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At least 1,639 records · Page 91
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DOE OSTI2020

Materials Data on CeAlCo by Materials Project

CeCoAl crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CeCoAl sheets oriented in the (1, 0, 0) direction. Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. There are one shorter (2.37 Å) and one longer (2.54 Å) Ce–Co bond lengths. Co is bonded in a 5-coordinate geometry to two equivalent Ce and three equivalent Al atoms. There are two shorter (2.48 Å) and one longer (2.56 Å) Co–Al bond lengths. Al is bonded in a 12-coordinate geometry to three equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Au by Materials Project

AuTe2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one AuTe2 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.73–3.15 Å. In the second Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.73–3.21 Å. There are four inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to three Au3+ atoms. In the second Te+1.50- site, Te+1.50- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to three Au3+ atoms. In the fourth Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to three Au3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTe3 by Materials Project

CeTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two CeTe3 sheets oriented in the (0, 1, 0) direction. Ce4+ is bonded in a 9-coordinate geometry to nine Te+1.33- atoms. There are a spread of Ce–Te bond distances ranging from 3.26–3.30 Å. There are three inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Ce4+ and four equivalent Te+1.33- atoms. All Te–Te bond lengths are 3.12 Å. In the second Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Ce4+ and four equivalent Te+1.33- atoms. In the third Te+1.33- site, Te+1.33- is bonded in a 5-coordinate geometry to five equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTi2O5 by Materials Project

TiO2SrTiO3 crystallizes in the orthorhombic Cmm2 space group. The structure is two-dimensional and consists of one TiO2SrTiO3 sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.94 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent TiO5 trigonal bipyramids and edges with two TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ti–O bond distances ranging from 1.87–2.23 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–22°. There are a spread of Ti–O bond distances ranging from 1.79–2.27 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–22°. There are a spread of Ti–O bond distances ranging from 1.81–2.01 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.17 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Ti4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted square pyramidal geometry to five Ti4+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a T-shaped geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3BAs2 by Materials Project

Cs3BAs2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Cs3BAs2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two equivalent As3- atoms. There are one shorter (3.70 Å) and one longer (4.00 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are two shorter (3.84 Å) and two longer (3.86 Å) Cs–As bond lengths. B3+ is bonded in a linear geometry to two equivalent As3- atoms. Both B–As bond lengths are 1.89 Å. As3- is bonded in a 1-coordinate geometry to four Cs1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSiTe3 by Materials Project

InSiTe3 crystallizes in the trigonal P3 space group. The structure is two-dimensional and consists of one InSiTe3 sheet oriented in the (0, 0, 1) direction. In2+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All In–Te bond lengths are 2.97 Å. Si4+ is bonded in a trigonal planar geometry to three equivalent Te2- atoms. All Si–Te bond lengths are 2.45 Å. Te2- is bonded in a water-like geometry to one In2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4C2Br5 by Materials Project

Ce4C2Br5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two Ce4C2Br5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ce+3.25+ sites. In the first Ce+3.25+ site, Ce+3.25+ is bonded to one C4- and four equivalent Br1- atoms to form distorted CeCBr4 square pyramids that share edges with four equivalent CeC4Br4 hexagonal bipyramids and edges with two equivalent CeCBr4 square pyramids. The Ce–C bond length is 2.27 Å. All Ce–Br bond lengths are 3.01 Å. In the second Ce+3.25+ site, Ce+3.25+ is bonded to four equivalent C4- and four Br1- atoms to form distorted CeC4Br4 hexagonal bipyramids that share corners with two equivalent CeC4Br4 hexagonal bipyramids, edges with three equivalent CeC4Br4 hexagonal bipyramids, edges with four equivalent CeCBr4 square pyramids, and faces with three equivalent CeC4Br4 hexagonal bipyramids. All Ce–C bond lengths are 2.65 Å. There are two shorter (3.06 Å) and two longer (3.16 Å) Ce–Br bond lengths. C4- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C4- atom. The C–C bond length is 1.42 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce+3.25+ atoms. In the second Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent Ce+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C by Materials Project

C crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of one C sheet oriented in the (0, 0, 1) direction. there are two inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.37 Å) and two longer (1.51 Å) C–C bond length. In the second C site, C is bonded in a trigonal non-coplanar geometry to three C atoms. The C–C bond length is 1.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UBC by Materials Project

UCB1 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two UCB1 sheets oriented in the (0, 1, 0) direction. U6+ is bonded in a 5-coordinate geometry to five equivalent C3- atoms. There are one shorter (2.34 Å) and four longer (2.47 Å) U–C bond lengths. B3- is bonded in a distorted single-bond geometry to one C3- atom. The B–C bond length is 1.58 Å. C3- is bonded to five equivalent U6+ and one B3- atom to form a mixture of distorted corner and edge-sharing CU5B octahedra. The corner-sharing octahedral tilt angles are 16°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Te5 by Materials Project

In2Te5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two In2Te5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four Te+0.80- atoms to form a mixture of edge and corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.78–2.92 Å. In the second In2+ site, In2+ is bonded to four Te+0.80- atoms to form a mixture of edge and corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.78–2.93 Å. There are five inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a rectangular see-saw-like geometry to four Te+0.80- atoms. There are a spread of Te–Te bond distances ranging from 2.99–3.15 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to three In2+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one In2+ and two equivalent Te+0.80- atoms. In the fourth Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one In2+ and two equivalent Te+0.80- atoms. In the fifth Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to three In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2Te5 by Materials Project

Re2Te5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Re2Te5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.75 Å. In the second Re5+ site, Re5+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.72–2.77 Å. In the third Re5+ site, Re5+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.76 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three Re5+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re5+ atoms. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ atom. In the fourth Te2- site, Te2- is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (3.04 Å) and two longer (3.07 Å) Te–Te bond lengths. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Re5+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Re5+ atoms. In the seventh Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ and one Te2- atom. In the eighth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH9C2NO3F by Materials Project

C2PNH9O3F crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two C2PNH9O3F sheets oriented in the (0, 1, 0) direction. there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3-, two H1+, and one O2- atom to form corner-sharing CH2NO tetrahedra. The C–N bond length is 1.50 Å. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.39 Å. P5+ is bonded in a distorted tetrahedral geometry to one H1+, two O2-, and one F1- atom. The P–H bond length is 1.41 Å. There is one shorter (1.50 Å) and one longer (1.52 Å) P–O bond length. The P–F bond length is 1.60 Å. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. Both N–H bond lengths are 1.06 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one C2- and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and two H1+ atoms. F1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on I by Materials Project

I crystallizes in the orthorhombic Fmmm space group. The structure is two-dimensional and consists of two I sheets oriented in the (0, 0, 1) direction. I is bonded in a square co-planar geometry to four equivalent I atoms. All I–I bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2CuS3 by Materials Project

CuFe2S3 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of two CuFe2S3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.21 Å) and one longer (2.26 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.21 Å) and one longer (2.25 Å) Fe–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.30 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.30 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.50+ and one Cu1+ atom. In the second S2- site, S2- is bonded to two equivalent Fe+2.50+ and two Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.50+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded to two equivalent Fe+2.50+ and two Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPbF3 by Materials Project

RbPbF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two RbPbF3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Rb–F bond distances ranging from 2.78–3.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Rb–F bond distances ranging from 2.77–3.03 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five F1- atoms to form distorted corner-sharing PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.20–2.54 Å. In the second Pb2+ site, Pb2+ is bonded to five F1- atoms to form corner-sharing PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.19–2.54 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Pb2+ atom. In the fifth F1- site, F1- is bonded in a see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmClF by Materials Project

SmClF crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one SmClF sheet oriented in the (0, 0, 1) direction. Sm2+ is bonded in a 8-coordinate geometry to four equivalent Cl1- and four equivalent F1- atoms. All Sm–Cl bond lengths are 2.88 Å. All Sm–F bond lengths are 2.51 Å. Cl1- is bonded in a 4-coordinate geometry to four equivalent Sm2+ atoms. F1- is bonded in a 4-coordinate geometry to four equivalent Sm2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrRuO3 by Materials Project

SrRuO3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two RuO2 sheets oriented in the (0, 0, 1) direction and two SrO sheets oriented in the (0, 0, 1) direction. In each RuO2 sheet, Ru4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ru–O bond lengths are 1.84 Å. O2- is bonded in a linear geometry to two equivalent Ru4+ atoms. In each SrO sheet, Sr2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.62 Å. O2- is bonded in a rectangular see-saw-like geometry to four equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbClF by Materials Project

PbFCl crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one PbFCl sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a distorted single-bond geometry to four equivalent Cl1- and one F1- atom. All Pb–Cl bond lengths are 2.97 Å. The Pb–F bond length is 2.21 Å. Cl1- is bonded to four equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing ClPb4 tetrahedra. F1- is bonded in a single-bond geometry to one Pb2+ atom.

36 MATERIALS SCIENCE↗