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At least 847 records · Page 47
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DOE OSTI2020

Materials Data on In3Te4 by Materials Project

In3Te4 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three In3Te4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent In+2.67+ sites. In the first In+2.67+ site, In+2.67+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing InTe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All In–Te bond lengths are 3.07 Å. In the second In+2.67+ site, In+2.67+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing InTe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.91 Å) and three longer (3.27 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six In+2.67+ atoms to form a mixture of edge and corner-sharing TeIn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent In+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3Se4 by Materials Project

Bi3Se4 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi3Se4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi+2.67+ sites. In the first Bi+2.67+ site, Bi+2.67+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Bi–Se bond lengths are 3.01 Å. In the second Bi+2.67+ site, Bi+2.67+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.87 Å) and three longer (3.22 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi+2.67+ atoms to form a mixture of edge and corner-sharing SeBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2TeI2 by Materials Project

La2TeI2 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three La2TeI2 sheets oriented in the (0, 0, 1) direction. La2+ is bonded to three equivalent Te2- and three equivalent I1- atoms to form a mixture of corner and edge-sharing LaTe3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–Te bond lengths are 3.17 Å. All La–I bond lengths are 3.32 Å. Te2- is bonded to six equivalent La2+ atoms to form edge-sharing TeLa6 octahedra. I1- is bonded in a 3-coordinate geometry to three equivalent La2+ 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 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.

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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 Ti3SiC2 by Materials Project

Ti3SiC2 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent C4- atoms to form edge-sharing TiC6 octahedra. All Ti–C bond lengths are 2.19 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to three equivalent Si4- and three equivalent C4- atoms. All Ti–Si bond lengths are 2.71 Å. All Ti–C bond lengths are 2.09 Å. Si4- is bonded in a 6-coordinate geometry to six equivalent Ti4+ atoms. C4- is bonded to six Ti4+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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.

36 MATERIALS SCIENCE↗
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Materials Data on CsYb3Se4 by Materials Project

CsYb3Se4 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Cs–Se bond lengths are 3.63 Å. There are two inequivalent Yb+2.33+ sites. In the first Yb+2.33+ site, Yb+2.33+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.92 Å) and three longer (3.00 Å) Yb–Se bond lengths. In the second Yb+2.33+ site, Yb+2.33+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Yb–Se bond lengths are 2.96 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cs1+ and three equivalent Yb+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCs3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 2–39°. In the second Se2- site, Se2- is bonded to six Yb+2.33+ atoms to form a mixture of corner and edge-sharing SeYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

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DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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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DOE OSTI2020

Materials Data on Ti4AlN3 by Materials Project

Ti4AlN3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six N atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.11 Å) and three longer (2.14 Å) Ti–N bond lengths. In the second Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ti–Al bond lengths are 2.83 Å. All Ti–N bond lengths are 2.07 Å. Al is bonded to six equivalent Ti and six equivalent Al atoms to form AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with six equivalent NTi6 octahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with six equivalent NTi6 octahedra, and faces with six equivalent AlTi6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 2.99 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Ti atoms to form NTi6 octahedra that share corners with three equivalent AlTi6Al6 cuboctahedra, corners with three equivalent NTi6 octahedra, edges with three equivalent AlTi6Al6 cuboctahedra, and edges with nine NTi6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second N site, N is bonded to six equivalent Ti atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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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