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At least 865 records · Page 48
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DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlV4C3 by Materials Project

V4AlC3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two aluminum molecules and two V4C3 sheets oriented in the (0, 0, 1) direction. In each V4C3 sheet, there are two inequivalent V+2.25+ sites. In the first V+2.25+ site, V+2.25+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 2.00 Å. In the second V+2.25+ site, V+2.25+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing VC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.08 Å) and three longer (2.10 Å) V–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six V+2.25+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six equivalent V+2.25+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BN by Materials Project

BN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. B3+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing BN6 pentagonal pyramids. All B–N bond lengths are 1.81 Å. N3- is bonded to six equivalent B3+ atoms to form a mixture of edge, corner, and face-sharing NB6 octahedra. The corner-sharing octahedral tilt angles are 47°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAs by Materials Project

MnAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent As3- atoms to form a mixture of corner, edge, and face-sharing MnAs6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Mn–As bond lengths are 2.52 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSe by Materials Project

NiSe 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 Se2- atoms to form a mixture of edge, corner, and face-sharing NiSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ni–Se bond lengths are 2.50 Å. Se2- is bonded in a 6-coordinate geometry to six equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2PbSe4 by Materials Project

PbBi2Se4 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three PbBi2Se4 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to six equivalent Se2- atoms to form PbSe6 octahedra that share corners with six equivalent BiSe6 octahedra, edges with six equivalent PbSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Pb–Se bond lengths are 3.08 Å. 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 two 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 a mixture of edge and corner-sharing SeBi3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Te4Pb by Materials Project

PbBi2Te4 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three PbBi2Te4 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to six equivalent Te2- atoms to form PbTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent PbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Pb–Te bond lengths are 3.28 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent PbTe6 octahedra, edges with three equivalent PbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.10 Å) and three longer (3.31 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Pb2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeBi3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH6C(NCl2)3 by Materials Project

CN3H6SbCl6 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four guanidinium molecules and four SbCl6 clusters. In two of the SbCl6 clusters, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.43 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In two of the SbCl6 clusters, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.41 Å) and two longer (2.43 Å) Sb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗