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At least 1,315 records · Page 73
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DOE OSTI2020

Materials Data on Ta2PtSe7 by Materials Project

Ta2PtSe7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ta2PtSe7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.64–2.78 Å. In the second Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share edges with two equivalent PtSe6 octahedra and edges with four equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.51–2.73 Å. Pt4+ is bonded to six Se2- atoms to form PtSe6 octahedra that share edges with two equivalent TaSe6 octahedra and edges with two equivalent PtSe6 octahedra. There are a spread of Pt–Se bond distances ranging from 2.53–2.72 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent Pt4+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt4+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTe5Pt by Materials Project

TaPtTe5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two TaPtTe5 sheets oriented in the (0, 1, 0) direction. Ta5+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.87–2.94 Å. Pt5+ is bonded to six Te2- atoms to form edge-sharing PtTe6 octahedra. All Pt–Te bond lengths are 2.72 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt5+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3B by Materials Project

Re3B crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Re3B sheets oriented in the (0, 1, 0) direction. there are two inequivalent Re sites. In the first Re site, Re is bonded in a 2-coordinate geometry to three equivalent B atoms. There are two shorter (2.25 Å) and one longer (2.59 Å) Re–B bond lengths. In the second Re site, Re is bonded in a distorted L-shaped geometry to two equivalent B atoms. Both Re–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to eight Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YBC by Materials Project

YBC crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four YBC sheets oriented in the (0, 1, 0) direction. Y is bonded in a distorted square co-planar geometry to four equivalent C atoms. All Y–C bond lengths are 2.45 Å. B is bonded in a single-bond geometry to one C atom. The B–C bond length is 1.49 Å. C is bonded in a distorted single-bond geometry to four equivalent Y and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSiO3 by Materials Project

CuSiO3 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one CuSiO3 sheet oriented in the (0, 1, 0) direction. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeAs2 by Materials Project

GeAs2 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two GeAs2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four As2- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.47–2.49 Å. In the second Ge4+ site, Ge4+ is bonded to four As2- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.48–2.54 Å. There are four inequivalent As2- sites. In the first As2- site, As2- is bonded in a distorted T-shaped geometry to three Ge4+ atoms. In the second As2- site, As2- is bonded in a 1-coordinate geometry to one Ge4+ and two equivalent As2- atoms. Both As–As bond lengths are 2.53 Å. In the third As2- site, As2- is bonded in a distorted trigonal non-coplanar geometry to one Ge4+ and two equivalent As2- atoms. In the fourth As2- site, As2- is bonded in a distorted trigonal non-coplanar geometry to three Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Te by Materials Project

Cu2Te crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one Cu2Te sheet oriented in the (0, 0, 1) direction. Cu1+ is bonded in a 7-coordinate geometry to four equivalent Cu1+ and three equivalent Te2- atoms. There are three shorter (2.48 Å) and one longer (2.59 Å) Cu–Cu bond lengths. All Cu–Te bond lengths are 2.67 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiAs by Materials Project

SiAs crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one SiAs sheet oriented in the (2, 0, -1) direction. there are three inequivalent Si sites. In the first Si site, Si is bonded to one Si and three As atoms to form distorted corner-sharing SiSiAs3 tetrahedra. The Si–Si bond length is 2.35 Å. There are one shorter (2.40 Å) and two longer (2.41 Å) Si–As bond lengths. In the second Si site, Si is bonded to one Si and three As atoms to form corner-sharing SiSiAs3 tetrahedra. There are one shorter (2.40 Å) and two longer (2.41 Å) Si–As bond lengths. In the third Si site, Si is bonded to one Si and three As atoms to form corner-sharing SiSiAs3 tetrahedra. The Si–Si bond length is 2.36 Å. There are two shorter (2.42 Å) and one longer (2.43 Å) Si–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three Si atoms. In the second As site, As is bonded in a distorted T-shaped geometry to three Si atoms. In the third As site, As is bonded in a distorted T-shaped geometry to three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmS by Materials Project

SmS crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two SmS sheets oriented in the (0, 0, 1) direction. Sm2+ is bonded to five equivalent S2- atoms to form a mixture of distorted corner and edge-sharing SmS5 square pyramids. There are four shorter (2.81 Å) and one longer (2.84 Å) Sm–S bond lengths. S2- is bonded to five equivalent Sm2+ atoms to form a mixture of corner and edge-sharing SSm5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VPO5 by Materials Project

VOPO4 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one VOPO4 sheet oriented in the (0, 0, 1) direction. V5+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four equivalent PO4 tetrahedra. There is one shorter (1.60 Å) and four longer (1.92 Å) V–O bond length. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO5 square pyramids. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VSO5 by Materials Project

VOSO4 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one VOSO4 sheet oriented in the (0, 0, 1) direction. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.63 Å) and four longer (2.04 Å) V–O bond length. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Cu by Materials Project

Zr2Cu crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Zr2Cu sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Zr–Cu bond lengths are 2.87 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTe2 by Materials Project

TaTe2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TaTe2 sheet oriented in the (2, 0, -1) direction. there are four inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.70–2.94 Å. In the second Ta4+ site, Ta4+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.65–2.93 Å. In the third Ta4+ site, Ta4+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.77–2.94 Å. In the fourth Ta4+ site, Ta4+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are four shorter (2.89 Å) and two longer (2.91 Å) Ta–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta4+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta4+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbCN2 by Materials Project

PbCN2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two PbCN2 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to five N3- atoms to form edge-sharing PbN5 square pyramids. There are a spread of Pb–N bond distances ranging from 2.39–2.68 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNiTe2 by Materials Project

TaNiTe2 crystallizes in the orthorhombic Pmna space group. The structure is two-dimensional and consists of one TaNiTe2 sheet oriented in the (0, 1, 0) direction. Ta3+ is bonded in a 6-coordinate geometry to four Te2- atoms. There are two shorter (2.80 Å) and two longer (2.84 Å) Ta–Te bond lengths. Ni1+ is bonded to four Te2- atoms to form a mixture of distorted corner and edge-sharing NiTe4 trigonal pyramids. There are two shorter (2.57 Å) and two longer (2.61 Å) Ni–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ta3+ and two equivalent Ni1+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ta3+ and two equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Se3 by Materials Project

In2Se3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three In2Se3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form distorted corner-sharing InSe4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.76 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.70 Å) and three longer (3.42 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one In3+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSiTe by Materials Project

ZrSiTe crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one ZrSiTe sheet oriented in the (0, 0, 1) direction. Zr is bonded in a 8-coordinate geometry to four equivalent Si and four equivalent Te atoms. All Zr–Si bond lengths are 2.83 Å. All Zr–Te bond lengths are 2.94 Å. Si is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Si atoms. All Si–Si bond lengths are 2.62 Å. Te is bonded in a 4-coordinate geometry to four equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4Se3 by Materials Project

In4Se3 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two In4Se3 sheets oriented in the (0, 1, 0) direction. there are four inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to five Se2- atoms to form distorted edge-sharing InSe5 square pyramids. There are a spread of In–Se bond distances ranging from 3.01–3.47 Å. In the second In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.68 Å) and one longer (2.75 Å) In–Se bond lengths. In the third In+1.50+ site, In+1.50+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. Both In–Se bond lengths are 2.84 Å. In the fourth In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.69 Å) and two longer (2.74 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+1.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+1.50+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to five In+1.50+ atoms.

36 MATERIALS SCIENCE↗