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At least 1,441 records · Page 80
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DOE OSTI2020

Materials Data on NbTe5Pd by Materials Project

NbPdTe5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NbPdTe5 sheets oriented in the (0, 1, 0) direction. Nb2+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are a spread of Nb–Te bond distances ranging from 2.86–2.95 Å. Pd2+ is bonded to six Te+0.80- atoms to form edge-sharing PdTe6 octahedra. There are a spread of Pd–Te bond distances ranging from 2.71–2.78 Å. There are five inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to two equivalent Nb2+ and one Pd2+ atom. In the second Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to one Nb2+ and two equivalent Pd2+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Nb2+ atoms. In the fourth Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to two equivalent Nb2+ and one Pd2+ atom. In the fifth Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to one Nb2+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBr2F by Materials Project

CsBr2F crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one CsBr2F sheet oriented in the (0, 0, 1) direction. Cs is bonded in a square co-planar geometry to four equivalent F atoms. All Cs–F bond lengths are 3.11 Å. Br is bonded in a 1-coordinate geometry to one F atom. The Br–F bond length is 2.49 Å. F is bonded to four equivalent Cs and two equivalent Br atoms to form a mixture of corner and edge-sharing FCs4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Gd2B3C2 by Materials Project

Gd2B3C2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two Gd2B3C2 sheets oriented in the (0, 1, 0) direction. Gd is bonded in a 4-coordinate geometry to four equivalent C atoms. All Gd–C bond lengths are 2.56 Å. There are two inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one C atom. The B–C bond length is 1.54 Å. In the second B site, B is bonded in a linear geometry to two equivalent C atoms. Both B–C bond lengths are 1.44 Å. C is bonded in a distorted linear geometry to four equivalent Gd and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdI2 by Materials Project

NdI2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two NdI2 sheets oriented in the (0, 0, 1) direction. Nd2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Nd–I bond lengths are 3.33 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Nd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3GeTe6 by Materials Project

Nb3GeTe6 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Nb3GeTe6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted face and edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.78–2.98 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted face and edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.83–2.97 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.82–2.90 Å. Ge4+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (2.81 Å) and two longer (2.85 Å) Ge–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.67+ and one Ge4+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.67+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.67+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCBr by Materials Project

GdCBr crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one GdCBr sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded in a 8-coordinate geometry to five equivalent C2- and three equivalent Br1- atoms. There are a spread of Gd–C bond distances ranging from 2.37–2.69 Å. There are two shorter (2.93 Å) and one longer (3.08 Å) Gd–Br bond lengths. C2- is bonded in a 6-coordinate geometry to five equivalent Gd3+ and one C2- atom. The C–C bond length is 1.33 Å. Br1- is bonded in a 3-coordinate geometry to three equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ti6CCl14 by Materials Project

Ti6CCl14 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Ti6CCl14 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to one C4- and four Cl1- atoms to form TiCCl4 square pyramids that share a cornercorner with one TiCCl4 square pyramid and edges with four equivalent TiCCl5 octahedra. The Ti–C bond length is 2.05 Å. All Ti–Cl bond lengths are 2.37 Å. In the second Ti3+ site, Ti3+ is bonded to one C4- and five Cl1- atoms to form TiCCl5 octahedra that share corners with two equivalent TiCCl5 octahedra, edges with two equivalent TiCCl5 octahedra, and edges with two equivalent TiCCl4 square pyramids. The corner-sharing octahedra tilt angles range from 0–45°. The Ti–C bond length is 2.16 Å. There are a spread of Ti–Cl bond distances ranging from 2.37–2.58 Å. C4- is bonded in an octahedral geometry to six Ti3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Ti3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ti3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Ti3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti3+ atoms.

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Materials Data on Hf3Te2 by Materials Project

Hf3Te2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Hf3Te2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to four equivalent Te atoms. All Hf–Te bond lengths are 2.95 Å. In the second Hf site, Hf is bonded in a distorted linear geometry to two equivalent Te atoms. Both Hf–Te bond lengths are 3.04 Å. Te is bonded in a 5-coordinate geometry to five Hf atoms.

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Materials Data on DySBr by Materials Project

DySBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one DySBr sheet oriented in the (0, 0, 1) direction. Dy3+ is bonded to four equivalent S2- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing DyS4Br2 octahedra. The corner-sharing octahedral tilt angles are 21°. There are two shorter (2.73 Å) and two longer (2.74 Å) Dy–S bond lengths. Both Dy–Br bond lengths are 2.83 Å. S2- is bonded to four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing SDy4 trigonal pyramids. Br1- is bonded in an L-shaped geometry to two equivalent Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySI by Materials Project

DySI crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one DySI sheet oriented in the (0, 0, 1) direction. Dy3+ is bonded to four equivalent S2- and two equivalent I1- atoms to form a mixture of edge and corner-sharing DyS4I2 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two shorter (2.73 Å) and two longer (2.74 Å) Dy–S bond lengths. Both Dy–I bond lengths are 3.06 Å. S2- is bonded to four equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SDy4 trigonal pyramids. I1- is bonded in an L-shaped geometry to two equivalent Dy3+ atoms.

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Materials Data on Ta2Te5Pd3 by Materials Project

Ta2Pd3Te5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ta2Pd3Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to five Pd and five Te atoms. There are a spread of Ta–Pd bond distances ranging from 2.82–3.03 Å. There are a spread of Ta–Te bond distances ranging from 2.84–2.88 Å. In the second Ta site, Ta is bonded in a 10-coordinate geometry to five Pd and five Te atoms. There are a spread of Ta–Pd bond distances ranging from 2.84–3.05 Å. There are a spread of Ta–Te bond distances ranging from 2.84–2.88 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four Ta and four Te atoms. There are a spread of Pd–Te bond distances ranging from 2.65–2.67 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Ta, two equivalent Pd, and four Te atoms. Both Pd–Pd bond lengths are 2.71 Å. There are a spread of Pd–Te bond distances ranging from 2.68–3.09 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to three Ta, two equivalent Pd, and four Te atoms. There are a spread of Pd–Te bond distances ranging from 2.68–3.06 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and three Pd atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and three Pd atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and two Pd atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to two Ta and two equivalent Pd atoms. In the fifth Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and two Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U4Te3O4 by Materials Project

U4O4Te3 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two U4O4Te3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent U+3.50+ sites. In the first U+3.50+ site, U+3.50+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All U–Te bond lengths are 3.39 Å. All U–O bond lengths are 2.27 Å. In the second U+3.50+ site, U+3.50+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All U–Te bond lengths are 3.19 Å. All U–O bond lengths are 2.40 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to eight equivalent U+3.50+ and eight equivalent O2- atoms. All Te–O bond lengths are 3.62 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four equivalent U+3.50+ atoms. O2- is bonded to four U+3.50+ and two equivalent Te2- atoms to form a mixture of face, edge, and corner-sharing OU4Te2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaThBr6 by Materials Project

CaThBr6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two CaThBr6 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ca–Br bond distances ranging from 2.85–3.19 Å. Th4+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Th–Br bond distances ranging from 2.93–3.04 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Th4+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Th4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrThBr6 by Materials Project

SrThBr6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two SrThBr6 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.00–3.26 Å. Th4+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Th–Br bond distances ranging from 2.95–3.04 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two equivalent Th4+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Sr2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr2+ and one Th4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaI2O by Materials Project

TaOI2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two TaOI2 sheets oriented in the (1, 0, 0) direction. Ta4+ is bonded in a distorted linear geometry to two equivalent O2- and four I1- atoms. Both Ta–O bond lengths are 1.95 Å. There are two shorter (2.79 Å) and two longer (2.91 Å) Ta–I bond lengths. O2- is bonded in a linear geometry to two equivalent Ta4+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Ta4+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3SBr7 by Materials Project

Nb3SBr7 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb3SBr7 sheet oriented in the (0, 0, 1) direction. Nb3+ is bonded to one S2- and five Br1- atoms to form distorted edge-sharing NbSBr5 octahedra. The Nb–S bond length is 2.41 Å. There are a spread of Nb–Br bond distances ranging from 2.57–2.85 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3TeBr4 by Materials Project

Hg3TeBr4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Hg3TeBr4 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one Te2- and three Br1- atoms. The Hg–Te bond length is 2.73 Å. There are a spread of Hg–Br bond distances ranging from 2.60–2.98 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one Te2- and three Br1- atoms. The Hg–Te bond length is 2.74 Å. There are a spread of Hg–Br bond distances ranging from 2.59–3.17 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one Te2- and five Br1- atoms. The Hg–Te bond length is 2.72 Å. There are a spread of Hg–Br bond distances ranging from 2.54–3.51 Å. Te2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RuCl2O by Materials Project

RuOCl2 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two RuOCl2 sheets oriented in the (0, 0, 1) direction. Ru4+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form a mixture of edge and corner-sharing RuCl4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ru–O bond lengths are 1.85 Å. All Ru–Cl bond lengths are 2.41 Å. O2- is bonded in a linear geometry to two equivalent Ru4+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Ru4+ atoms.

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