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At least 163 records · Page 9
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DOE OSTI2020

Materials Data on MoC by Materials Project

MoC is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo4+ is bonded to six C4- atoms to form a mixture of edge, face, and corner-sharing MoC6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.18 Å) and three longer (2.23 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Mo4+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. In the second C4- site, C4- is bonded to six equivalent Mo4+ atoms to form a mixture of distorted edge and corner-sharing CMo6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°.

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Materials Data on LiI by Materials Project

LiI is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent I1- atoms to form a mixture of face, edge, and corner-sharing LiI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–I bond lengths are 3.01 Å. I1- is bonded to six equivalent Li1+ atoms to form a mixture of distorted edge and corner-sharing ILi6 pentagonal pyramids.

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Materials Data on CrAs by Materials Project

CrAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent As3- atoms to form a mixture of corner, edge, and face-sharing CrAs6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cr–As bond lengths are 2.53 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Cr3+ atoms.

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Materials Data on TiAs by Materials Project

TiAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent As3- atoms to form a mixture of distorted corner and edge-sharing TiAs6 pentagonal pyramids. All Ti–As bond lengths are 2.61 Å. As3- is bonded to six equivalent Ti3+ atoms to form a mixture of corner, edge, and face-sharing AsTi6 octahedra. The corner-sharing octahedral tilt angles are 47°.

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Materials Data on AgI by Materials Project

AgI is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent I1- atoms to form a mixture of edge and corner-sharing AgI6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Ag–I bond distances ranging from 2.98–3.21 Å. I1- is bonded to six equivalent Ag1+ atoms to form a mixture of edge and corner-sharing IAg6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°.

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Materials Data on CaTe by Materials Project

CaTe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Te2- atoms to form a mixture of edge, corner, and face-sharing CaTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ca–Te bond distances ranging from 3.20–3.22 Å. Te2- is bonded to six equivalent Ca2+ atoms to form a mixture of distorted edge and corner-sharing TeCa6 pentagonal pyramids.

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Materials Data on Fe3Se4 by Materials Project

Fe3Se4 is MAX Phase-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Fe3Se4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are three shorter (2.40 Å) and three longer (2.48 Å) Fe–Se bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (2.53 Å) and two longer (2.55 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Fe+2.67+ atoms to form a mixture of distorted corner and edge-sharing SeFe6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.67+ atoms.

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Materials Data on VP by Materials Project

VP1 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V3+ is bonded to six equivalent P3- atoms to form a mixture of distorted corner and edge-sharing VP6 pentagonal pyramids. All V–P bond lengths are 2.41 Å. P3- is bonded to six equivalent V3+ atoms to form a mixture of corner, edge, and face-sharing PV6 octahedra. The corner-sharing octahedral tilt angles are 47°.

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Materials Data on Ta3AlC2 by Materials Project

Ta3AlC2 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.86 Å. All Ta–C bond lengths are 2.20 Å. In the second Ta site, Ta is bonded to six equivalent C atoms to form edge-sharing TaC6 octahedra. All Ta–C bond lengths are 2.22 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. C is bonded to six Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on TiSb by Materials Project

TiSb is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted corner and edge-sharing TiSb6 pentagonal pyramids. All Ti–Sb bond lengths are 2.83 Å. Sb3- is bonded to six equivalent Ti3+ atoms to form a mixture of corner, edge, and face-sharing SbTi6 octahedra. The corner-sharing octahedral tilt angles are 46°.

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Materials Data on V2NiSe4 by Materials Project

V2NiSe4 is MAX Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one V2NiSe4 sheet oriented in the (0, 0, 1) direction. V3+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six equivalent VSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–Se bond distances ranging from 2.50–2.60 Å. Ni2+ is bonded to six equivalent Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent VSe6 octahedra, edges with six equivalent NiSe6 octahedra, and faces with two equivalent VSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ni–Se bond lengths are 2.48 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent V3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent V3+ and three equivalent Ni2+ atoms to form a mixture of distorted corner and edge-sharing SeV3Ni3 pentagonal pyramids.

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Materials Data on Cr3Te4 by Materials Project

Cr3Te4 is MAX Phase-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Cr3Te4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Cr–Te bond lengths are 2.81 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cr–Te bond distances ranging from 2.70–2.85 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Cr+2.67+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.67+ atoms.

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Materials Data on Bi2Pb2Se5 by Materials Project

Pb2Bi2Se5 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Pb2Bi2Se5 sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with three equivalent PbSe6 octahedra, corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with nine equivalent PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (3.09 Å) and three longer (3.10 Å) Pb–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent PbSe6 octahedra, edges with three equivalent PbSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.89 Å) and three longer (3.12 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Pb2+ and three equivalent Bi3+ atoms to form SeBi3Pb3 octahedra that share corners with three equivalent SePb6 octahedra and edges with nine SeBi3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Se2- site, Se2- is bonded to six equivalent Pb2+ atoms to form a mixture of corner and edge-sharing SePb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on La2PBr2 by Materials Project

La2PBr2 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one La2PBr2 sheet oriented in the (0, 0, 1) direction. La+2.50+ is bonded to three equivalent P3- and three equivalent Br1- atoms to form a mixture of corner and edge-sharing LaP3Br3 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–P bond lengths are 2.96 Å. All La–Br bond lengths are 3.10 Å. P3- is bonded to six equivalent La+2.50+ atoms to form edge-sharing PLa6 octahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent La+2.50+ atoms.

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Materials Data on La2PI2 by Materials Project

La2PI2 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one La2PI2 sheet oriented in the (0, 0, 1) direction. La+2.50+ is bonded to three equivalent P3- and three equivalent I1- atoms to form a mixture of edge and corner-sharing LaP3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–P bond lengths are 2.98 Å. All La–I bond lengths are 3.29 Å. P3- is bonded to six equivalent La+2.50+ atoms to form edge-sharing PLa6 octahedra. I1- is bonded in a 3-coordinate geometry to three equivalent La+2.50+ atoms.

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Materials Data on Lu2CCl2 by Materials Project

Lu2CCl2 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Lu2CCl2 sheets oriented in the (0, 0, 1) direction. Lu3+ is bonded to three equivalent C4- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing LuC3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–C bond lengths are 2.46 Å. All Lu–Cl bond lengths are 2.71 Å. C4- is bonded to six equivalent Lu3+ atoms to form edge-sharing CLu6 octahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Lu3+ atoms.

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Materials Data on NiAs by Materials Project

NiAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent As3- atoms to form a mixture of face, edge, and corner-sharing NiAs6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–As bond lengths are 2.45 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Ni3+ atoms.

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Materials Data on NiS by Materials Project

NiS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing NiS6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ni–S bond lengths are 2.37 Å. S2- is bonded in a 6-coordinate geometry to six equivalent Ni2+ atoms.

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