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At least 1,369 records · Page 76
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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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Materials Data on RbAg3S2 by Materials Project

RbAg3S2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one RbAg3S2 sheet oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (3.33 Å) and two longer (3.47 Å) Rb–S bond lengths. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.90 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are two shorter (2.55 Å) and one longer (2.87 Å) Ag–S bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.98 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and five Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Ag1+ atoms.

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Materials Data on NbCrN by Materials Project

NbCrN crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NbCrN sheet oriented in the (0, 0, 1) direction. Nb is bonded to five equivalent N atoms to form a mixture of distorted edge and corner-sharing NbN5 square pyramids. There are four shorter (2.17 Å) and one longer (2.35 Å) Nb–N bond lengths. Cr is bonded in a single-bond geometry to one N atom. The Cr–N bond length is 2.04 Å. N is bonded to five equivalent Nb and one Cr atom to form a mixture of edge and corner-sharing NNb5Cr octahedra. The corner-sharing octahedral tilt angles are 15°.

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Materials Data on Ce2O3 by Materials Project

Ce2O3 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one Ce2O3 sheet oriented in the (0, 0, 1) direction. Ce3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Ce–O bond lengths are 2.09 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Ce3+ atoms.

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Materials Data on LaS by Materials Project

LaS crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LaS sheet oriented in the (0, 0, 1) direction. La2+ is bonded to five equivalent S2- atoms to form a mixture of distorted corner and edge-sharing LaS5 square pyramids. There are four shorter (2.90 Å) and one longer (2.93 Å) La–S bond lengths. S2- is bonded to five equivalent La2+ atoms to form a mixture of corner and edge-sharing SLa5 square pyramids.

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Materials Data on KMnP by Materials Project

KMnP crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one KMnP sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. All K–P bond lengths are 3.28 Å. Mn2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. All Mn–P bond lengths are 2.29 Å. P3- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Mn2+ atoms.

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Materials Data on NbNiTe2 by Materials Project

NbNiTe2 crystallizes in the orthorhombic Pmna space group. The structure is two-dimensional and consists of one NbNiTe2 sheet oriented in the (0, 1, 0) direction. Nb2+ is bonded in a 6-coordinate geometry to four Te2- atoms. There are two shorter (2.81 Å) and two longer (2.85 Å) Nb–Te bond lengths. Ni2+ is bonded to four Te2- atoms to form a mixture of distorted edge and corner-sharing NiTe4 trigonal pyramids. There are two shorter (2.57 Å) and two longer (2.60 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 Nb2+ and two equivalent Ni2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Nb2+ and two equivalent Ni2+ atoms.

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Materials Data on PbS by Materials Project

PbS crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of one PbS sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded to five equivalent S2- atoms to form a mixture of edge and corner-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.70–3.10 Å. S2- is bonded in a single-bond geometry to five equivalent Pb2+ atoms.

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Materials Data on CeS by Materials Project

CeS crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CeS sheet oriented in the (0, 0, 1) direction. Ce is bonded to five equivalent S atoms to form a mixture of distorted corner and edge-sharing CeS5 square pyramids. There are four shorter (2.83 Å) and one longer (2.86 Å) Ce–S bond lengths. S is bonded to five equivalent Ce atoms to form a mixture of corner and edge-sharing SCe5 square pyramids.

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Materials Data on Sn4Pt by Materials Project

PtSn4 crystallizes in the orthorhombic Ccce space group. The structure is two-dimensional and consists of two PtSn4 sheets oriented in the (0, 1, 0) direction. Pt is bonded in a 8-coordinate geometry to eight equivalent Sn atoms. There are four shorter (2.83 Å) and four longer (2.84 Å) Pt–Sn bond lengths. Sn is bonded in a 2-coordinate geometry to two equivalent Pt atoms.

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