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DOE OSTI2020

Materials Data on Sb2Te2Se by Materials Project

Sb2SeTe2 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Sb2SeTe2 sheets oriented in the (0, 0, 1) direction. Sb3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of corner and edge-sharing SbTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Te bond lengths are 3.01 Å. All Sb–Se bond lengths are 3.04 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. Se2- is bonded to six equivalent Sb3+ atoms to form edge-sharing SeSb6 octahedra.

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Materials Data on Ge2Sb2Te5 by Materials Project

Ge2Sb2Te5 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ge2Sb2Te5 sheet oriented in the (0, 0, 1) direction. Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (2.84 Å) and three longer (3.30 Å) Ge–Te bond lengths. Sb1+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (3.02 Å) and three longer (3.19 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Sb1+ atoms to form TeSb6 octahedra that share corners with six equivalent TeGe3Sb3 octahedra and edges with twelve TeSb6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb1+ atoms to form a mixture of edge and corner-sharing TeGe3Sb3 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms.

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Materials Data on Ti3AlC2 by Materials Project

Ti3AlC2 is MAX Phase-like 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 in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.91 Å. All Ti–C bond lengths are 2.08 Å. In the second Ti site, Ti is bonded to six equivalent C atoms to form edge-sharing TiC6 octahedra. All Ti–C bond lengths are 2.20 Å. Al is bonded to six equivalent Ti atoms to form distorted AlTi6 cuboctahedra that share corners with six equivalent CTi6 octahedra, edges with six equivalent AlTi6 cuboctahedra, and edges with six equivalent CTi6 octahedra. The corner-sharing octahedral tilt angles are 21°. C is bonded to six Ti atoms to form CTi6 octahedra that share corners with three equivalent AlTi6 cuboctahedra, corners with three equivalent CTi6 octahedra, edges with three equivalent AlTi6 cuboctahedra, and edges with nine equivalent CTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Sn(BiTe2)2 by Materials Project

SnBi2Te4 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three SnBi2Te4 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded to six equivalent Te2- atoms to form SnTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent SnTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sn–Te bond lengths are 3.20 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SnTe6 octahedra, edges with three equivalent SnTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.09 Å) and three longer (3.30 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 Sn2+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeSn3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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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.

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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.

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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.

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Materials Data on Ge3(BiTe3)2 by Materials Project

Ge3Bi2Te6 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ge3Bi2Te6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded to six Te2- atoms to form a mixture of distorted edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three shorter (2.85 Å) and three longer (3.44 Å) Ge–Te bond lengths. In the second Ge2+ site, Ge2+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (2.84 Å) and three longer (3.32 Å) Ge–Te bond lengths. In the third Ge2+ site, Ge2+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are three shorter (2.85 Å) and three longer (3.33 Å) Ge–Te bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (3.07 Å) and three longer (3.25 Å) Bi–Te bond lengths. In the second Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (3.06 Å) and three longer (3.28 Å) Bi–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Ge2+ atoms to form a mixture of distorted edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge2+ atoms. In the third Te2- site, Te2- is bonded to three equivalent Ge2+ and three equivalent Bi3+ atoms to form TeGe3Bi3 octahedra that share corners with six TeBi6 octahedra and edges with twelve TeGe3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. In the fourth Te2- site, Te2- is bonded to six Bi3+ atoms to form a mixture of edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge2+ atoms. In the sixth Te2- site, Te2- is bonded to three equivalent Ge2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeGe3Bi3 octahedra. The corner-sharing octahedral tilt angles are 5°.

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Materials Data on Ge3(Te3As)2 by Materials Project

Ge3(AsTe3)2 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ge3(AsTe3)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six equivalent Te1- atoms to form a mixture of edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ge–Te bond lengths are 2.98 Å. In the second Ge4+ site, Ge4+ is bonded to six Te1- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent AsTe6 octahedra, edges with three equivalent AsTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.94 Å) and three longer (3.03 Å) Ge–Te bond lengths. As3- is bonded to six Te1- atoms to form AsTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.84 Å) and three longer (3.07 Å) As–Te bond lengths. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded to three equivalent Ge4+ and three equivalent As3- atoms to form TeGe3As3 octahedra that share corners with three equivalent TeGe6 octahedra and edges with nine TeGe3As3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Te1- site, Te1- is bonded in a 3-coordinate geometry to three equivalent As3- atoms. In the third Te1- site, Te1- is bonded to six Ge4+ atoms to form a mixture of edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

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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.

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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.

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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.

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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°.

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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.

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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.

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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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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↗
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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°.

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