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DOE OSTI2020

Materials Data on Co(BW)3 by Materials Project

W3CoB3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent W+2.33+ sites. In the first W+2.33+ site, W+2.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.36–2.49 Å. In the second W+2.33+ site, W+2.33+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of W–B bond distances ranging from 2.32–2.52 Å. Co2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.07 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to seven W+2.33+ and two equivalent B3- atoms. Both B–B bond lengths are 1.90 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six W+2.33+, two equivalent Co2+, and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Si4W3 by Materials Project

U2W3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U3+ is bonded to seven Si4- atoms to form USi7 pentagonal bipyramids that share corners with four equivalent WSi6 octahedra, corners with six equivalent USi7 pentagonal bipyramids, corners with five equivalent WSi6 pentagonal pyramids, edges with three equivalent USi7 pentagonal bipyramids, edges with two equivalent WSi6 pentagonal pyramids, faces with two equivalent WSi6 octahedra, faces with two equivalent USi7 pentagonal bipyramids, and faces with four equivalent WSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of U–Si bond distances ranging from 2.81–2.97 Å. There are two inequivalent W+3.33+ sites. In the first W+3.33+ site, W+3.33+ is bonded to six Si4- atoms to form distorted WSi6 pentagonal pyramids that share corners with three equivalent WSi6 octahedra, corners with five equivalent USi7 pentagonal bipyramids, corners with four equivalent WSi6 pentagonal pyramids, edges with two equivalent USi7 pentagonal bipyramids, edges with four equivalent WSi6 pentagonal pyramids, faces with two equivalent WSi6 octahedra, and faces with four equivalent USi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of W–Si bond distances ranging from 2.54–2.64 Å. In the second W+3.33+ site, W+3.33+ is bonded to six Si4- atoms to form WSi6 octahedra that share corners with four equivalent WSi6 octahedra, corners with eight equivalent USi7 pentagonal bipyramids, corners with six equivalent WSi6 pentagonal pyramids, faces with four equivalent USi7 pentagonal bipyramids, and faces with four equivalent WSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of W–Si bond distances ranging from 2.64–2.69 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent U3+, five W+3.33+, and one Si4- atom. The Si–Si bond length is 2.56 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U3+, four W+3.33+, and one Si4- atom. The Si–Si bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(WO2)2 by Materials Project

Al(WO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent W+2.50+ sites. In the first W+2.50+ site, W+2.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six WO6 octahedra. There are four shorter (2.24 Å) and two longer (2.34 Å) W–O bond lengths. In the second W+2.50+ site, W+2.50+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent WO6 octahedra. All W–O bond lengths are 2.19 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There is one shorter (1.79 Å) and three longer (1.80 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three W+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent W+2.50+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(WO2)2 by Materials Project

Y(WO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve WO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. All Y–O bond lengths are 2.23 Å. There are two inequivalent W+2.50+ sites. In the first W+2.50+ site, W+2.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six WO6 octahedra. All W–O bond lengths are 2.23 Å. In the second W+2.50+ site, W+2.50+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent WO6 octahedra. All W–O bond lengths are 2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three W+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYW3 trigonal pyramids. In the second O2- site, O2- is bonded to one Y3+ and three equivalent W+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYW3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(WO2)2 by Materials Project

Y(WO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.52 Å. There are two inequivalent W+2.50+ sites. In the first W+2.50+ site, W+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.07 Å) W–O bond lengths. In the second W+2.50+ site, W+2.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.17 Å) and two longer (2.18 Å) W–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two W+2.50+ atoms to form a mixture of edge and corner-sharing OY2W2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two W+2.50+ atoms to form a mixture of edge and corner-sharing OY2W2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(WO2)2 by Materials Project

Mg(WO2)2 is Ilmenite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are three shorter (2.04 Å) and one longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four WO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share edges with two MgO6 octahedra and edges with four WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three WO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four equivalent WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.24 Å. There are nine inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four WO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 2.17–2.22 Å. In the second W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with six MgO6 octahedra and corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–69°. There are a spread of W–O bond distances ranging from 2.01–2.55 Å. In the third W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent WO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.15–2.18 Å. In the fourth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO4 trigonal pyramids, edges with two equivalent WO6 octahedra, and edges with four MgO6 octahedra. There are a spread of W–O bond distances ranging from 2.15–2.25 Å. In the fifth W3+ site, W3+ is bonded in a trigonal planar geometry to three O2- atoms. All W–O bond lengths are 2.02 Å. In the sixth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 2.14–2.23 Å. In the seventh W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with six MgO6 octahedra and corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–69°. There are a spread of W–O bond distances ranging from 2.01–2.47 Å. In the eighth W3+ site, W3+ is bonded in a trigonal planar geometry to three O2- atoms. All W–O bond lengths are 2.02 Å. In the ninth W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with three MgO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of W–O bond distances ranging from 2.00–2.38 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent W3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three W3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent W3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four W3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2MoW3(SeS2)2 by Materials Project

WTe2WSe2WS2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.45 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WSe2 sheet, W+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WTe2 sheet, W+3.33+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.71 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2MoW3(SeS2)2 by Materials Project

WTe2WSe2WS2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.45 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WSe2 sheet, W+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WTe2 sheet, W+3.33+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.71 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4MoW3(SeS)2 by Materials Project

WTe2MoTe2WSe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoTe2 sheet oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoTe2 sheet, Mo6+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.71 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.47 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WSe2 sheet, W+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.57 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WTe2 sheet, W+3.33+ is bonded to six equivalent 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 W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4MoW3(SeS)2 by Materials Project

(WTe2)2MoSe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoSe2 sheet oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; and two WTe2 sheets oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo6+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W+3.33+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W+3.33+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In each WTe2 sheet, W+3.33+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. All Te–W bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2MoW3(Se2S)2 by Materials Project

WTe2WSe2MoSe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoSe2 sheet oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo6+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.46 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WSe2 sheet, W+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WTe2 sheet, W+3.33+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.71 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4MoW3(SeS)2 by Materials Project

WTe2MoTe2WSe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoTe2 sheet oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoTe2 sheet, Mo6+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.71 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.47 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WSe2 sheet, W+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.57 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WTe2 sheet, W+3.33+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2MoW3(Se2S)2 by Materials Project

WTe2WSe2MoSe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoSe2 sheet oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo6+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.46 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WSe2 sheet, W+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WTe2 sheet, W+3.33+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.71 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2WO12 by Materials Project

Li2WO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.61 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. W is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of W–O bond distances ranging from 1.77–2.13 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Li, one W, and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a 4-coordinate geometry to two Li, one W, and one O atom. The O–O bond length is 1.50 Å. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one W, and one O atom. In the fourth O site, O is bonded in an L-shaped geometry to one Li and one W atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Li and one O atom. The O–O bond length is 1.30 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to two Li and one O atom. The O–O bond length is 1.25 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to one Li, one W, and one O atom. The O–O bond length is 1.45 Å. In the ninth O site, O is bonded in an L-shaped geometry to one Li and one O atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one W and one O atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one W and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg6W by Materials Project

KMg6W crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with four equivalent KMg12 cuboctahedra, corners with eight equivalent WMg12 cuboctahedra, edges with eight equivalent MgK2Mg8W2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with four equivalent MgK2Mg8W2 cuboctahedra, and faces with four equivalent WMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.27–3.45 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent W atoms to form distorted MgK2Mg8W2 cuboctahedra that share corners with twelve equivalent MgK2Mg8W2 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, edges with four equivalent WMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with six equivalent MgK2Mg8W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. There are one shorter (3.27 Å) and one longer (3.29 Å) Mg–W bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent W atoms. There are one shorter (2.81 Å) and one longer (2.83 Å) Mg–Mg bond lengths. Both Mg–W bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent W atoms. Both Mg–W bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent W atoms. Both Mg–W bond lengths are 2.97 Å. W is bonded to twelve Mg atoms to form WMg12 cuboctahedra that share corners with four equivalent WMg12 cuboctahedra, corners with eight equivalent KMg12 cuboctahedra, edges with eight equivalent MgK2Mg8W2 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, faces with four equivalent KMg12 cuboctahedra, and faces with four equivalent MgK2Mg8W2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2(WO3)3 by Materials Project

Na2(WO3)3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with nine equivalent NaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.78 Å. There are two inequivalent W+5.33+ sites. In the first W+5.33+ site, W+5.33+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with six equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All W–O bond lengths are 1.95 Å. 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 WO6 octahedra and faces with five equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.95 Å) and three longer (2.00 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and two W+5.33+ atoms to form a mixture of distorted edge, corner, and face-sharing ONa3W2 square pyramids. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent W+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(BW)3 by Materials Project

Ni(WB)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent W+2.33+ sites. In the first W+2.33+ site, W+2.33+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of W–B bond distances ranging from 2.31–2.54 Å. In the second W+2.33+ site, W+2.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.36–2.48 Å. Ni2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.10 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six W+2.33+, two equivalent Ni2+, and one B3- atom. The B–B bond length is 1.87 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to seven W+2.33+ and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn20(WC2)3 by Materials Project

Mn20(WC2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a cuboctahedral geometry to twelve equivalent Mn atoms. All W–Mn bond lengths are 2.54 Å. In the second W site, W is bonded in a distorted tetrahedral geometry to four equivalent Mn atoms. All W–Mn bond lengths are 2.45 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to one W and three equivalent C atoms to form a mixture of distorted edge and corner-sharing MnWC3 tetrahedra. All Mn–C bond lengths are 2.08 Å. In the second Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one W and two equivalent C atoms. Both Mn–C bond lengths are 2.10 Å. C is bonded in a 8-coordinate geometry to eight Mn atoms.

36 MATERIALS SCIENCE↗