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At least 1,045 records · Page 58
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DOE OSTI2020

Materials Data on VS by Materials Project

SV1 is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V2+ is bonded to six equivalent S2- atoms to form a mixture of distorted corner and edge-sharing VS6 pentagonal pyramids. All V–S bond lengths are 2.43 Å. S2- is bonded to six equivalent V2+ atoms to form a mixture of corner, edge, and face-sharing SV6 octahedra. The corner-sharing octahedral tilt angles are 44°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuF2 by Materials Project

CuF2 is zeta iron carbide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cu–F bond distances ranging from 1.95–2.27 Å. F1- is bonded in a distorted trigonal planar geometry to three equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4C by Materials Project

Fe4C is Iron carbide structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one carbanide;iron molecule. Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.79 Å. C is bonded in a tetrahedral geometry to four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoS by Materials Project

CoS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co2+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing CoS6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Co–S bond lengths are 2.32 Å. S2- is bonded in a 6-coordinate geometry to six equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoN by Materials Project

MoN is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner, edge, and face-sharing MoN6 pentagonal pyramids. All Mo–N bond lengths are 2.19 Å. N3- is bonded to six equivalent Mo3+ atoms to form a mixture of distorted corner, edge, and face-sharing NMo6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTe by Materials Project

ZrTe is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent Te2- atoms to form a mixture of distorted corner and edge-sharing ZrTe6 pentagonal pyramids. All Zr–Te bond lengths are 2.97 Å. Te2- is bonded to six equivalent Zr2+ atoms to form a mixture of distorted corner, edge, and face-sharing TeZr6 octahedra. The corner-sharing octahedral tilt angles are 43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2Ru by Materials Project

RuP2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ru6+ is bonded to six equivalent P3- atoms to form RuP6 octahedra that share corners with eight equivalent RuP6 octahedra, corners with six equivalent PPRu3 tetrahedra, and edges with two equivalent RuP6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.36 Å) and four longer (2.39 Å) Ru–P bond lengths. P3- is bonded to three equivalent Ru6+ and one P3- atom to form PPRu3 tetrahedra that share corners with three equivalent RuP6 octahedra, corners with thirteen equivalent PPRu3 tetrahedra, and an edgeedge with one PPRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°. The P–P bond length is 2.25 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 is zeta iron carbide-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaN by Materials Project

TaN is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge, corner, and face-sharing TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.24 Å. N3- is bonded to six equivalent Ta3+ atoms to form a mixture of distorted edge, corner, and face-sharing NTa6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2C3 by Materials Project

Lu2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Lu3+ is bonded in a 6-coordinate geometry to nine equivalent C2- atoms. There are a spread of Lu–C bond distances ranging from 2.44–2.75 Å. C2- is bonded to six equivalent Lu3+ and one C2- atom to form a mixture of distorted edge, corner, and face-sharing CLu6C trigonal bipyramids. The C–C bond length is 1.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTe by Materials Project

ZrTe is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent Te2- atoms to form a mixture of distorted corner, edge, and face-sharing ZrTe6 pentagonal pyramids. All Zr–Te bond lengths are 2.93 Å. Te2- is bonded to six equivalent Zr2+ atoms to form a mixture of distorted corner, edge, and face-sharing TeZr6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge2Pt by Materials Project

PtGe2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Pt is bonded to six equivalent Ge atoms to form a mixture of distorted edge and corner-sharing PtGe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.54 Å) and four longer (2.57 Å) Pt–Ge bond lengths. Ge is bonded in a 4-coordinate geometry to three equivalent Pt and three equivalent Ge atoms. There are one shorter (2.53 Å) and two longer (2.98 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoAs by Materials Project

CoAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co3+ is bonded to six equivalent As3- atoms to form a mixture of face, edge, and corner-sharing CoAs6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Co–As bond lengths are 2.41 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoC by Materials Project

MoC is Molybdenum Carbide MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.13 Å) and three longer (2.26 Å) Mo–C bond lengths. In the second Mo4+ site, Mo4+ is bonded to six equivalent C4- atoms to form a mixture of distorted edge and corner-sharing MoC6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. All Mo–C bond lengths are 2.19 Å. 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. The corner-sharing octahedral tilt angles are 5°. In the second C4- site, C4- is bonded to six Mo4+ atoms to form a mixture of face, edge, and corner-sharing CMo6 octahedra. The corner-sharing octahedra tilt angles range from 5–48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbN by Materials Project

NbN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb3+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. There are three shorter (2.23 Å) and three longer (2.26 Å) Nb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Nb3+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. In the second N3- site, N3- is bonded to six equivalent Nb3+ atoms to form a mixture of distorted edge and corner-sharing NNb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2C3 by Materials Project

Sc2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Sc2+ is bonded in a 6-coordinate geometry to nine equivalent C+1.33- atoms. There are a spread of Sc–C bond distances ranging from 2.34–2.65 Å. C+1.33- is bonded to six equivalent Sc2+ and one C+1.33- atom to form a mixture of distorted corner, edge, and face-sharing CSc6C trigonal bipyramids. The C–C bond length is 1.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrSb by Materials Project

CrSb 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 Sb3- atoms to form a mixture of face, edge, and corner-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Cr–Sb bond lengths are 2.75 Å. Sb3- is bonded in a 6-coordinate geometry to six equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAs by Materials Project

ZrAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr3+ is bonded to six As3- atoms to form a mixture of corner, edge, and face-sharing ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.68 Å) and three longer (2.82 Å) Zr–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six equivalent Zr3+ atoms to form a mixture of corner and edge-sharing AsZr6 octahedra. In the second As3- site, As3- is bonded to six equivalent Zr3+ atoms to form a mixture of distorted corner and edge-sharing AsZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗