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At least 1,477 records · Page 82
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DOE OSTI2020

Materials Data on Al2CdCl8 by Materials Project

CdAl2Cl8 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one CdAl2Cl8 sheet oriented in the (0, 1, 0) direction. Cd2+ is bonded to six Cl1- atoms to form CdCl6 octahedra that share corners with two AlCl4 tetrahedra and edges with two AlCl4 tetrahedra. There are a spread of Cd–Cl bond distances ranging from 2.65–2.75 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one CdCl6 octahedra and an edgeedge with one CdCl6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–Cl bond distances ranging from 2.10–2.20 Å. In the second Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one CdCl6 octahedra and an edgeedge with one CdCl6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–Cl bond distances ranging from 2.10–2.20 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cd2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cd2+ and one Al3+ atom.

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DOE OSTI2020

Materials Data on DyCl3 by Materials Project

DyCl3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two DyCl3 sheets oriented in the (0, 1, 0) direction. Dy3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Dy–Cl bond distances ranging from 2.65–2.94 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Dy3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Dy3+ atoms.

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DOE OSTI2020

Materials Data on ErSeI by Materials Project

ErSeI crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one ErSeI sheet oriented in the (0, 0, 1) direction. Er3+ is bonded to four equivalent Se2- and two equivalent I1- atoms to form a mixture of edge and corner-sharing ErSe4I2 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two shorter (2.83 Å) and two longer (2.85 Å) Er–Se bond lengths. Both Er–I bond lengths are 3.03 Å. Se2- is bonded in a rectangular see-saw-like geometry to four equivalent Er3+ atoms. I1- is bonded in an L-shaped geometry to two equivalent Er3+ atoms.

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DOE OSTI2020

Materials Data on UTe5 by Materials Project

UTe5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two UTe5 sheets oriented in the (0, 0, 1) direction. U4+ is bonded in a 9-coordinate geometry to nine Te+0.80- atoms. There are a spread of U–Te bond distances ranging from 3.05–3.19 Å. There are four inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 2-coordinate geometry to two equivalent U4+ and one Te+0.80- atom. The Te–Te bond length is 2.84 Å. In the second Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent U4+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted linear geometry to two equivalent U4+ atoms. In the fourth Te+0.80- site, Te+0.80- is bonded in a 1-coordinate geometry to one U4+ and two equivalent Te+0.80- atoms.

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DOE OSTI2020

Materials Data on CaInBr3 by Materials Project

CaInBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two CaInBr3 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.92 Å) and four longer (2.93 Å) Ca–Br bond lengths. In1+ is bonded in an L-shaped geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.22 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent In1+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on RbLiO by Materials Project

RbLiO crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two RbLiO sheets oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (2.91 Å) and two longer (2.95 Å) Rb–O bond lengths. Li1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. There is two shorter (1.91 Å) and one longer (1.98 Å) Li–O bond length. O2- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three equivalent Li1+ atoms.

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DOE OSTI2020

Materials Data on RbBrF4 by Materials Project

RbBrF4 crystallizes in the tetragonal I4/mcm space group. The structure is two-dimensional and consists of two RbBrF4 sheets oriented in the (0, 0, 1) direction. Rb is bonded in a distorted body-centered cubic geometry to eight equivalent F atoms. All Rb–F bond lengths are 3.06 Å. Br is bonded in a square co-planar geometry to four equivalent F atoms. All Br–F bond lengths are 1.93 Å. F is bonded in a 1-coordinate geometry to two equivalent Rb and one Br atom.

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DOE OSTI2020

Materials Data on Y2NCl3 by Materials Project

Y2NCl3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Y2NCl3 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five Cl1- atoms. Both Y–N bond lengths are 2.30 Å. There are a spread of Y–Cl bond distances ranging from 2.78–2.90 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four Cl1- atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) Y–N bond lengths. There are two shorter (2.75 Å) and two longer (2.76 Å) Y–Cl bond lengths. N3- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing NY4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Y3+ atoms.

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Materials Data on BaH8O5 by Materials Project

BaH8O5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two BaH8O5 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.98 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two equivalent H1+ atoms.

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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.

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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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DOE OSTI2020

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.

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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.

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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.

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DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

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