ranging from 2.24–2.58 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Ca–O bond distances ranging from 2.24–2.58 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.54 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.54 Å. There are four inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two CaO5 trigonal bipyramids and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.99–2.09 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two CaO5 trigonal bipyramids and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.99–2.09 Å. In the third W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two CaO5 trigonal bipyramids and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.99–2.09 Å. In the fourth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two CaO5 trigonal bipyramids and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.99–2.09 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.90 Å. In the second As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.90 Å. In the third As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.91 Å. In the fourth As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.91 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two W3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two W3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two W3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two W3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one W3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one W3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one W3+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one W3+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one W3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one W3+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one W3+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one W3+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a water-like geometry to two W3+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two W3+ atoms. In the nineteenth O2- site, O2- is bonded in an L-shaped geometry to two W3+ atoms. In the twentieth O2- site, O2- is bonded in an L-shaped geometry to two W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoW by Materials Project

Co(W) is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. W is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All W–Co bond lengths are 2.60 Å. Co is bonded in a body-centered cubic geometry to eight equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4W3Se2 by Materials Project

(WTe2)2WSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one WSe2 sheet oriented in the (0, 0, 1) direction and two WTe2 sheets oriented in the (0, 0, 1) direction. In the WSe2 sheet, W4+ is bonded to six Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.59 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent W4+ atoms. In each WTe2 sheet, W4+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.73 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. All Te–W bond lengths are 2.73 Å. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W4+ atoms. All Te–W bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2W2SeS by Materials Project

(WTe2)2WSe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one WS2 sheet oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and two WTe2 sheets oriented in the (0, 0, 1) direction. In the WS2 sheet, W4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.47 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the WSe2 sheet, W4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.57 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In each WTe2 sheet, W4+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. All Te–W bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗