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DOE OSTI2020

Materials Data on TiRe2W by Materials Project

TiWRe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to six equivalent W and eight equivalent Re atoms. All Ti–W bond lengths are 3.14 Å. All Ti–Re bond lengths are 2.72 Å. W is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Re atoms. All W–Re bond lengths are 2.72 Å. Re is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2GaW by Materials Project

WMn2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. W is bonded in a body-centered cubic geometry to eight equivalent Mn and six equivalent Ga atoms. All W–Mn bond lengths are 2.56 Å. All W–Ga bond lengths are 2.96 Å. Mn is bonded in a body-centered cubic geometry to four equivalent W and four equivalent Ga atoms. All Mn–Ga bond lengths are 2.56 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent W and eight equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pa3W by Materials Project

Pa3W is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pa sites. In the first Pa site, Pa is bonded to eight Pa and four equivalent W atoms to form distorted PaPa8W4 cuboctahedra that share corners with twelve equivalent PaPa8W4 cuboctahedra, edges with eight equivalent PaPa8W4 cuboctahedra, edges with eight equivalent WPa12 cuboctahedra, faces with four equivalent WPa12 cuboctahedra, and faces with ten equivalent PaPa8W4 cuboctahedra. There are four shorter (3.02 Å) and four longer (3.28 Å) Pa–Pa bond lengths. All Pa–W bond lengths are 3.28 Å. In the second Pa site, Pa is bonded in a square co-planar geometry to eight equivalent Pa and four equivalent W atoms. All Pa–W bond lengths are 3.02 Å. W is bonded to twelve Pa atoms to form WPa12 cuboctahedra that share corners with four equivalent WPa12 cuboctahedra, edges with eight equivalent WPa12 cuboctahedra, edges with sixteen equivalent PaPa8W4 cuboctahedra, faces with four equivalent WPa12 cuboctahedra, and faces with eight equivalent PaPa8W4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4NbW7O24 by Materials Project

K4Na4NbW7O24 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven WO6 octahedra. There are a spread of K–O bond distances ranging from 2.82–2.87 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.80–2.85 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 1.99–2.05 Å. There are five inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 2.05–2.11 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. In the third W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.96–2.08 Å. In the fourth W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.94–1.99 Å. In the fifth W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.98 Å) and four longer (2.01 Å) W–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two W5+ atoms to form distorted OK4W2 octahedra that share corners with fourteen ONa4W2 octahedra, edges with four equivalent OK4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two W5+ atoms to form distorted ONa4W2 octahedra that share corners with ten OK4W2 octahedra and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the third O2- site, O2- is bonded to four equivalent K1+ and two W5+ atoms to form distorted OK4W2 octahedra that share corners with sixteen OK4W2 octahedra, edges with four OK4W2 octahedra, and faces with six OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W5+ atoms. In the fifth O2- site, O2- is bonded to four equivalent K1+, one Nb5+, and one W5+ atom to form distorted OK4NbW octahedra that share corners with twenty OK4W2 octahedra, edges with four equivalent OK4W2 octahedra, and faces with four equivalent OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one Nb5+, and one W5+ atom. In the seventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with ten OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with seven OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with eighteen OK4W2 octahedra, edges with two equivalent OK2Na2W2 octahedra, and faces with five OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with sixteen OK4W2 octahedra, edges with two equivalent OK2Na2W2 octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one Nb5+, and one W5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4Nb3W5O24 by Materials Project

K4Na4Nb3W5O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five WO6 octahedra. There are a spread of K–O bond distances ranging from 2.83–2.86 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.82–2.85 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.00–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 1.98–2.05 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four NbO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 1.98–2.05 Å. There are five inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 2.00–2.10 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.98–2.01 Å. In the third W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four NbO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.92–1.99 Å. In the fourth W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.95–2.04 Å. In the fifth W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.97–2.01 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with four OK4NbW octahedra, edges with two equivalent OK2Na2W2 octahedra, and faces with eight OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the second O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with twelve OK4NbW octahedra, edges with two equivalent OK2Na2W2 octahedra, and faces with four OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one Nb5+, and one W5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with ten OK4W2 octahedra, edges with two equivalent OK2Na2NbW octahedra, and faces with five OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one Nb5+, and one W5+ atom. In the seventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one Nb5+, and one W5+ atom to form distorted OK2Na2NbW octahedra that share corners with twelve OK4W2 octahedra, edges with two equivalent OK2Na2W2 octahedra, and faces with four OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one Nb5+, and one W5+ atom. In the ninth O2- site, O2- is bonded to four equivalent K1+ and two W5+ atoms to form distorted OK4W2 octahedra that share corners with six ONa4W2 octahedra, edges with four OK4NbW octahedra, and faces with six OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the tenth O2- site, O2- is bonded to four equivalent Na1+ and two W5+ atoms to form distorted ONa4W2 octahedra that share corners with six OK4W2 octahedra, edges with two equivalent ONa4W2 octahedra, and faces with six OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the eleventh O2- site, O2- is bonded to four equivalent K1+, one Nb5+, and one W5+ atom to form distorted OK4NbW octahedra that share corners with sixteen OK4W2 octahedra, edges with two equivalent OK4W2 octahedra, and faces with two equivalent OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one Nb5+, and one W5+ atom. In the thirteenth O2- site, O2- is bonded to four equivalent K1+ and two W5+ atoms to form distorted OK4W2 octahedra that share corners with ten OK4NbW octahedra, edges with two equivalent OK4W2 octahedra, and faces with six OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the fourteenth O2- site, O2- is bonded to four equivalent Na1+ and two W5+ atoms to form distorted ONa4W2 octahedra that share corners with six OK4W2 octahedra, edges with two equivalent ONa4W2 octahedra, and faces with six OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3W by Materials Project

K3W is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent K and four equivalent W atoms. All K–K bond lengths are 3.99 Å. All K–W bond lengths are 3.99 Å. In the second K site, K is bonded to eight equivalent K and four equivalent W atoms to form distorted KK8W4 cuboctahedra that share corners with four equivalent KK8W4 cuboctahedra, corners with eight equivalent WK12 cuboctahedra, edges with eight equivalent KK8W4 cuboctahedra, faces with four equivalent KK8W4 cuboctahedra, and faces with six equivalent WK12 cuboctahedra. All K–W bond lengths are 4.18 Å. W is bonded to twelve K atoms to form WK12 cuboctahedra that share corners with four equivalent WK12 cuboctahedra, corners with eight equivalent KK8W4 cuboctahedra, edges with eight equivalent WK12 cuboctahedra, faces with four equivalent WK12 cuboctahedra, and faces with six equivalent KK8W4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg30WO32 by Materials Project

Mg30HfWO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent WO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.09 Å) and four longer (2.17 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.16 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, an edgeedge with one WO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Mg–O bond distances ranging from 2.11–2.22 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one WO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.18 Å) Hf–O bond lengths. W is bonded to six O atoms to form WO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.22 Å) and four longer (2.30 Å) W–O bond lengths. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one W atom to form OMg5W octahedra that share corners with six OMg5W octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5W octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of corner and edge-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5W octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.12 Å) and two longer (2.14 Å) O–Mg bond lengths. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5W octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O site, O is bonded to five Mg and one W atom to form a mixture of corner and edge-sharing OMg5W octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O site, O is bonded to five Mg and one W atom to form a mixture of corner and edge-sharing OMg5W octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.11 Å) and two longer (2.18 Å) O–Mg bond lengths. In the eighth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg5W octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the ninth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2W3(S2O)4 by Materials Project

Cs2W3(S4O)2O2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Cs2W3(S4O)2 framework. In the Cs2W3(S4O)2 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five S+1.50- and one O2- atom. There are a spread of Cs–S bond distances ranging from 3.62–3.82 Å. The Cs–O bond length is 3.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to four S+1.50- and one O2- atom. There are a spread of Cs–S bond distances ranging from 3.53–3.87 Å. The Cs–O bond length is 2.98 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 5-coordinate geometry to four S+1.50- and one O2- atom. There are a spread of W–S bond distances ranging from 2.20–2.35 Å. The W–O bond length is 2.16 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four S+1.50- atoms. There are two shorter (2.18 Å) and two longer (2.29 Å) W–S bond lengths. In the third W6+ site, W6+ is bonded in a distorted bent 150 degrees geometry to three S+1.50- and two O2- atoms. There are a spread of W–S bond distances ranging from 2.48–2.57 Å. There is one shorter (1.77 Å) and one longer (2.01 Å) W–O bond length. There are eight inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to two Cs1+ and one W6+ atom. In the second S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to two Cs1+ and one W6+ atom. In the third S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to one W6+ and one O2- atom. The S–O bond length is 2.47 Å. In the fourth S+1.50- site, S+1.50- is bonded in a distorted L-shaped geometry to two W6+ atoms. In the fifth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two Cs1+ and one W6+ atom. In the sixth S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to two Cs1+ and one W6+ atom. In the seventh S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to one Cs1+, two W6+, and one O2- atom. The S–O bond length is 2.78 Å. In the eighth S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to two W6+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two W6+, and two S+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2TiW by Materials Project

TiTa2W is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent W atoms. All Ti–Ta bond lengths are 2.82 Å. All Ti–W bond lengths are 3.26 Å. Ta is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent W atoms. All Ta–W bond lengths are 2.82 Å. W is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgRu2W by Materials Project

MgWRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to six equivalent W and eight equivalent Ru atoms. All Mg–W bond lengths are 3.10 Å. All Mg–Ru bond lengths are 2.68 Å. W is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Ru atoms. All W–Ru bond lengths are 2.68 Å. Ru is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3SiW2 by Materials Project

W2Mn3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded in a 12-coordinate geometry to nine equivalent Mn and three equivalent Si atoms. There are three shorter (2.77 Å) and six longer (2.79 Å) W–Mn bond lengths. All W–Si bond lengths are 2.80 Å. Mn is bonded to six equivalent W, four equivalent Mn, and two equivalent Si atoms to form distorted MnMn4Si2W6 cuboctahedra that share corners with four equivalent SiMn6W6 cuboctahedra, corners with fourteen equivalent MnMn4Si2W6 cuboctahedra, edges with six equivalent MnMn4Si2W6 cuboctahedra, faces with six equivalent SiMn6W6 cuboctahedra, and faces with twelve equivalent MnMn4Si2W6 cuboctahedra. There are two shorter (2.32 Å) and two longer (2.46 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.40 Å. Si is bonded to six equivalent W and six equivalent Mn atoms to form SiMn6W6 cuboctahedra that share corners with twelve equivalent MnMn4Si2W6 cuboctahedra, edges with six equivalent SiMn6W6 cuboctahedra, faces with two equivalent SiMn6W6 cuboctahedra, and faces with eighteen equivalent MnMn4Si2W6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaMoW2 by Materials Project

TaW2Mo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaW2Mo ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent W atoms. Both Ta–W bond lengths are 2.34 Å. W is bonded in a linear geometry to one Ta and one Mo atom. The W–Mo bond length is 2.23 Å. Mo is bonded in a linear geometry to two equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbMoW by Materials Project

MoNbW crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two MoNbW sheets oriented in the (0, 1, 0) direction. Nb is bonded in a 4-coordinate geometry to two equivalent W and two equivalent Mo atoms. Both Nb–W bond lengths are 2.82 Å. Both Nb–Mo bond lengths are 2.81 Å. W is bonded in a 4-coordinate geometry to two equivalent Nb and two equivalent Mo atoms. Both W–Mo bond lengths are 2.72 Å. Mo is bonded in a 4-coordinate geometry to two equivalent Nb and two equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReMoW2 by Materials Project

W2MoRe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two W2MoRe ribbons oriented in the (1, 0, 0) direction. W is bonded in a linear geometry to one Mo and one Re atom. The W–Mo bond length is 2.29 Å. The W–Re bond length is 2.31 Å. Mo is bonded in a linear geometry to two equivalent W atoms. Re is bonded in a linear geometry to two equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbWO7 by Materials Project

(NbWO6)2O2 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional and consists of four water molecules and one NbWO6 framework. In the NbWO6 framework, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are four shorter (1.99 Å) and two longer (2.02 Å) Nb–O bond lengths. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Nb and one W atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Nb and one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNbW by Materials Project

TaNbW crystallizes in the orthorhombic Fmm2 space group. The structure is one-dimensional and consists of four TaNbW ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a 2-coordinate geometry to two equivalent W atoms. Both Ta–W bond lengths are 2.77 Å. Nb is bonded in a 10-coordinate geometry to two equivalent W atoms. Both Nb–W bond lengths are 2.80 Å. W is bonded in a 4-coordinate geometry to two equivalent Ta and two equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaReW2 by Materials Project

TaW2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaW2Re ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent W atoms. Both Ta–W bond lengths are 2.33 Å. W is bonded in a linear geometry to one Ta and one Re atom. The W–Re bond length is 2.25 Å. Re is bonded in a linear geometry to two equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TcMoW2 by Materials Project

W2MoTc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two W2MoTc ribbons oriented in the (1, 0, 0) direction. W is bonded in a linear geometry to one Mo and one Tc atom. The W–Mo bond length is 2.29 Å. The W–Tc bond length is 2.26 Å. Mo is bonded in a linear geometry to two equivalent W atoms. Tc is bonded in a linear geometry to two equivalent W atoms.

36 MATERIALS SCIENCE↗