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At least 685 records · Page 38
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DOE OSTI2020

Materials Data on Zr2NiP by Materials Project

Zr2NiP is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to three equivalent Ni and four equivalent P atoms. There are two shorter (2.73 Å) and one longer (2.88 Å) Zr–Ni bond lengths. There are a spread of Zr–P bond distances ranging from 2.72–2.84 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Ni and three equivalent P atoms. There are a spread of Zr–Ni bond distances ranging from 2.69–2.83 Å. There are two shorter (2.74 Å) and one longer (2.85 Å) Zr–P bond lengths. Ni is bonded in a 9-coordinate geometry to seven Zr and two equivalent P atoms. Both Ni–P bond lengths are 2.31 Å. P is bonded in a 9-coordinate geometry to seven Zr and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2CoP by Materials Project

Hf2CoP is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Co and three equivalent P atoms. There are a spread of Hf–Co bond distances ranging from 2.63–2.86 Å. There are two shorter (2.73 Å) and one longer (2.80 Å) Hf–P bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to three equivalent Co and four equivalent P atoms. There are two shorter (2.65 Å) and one longer (2.85 Å) Hf–Co bond lengths. There are three shorter (2.71 Å) and one longer (2.78 Å) Hf–P bond lengths. Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Co–P bond lengths are 2.31 Å. P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGa by Materials Project

ZrGa is delta Molybdenum Boride structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Zr is bonded in a 7-coordinate geometry to seven equivalent Ga atoms. There are five shorter (2.83 Å) and two longer (3.02 Å) Zr–Ga bond lengths. Ga is bonded in a 9-coordinate geometry to seven equivalent Zr and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnTe by Materials Project

MnTe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing MnTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Mn–Te bond lengths are 2.85 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSe by Materials Project

CoSe 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 Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Co–Se bond lengths are 2.46 Å. Se2- is bonded in a 6-coordinate geometry to six equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrS by Materials Project

CrS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–S bond lengths are 2.43 Å. S2- is bonded to six equivalent Cr2+ atoms to form a mixture of distorted edge and corner-sharing SCr6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Nb3Ge4 by Materials Project

Zr2Nb3Ge4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to two equivalent Nb and six Ge atoms. There are one shorter (3.04 Å) and one longer (3.11 Å) Zr–Nb bond lengths. There are a spread of Zr–Ge bond distances ranging from 2.63–2.85 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.73–3.12 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to four equivalent Zr and six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.61–2.93 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Zr, six Nb, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Zr, four Nb, and one Ge atom. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Zr and five Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiS by Materials Project

TiS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge and corner-sharing TiS6 pentagonal pyramids. All Ti–S bond lengths are 2.50 Å. S2- is bonded to six equivalent Ti2+ atoms to form a mixture of edge, corner, and face-sharing STi6 octahedra. The corner-sharing octahedral tilt angles are 45°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSb by Materials Project

MnSb is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent Sb2- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Mn–Sb bond lengths are 2.75 Å. Sb2- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoF6 by Materials Project

MoF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four molybdenum hexafluoride molecules. Mo6+ is bonded in an octahedral geometry to six F1- atoms. All Mo–F bond lengths are 1.87 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom.

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Materials Data on TiS by Materials Project

TiS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–S bond lengths are 2.50 Å. In the second Ti2+ site, Ti2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.37 Å) and three longer (2.59 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Ti2+ atoms to form a mixture of distorted corner and edge-sharing STi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 7°. In the second S2- site, S2- is bonded to six equivalent Ti2+ atoms to form a mixture of corner and edge-sharing STi6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbSCl9 by Materials Project

SbCl6SCl3 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four SCl3 clusters and four SbCl6 clusters. In each SCl3 cluster, S6+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) S–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In two of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.38 Å) and four 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 Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In two of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.41 Å) and four longer (2.42 Å) Sb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuS by Materials Project

CuS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing CuS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.49 Å) Cu–S bond lengths. In the second Cu2+ site, Cu2+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge and corner-sharing CuS6 pentagonal pyramids. All Cu–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing SCu6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second S2- site, S2- is bonded to six Cu2+ atoms to form a mixture of edge, face, and corner-sharing SCu6 octahedra. The corner-sharing octahedral tilt angles are 46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoF6 by Materials Project

MoF6 is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of two molybdenum hexafluoride molecules. Mo6+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Mo–F bond lengths are 1.87 Å. F1- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Ni4 by Materials Project

Ni4Ti3 is delta Molybdenum Boride-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti is bonded in a 9-coordinate geometry to nine Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.44–2.72 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to six equivalent Ti and eight Ni atoms. There are two shorter (2.52 Å) and six longer (2.92 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 8-coordinate geometry to six equivalent Ti and two equivalent Ni atoms. In the third Ni site, Ni is bonded in a 7-coordinate geometry to seven equivalent Ti and one Ni atom.

36 MATERIALS SCIENCE↗
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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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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