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At least 1,639 records · Page 91
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DOE OSTI2020

Materials Data on HfMg30WO32 by Materials Project

Mg30HfWO32 is Molybdenum Carbide MAX Phase-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 WO6 octahedra, corners with four MgO6 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 2.00–2.19 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgO6 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 2.13–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.17 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 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 2.09–2.23 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-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 0–7°. There are two shorter (2.14 Å) and four longer (2.17 Å) Mg–O bond lengths. 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 3–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. Hf is bonded to six O atoms to form HfO6 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 (2.02 Å) and four longer (2.13 Å) Hf–O bond lengths. W is bonded to six O atoms to form WO6 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°. All W–O bond lengths are 2.30 Å. There are eleven 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 OHfMg5 octahedra and edges with twelve OMg5W octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second 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 OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.17 Å. In the fifth O site, O is bonded to five Mg and one W atom to form a mixture of edge and corner-sharing OMg5W octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of O–Mg bond distances ranging from 2.00–2.17 Å. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.10 Å) and two longer (2.17 Å) O–Mg bond lengths. In the seventh 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 eighth O site, O is bonded to four equivalent Mg, one Hf, and one W atom to form OHfMg4W octahedra that share corners with six OHfMg4W octahedra and edges with twelve OMg5W 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 OMg6 octahedra that share corners with six OHfMg4W octahedra and edges with twelve OMg5W octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the tenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Na2Pt(WO6)6 by Materials Project

K6Na2Pt(WO6)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.74–3.22 Å. Na is bonded in a 4-coordinate geometry to three equivalent O atoms. All Na–O bond lengths are 2.45 Å. W is bonded to six O atoms to form distorted WO6 octahedra that share an edgeedge with one PtO6 octahedra and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.18 Å. Pt is bonded to six equivalent O atoms to form PtO6 octahedra that share edges with six equivalent WO6 octahedra. All Pt–O bond lengths are 2.04 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two equivalent K and two equivalent O atoms. Both O–O bond lengths are 1.46 Å. In the second O site, O is bonded in a see-saw-like geometry to one K, one Na, and two equivalent O atoms. In the third O site, O is bonded in a water-like geometry to two equivalent W atoms. In the fourth O site, O is bonded to one K, two equivalent W, and one Pt atom to form a mixture of distorted corner and edge-sharing OKPtW2 trigonal pyramids. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one W atom.

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DOE OSTI2020

Materials Data on CrReW2 by Materials Project

W2CrRe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two W2CrRe ribbons oriented in the (1, 0, 0) direction. W is bonded in a linear geometry to one Cr and one Re atom. The W–Cr bond length is 2.88 Å. The W–Re bond length is 2.32 Å. Cr 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 NbVW2 by Materials Project

NbVW2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbVW2 ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent W atoms. Both Nb–W bond lengths are 2.28 Å. V is bonded in a linear geometry to two equivalent W atoms. Both V–W bond lengths are 2.26 Å. W is bonded in a linear geometry to one Nb and one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlBW by Materials Project

WAlB crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. W is bonded in a 11-coordinate geometry to five equivalent Al and six equivalent B atoms. There are four shorter (2.72 Å) and one longer (2.93 Å) W–Al bond lengths. There are two shorter (2.37 Å) and four longer (2.38 Å) W–B bond lengths. Al is bonded in a 1-coordinate geometry to five equivalent W, four equivalent Al, and one B atom. All Al–Al bond lengths are 2.64 Å. The Al–B bond length is 2.32 Å. B is bonded in a 9-coordinate geometry to six equivalent W, one Al, and two equivalent B atoms. Both B–B bond lengths are 1.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3W by Materials Project

Li3W is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent W atoms to form distorted LiLi8W4 cuboctahedra that share corners with twelve equivalent LiLi8W4 cuboctahedra, edges with eight equivalent LiLi8W4 cuboctahedra, edges with eight equivalent WLi12 cuboctahedra, faces with four equivalent WLi12 cuboctahedra, and faces with ten equivalent LiLi8W4 cuboctahedra. There are four shorter (2.70 Å) and four longer (2.91 Å) Li–Li bond lengths. All Li–W bond lengths are 2.91 Å. In the second Li site, Li is bonded in a square co-planar geometry to eight equivalent Li and four equivalent W atoms. All Li–W bond lengths are 2.70 Å. W is bonded to twelve Li atoms to form WLi12 cuboctahedra that share corners with four equivalent WLi12 cuboctahedra, edges with eight equivalent WLi12 cuboctahedra, edges with sixteen equivalent LiLi8W4 cuboctahedra, faces with four equivalent WLi12 cuboctahedra, and faces with eight equivalent LiLi8W4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNbW2 by Materials Project

TiNbW2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiNbW2 ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent W atoms. Both Ti–W bond lengths are 2.30 Å. Nb is bonded in a linear geometry to two equivalent W atoms. Both Nb–W bond lengths are 2.29 Å. W is bonded in a linear geometry to one Ti and one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCrW2 by Materials Project

VW2Cr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two VW2Cr ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to two equivalent W atoms. Both V–W bond lengths are 2.16 Å. W is bonded in a linear geometry to one V and one Cr atom. The W–Cr bond length is 2.60 Å. Cr is bonded in a linear geometry to two equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbMoW2 by Materials Project

NbW2Mo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbW2Mo ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent W atoms. Both Nb–W bond lengths are 2.32 Å. W is bonded in a linear geometry to one Nb and one Mo atom. The W–Mo bond length is 2.26 Å. Mo is bonded in a linear geometry to two equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlW2C by Materials Project

W2AlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded to three equivalent Al and three equivalent C atoms to form a mixture of distorted face, edge, and corner-sharing WAl3C3 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. All W–Al bond lengths are 2.80 Å. All W–C bond lengths are 2.13 Å. Al is bonded in a 12-coordinate geometry to six equivalent W atoms. C is bonded to six equivalent W atoms to form edge-sharing CW6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeAsW by Materials Project

WGeAs is Magnesium tetraboride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. W is bonded in a 8-coordinate geometry to five equivalent Ge and three equivalent As atoms. There are three shorter (2.70 Å) and two longer (2.72 Å) W–Ge bond lengths. There are two shorter (2.57 Å) and one longer (2.63 Å) W–As bond lengths. Ge is bonded in a 5-coordinate geometry to five equivalent W atoms. As is bonded in a 4-coordinate geometry to three equivalent W and three equivalent As atoms. There are one shorter (2.46 Å) and two longer (2.82 Å) As–As bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLaW2 by Materials Project

CsLaW2 is Heusler structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent W atoms. All Cs–W bond lengths are 3.20 Å. La is bonded in a body-centered cubic geometry to eight equivalent W atoms. All La–W bond lengths are 3.20 Å. W is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiMo2W by Materials Project

TiWMo2 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 Mo atoms. All Ti–W bond lengths are 3.17 Å. All Ti–Mo bond lengths are 2.74 Å. W is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Mo atoms. All W–Mo bond lengths are 2.74 Å. Mo 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 TaMoW by Materials Project

TaWMo crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two TaWMo sheets oriented in the (0, 1, 0) direction. Ta is bonded in a 4-coordinate geometry to two equivalent W and two equivalent Mo atoms. Both Ta–W bond lengths are 2.81 Å. Both Ta–Mo bond lengths are 2.79 Å. W is bonded in a 4-coordinate geometry to two equivalent Ta and two equivalent Mo atoms. Both W–Mo bond lengths are 2.71 Å. Mo is bonded in a 4-coordinate geometry to two equivalent Ta and two equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbTcW2 by Materials Project

NbW2Tc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbW2Tc ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent W atoms. Both Nb–W bond lengths are 2.32 Å. W is bonded in a linear geometry to one Nb and one Tc atom. The W–Tc bond length is 2.24 Å. Tc is bonded in a linear geometry to two equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(WO3)3 by Materials Project

Rb(WO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.23–3.48 Å. W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with four equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–32°. There are a spread of W–O bond distances ranging from 1.94–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent W+5.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two equivalent W+5.67+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WO5 by Materials Project

WO5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two WO3 ribbons oriented in the (0, 1, 0) direction. In each WO3 ribbon, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.73–2.18 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent W atoms. In the second O site, O is bonded in a single-bond geometry to one W atom. In the third O site, O is bonded in a single-bond geometry to one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3W by Materials Project

Ta3W is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Ta and four equivalent W atoms to form a mixture of distorted edge, corner, and face-sharing TaTa4W4 tetrahedra. All Ta–Ta bond lengths are 2.84 Å. All Ta–W bond lengths are 2.84 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent W atoms. All Ta–W bond lengths are 3.28 Å. W is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms.

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