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At least 199 records · Page 11
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DOE OSTI2020

Materials Data on HfP by Materials Project

HfP is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to six P atoms to form a mixture of face, edge, and corner-sharing HfP6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.56 Å) and three longer (2.69 Å) Hf–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded to six equivalent Hf atoms to form a mixture of distorted edge and corner-sharing PHf6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the second P site, P is bonded to six equivalent Hf atoms to form a mixture of edge and corner-sharing PHf6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAs by Materials Project

HfAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to six As atoms to form a mixture of face, edge, and corner-sharing HfAs6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.65 Å) and three longer (2.78 Å) Hf–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded to six equivalent Hf atoms to form a mixture of distorted edge and corner-sharing AsHf6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the second As site, As is bonded to six equivalent Hf atoms to form a mixture of edge and corner-sharing AsHf6 octahedra.

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DOE OSTI2020

Materials Data on Nb3AlC2 by Materials Project

Nb3AlC2 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.88 Å. All Nb–C bond lengths are 2.19 Å. In the second Nb site, Nb is bonded to six equivalent C atoms to form edge-sharing NbC6 octahedra. All Nb–C bond lengths are 2.25 Å. Al is bonded to six equivalent Nb atoms to form distorted AlNb6 cuboctahedra that share corners with six equivalent CNb6 octahedra, edges with six equivalent AlNb6 cuboctahedra, and edges with six equivalent CNb6 octahedra. The corner-sharing octahedral tilt angles are 17°. C is bonded to six Nb atoms to form CNb6 octahedra that share corners with three equivalent AlNb6 cuboctahedra, corners with three equivalent CNb6 octahedra, edges with three equivalent AlNb6 cuboctahedra, and edges with nine equivalent CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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DOE OSTI2020

Materials Data on ZnO by Materials Project

ZnO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.16 Å) and three longer (2.17 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.16 Å. In the third Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing ZnO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. All Zn–O bond lengths are 2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six Zn2+ atoms to form a mixture of corner, edge, and face-sharing OZn6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the third O2- site, O2- is bonded to six Zn2+ atoms to form a mixture of corner and edge-sharing OZn6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlS by Materials Project

TlS 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 Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six equivalent S1- atoms to form a mixture of corner and edge-sharing TlS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Tl–S bond lengths are 2.78 Å. In the second Tl1+ site, Tl1+ is bonded to six equivalent S1- atoms to form a mixture of corner and edge-sharing TlS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Tl–S bond lengths are 3.17 Å. S1- is bonded to six Tl1+ atoms to form a mixture of corner and edge-sharing STl6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiH by Materials Project

TiH is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to six equivalent H atoms to form a mixture of edge, face, and corner-sharing TiH6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–H bond lengths are 2.12 Å. H is bonded to six equivalent Ti atoms to form a mixture of distorted edge and corner-sharing HTi6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RuN by Materials Project

RuN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ru3+ is bonded to six equivalent N3- atoms to form a mixture of edge, face, and corner-sharing RuN6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ru–N bond lengths are 2.16 Å. N3- is bonded to six equivalent Ru3+ atoms to form a mixture of distorted edge and corner-sharing NRu6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgN by Materials Project

NAg is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag3+ is bonded to six equivalent N3- atoms to form a mixture of corner, edge, and face-sharing AgN6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ag–N bond lengths are 2.32 Å. N3- is bonded to six equivalent Ag3+ atoms to form a mixture of distorted corner and edge-sharing NAg6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScC by Materials Project

ScC is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent C3- atoms to form a mixture of face, edge, and corner-sharing ScC6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Sc–C bond lengths are 2.38 Å. C3- is bonded to six equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing CSc6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RhN by Materials Project

RhN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rh3+ is bonded to six equivalent N3- atoms to form a mixture of face, edge, and corner-sharing RhN6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Rh–N bond lengths are 2.18 Å. N3- is bonded to six equivalent Rh3+ atoms to form a mixture of distorted edge and corner-sharing NRh6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdN by Materials Project

PdN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pd2+ is bonded to six equivalent N2- atoms to form a mixture of face, edge, and corner-sharing PdN6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Pd–N bond lengths are 2.22 Å. N2- is bonded to six equivalent Pd2+ atoms to form a mixture of distorted edge and corner-sharing NPd6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsC 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. Os2- is bonded to six equivalent C2+ atoms to form a mixture of edge, face, and corner-sharing OsC6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Os–C bond lengths are 2.18 Å. C2+ is bonded to six equivalent Os2- atoms to form a mixture of distorted edge and corner-sharing COs6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbC by Materials Project

NbC is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb4+ is bonded to six equivalent C4- atoms to form a mixture of edge, face, and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Nb–C bond lengths are 2.29 Å. C4- is bonded to six equivalent Nb4+ atoms to form a mixture of distorted edge and corner-sharing CNb6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnP by Materials Project

MnP 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 P2- atoms to form a mixture of corner, edge, and face-sharing MnP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Mn–P bond lengths are 2.35 Å. P2- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HW by Materials Project

HW1 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded in a 6-coordinate geometry to six equivalent H atoms. All W–H bond lengths are 2.08 Å. H is bonded to six equivalent W atoms to form a mixture of face, edge, and corner-sharing HW6 octahedra. The corner-sharing octahedral tilt angles are 48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErH by Materials Project

H(Er) is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six equivalent H atoms. All Er–H bond lengths are 2.48 Å. H is bonded to six equivalent Er atoms to form a mixture of corner, edge, and face-sharing HEr6 octahedra. The corner-sharing octahedral tilt angles are 50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrH by Materials Project

CrH is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr is bonded to six equivalent H atoms to form a mixture of corner, edge, and face-sharing CrH6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Cr–H bond lengths are 1.94 Å. H is bonded to six equivalent Cr atoms to form a mixture of distorted corner and edge-sharing HCr6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdN by Materials Project

CdN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent N2- atoms to form a mixture of edge, face, and corner-sharing CdN6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Cd–N bond lengths are 2.43 Å. N2- is bonded to six equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing NCd6 pentagonal pyramids.

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