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DOE OSTI2020

Materials Data on Nb2AsC by Materials Project

Nb2AsC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb+3.50+ is bonded to three equivalent C4- and three equivalent As3- atoms to form a mixture of distorted face, edge, and corner-sharing NbAs3C3 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. All Nb–C bond lengths are 2.24 Å. All Nb–As bond lengths are 2.69 Å. C4- is bonded to six equivalent Nb+3.50+ atoms to form CNb6 octahedra that share corners with six equivalent AsNb6 pentagonal pyramids, edges with six equivalent CNb6 octahedra, and edges with six equivalent AsNb6 pentagonal pyramids. As3- is bonded to six equivalent Nb+3.50+ atoms to form distorted AsNb6 pentagonal pyramids that share corners with six equivalent CNb6 octahedra, edges with six equivalent CNb6 octahedra, and edges with six equivalent AsNb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 14°.

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Materials Data on Ta2GaC by Materials Project

Ta2GaC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 3-coordinate geometry to three equivalent Ga and three equivalent C atoms. All Ta–Ga bond lengths are 2.83 Å. All Ta–C bond lengths are 2.18 Å. Ga is bonded in a 12-coordinate geometry to six equivalent Ta atoms. C is bonded to six equivalent Ta atoms to form edge-sharing CTa6 octahedra.

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Materials Data on LiNb2O by Materials Project

LiNb2O is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to six equivalent Li and six equivalent Nb atoms to form LiLi6Nb6 cuboctahedra that share corners with six equivalent LiLi6Nb6 cuboctahedra, corners with six equivalent ONb6 octahedra, edges with six equivalent LiLi6Nb6 cuboctahedra, edges with six equivalent ONb6 octahedra, and faces with six equivalent LiLi6Nb6 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. All Li–Li bond lengths are 2.88 Å. All Li–Nb bond lengths are 3.09 Å. Nb is bonded in a 3-coordinate geometry to three equivalent Li and three equivalent O atoms. All Nb–O bond lengths are 2.29 Å. O is bonded to six equivalent Nb atoms to form distorted ONb6 octahedra that share corners with six equivalent LiLi6Nb6 cuboctahedra, edges with six equivalent LiLi6Nb6 cuboctahedra, and edges with six equivalent ONb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2InN by Materials Project

Ti2InN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent In and three equivalent N atoms. All Ti–In bond lengths are 3.00 Å. All Ti–N bond lengths are 2.10 Å. In is bonded to six equivalent Ti and six equivalent In atoms to form distorted InTi6In6 cuboctahedra that share corners with six equivalent InTi6In6 cuboctahedra, corners with six equivalent NTi6 octahedra, edges with six equivalent InTi6In6 cuboctahedra, edges with six equivalent NTi6 octahedra, and faces with six equivalent InTi6In6 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. All In–In bond lengths are 3.11 Å. N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent InTi6In6 cuboctahedra, edges with six equivalent InTi6In6 cuboctahedra, and edges with six equivalent NTi6 octahedra.

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DOE OSTI2020

Materials Data on Zr2TlC by Materials Project

Zr2TlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 3-coordinate geometry to three equivalent Tl and three equivalent C atoms. All Zr–Tl bond lengths are 3.22 Å. All Zr–C bond lengths are 2.31 Å. Tl is bonded to six equivalent Zr and six equivalent Tl atoms to form distorted TlZr6Tl6 cuboctahedra that share corners with six equivalent TlZr6Tl6 cuboctahedra, corners with six equivalent CZr6 octahedra, edges with six equivalent TlZr6Tl6 cuboctahedra, edges with six equivalent CZr6 octahedra, and faces with six equivalent TlZr6Tl6 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. All Tl–Tl bond lengths are 3.39 Å. C is bonded to six equivalent Zr atoms to form CZr6 octahedra that share corners with six equivalent TlZr6Tl6 cuboctahedra, edges with six equivalent TlZr6Tl6 cuboctahedra, and edges with six equivalent CZr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2AlC by Materials Project

Ta2AlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.86 Å. All Ta–C bond lengths are 2.19 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. C is bonded to six equivalent Ta atoms to form edge-sharing CTa6 octahedra.

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Materials Data on Tb2CBr by Materials Project

Tb2CBr is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to three equivalent C and three equivalent Br atoms to form a mixture of distorted corner, edge, and face-sharing TbC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. All Tb–C bond lengths are 2.49 Å. All Tb–Br bond lengths are 3.12 Å. C is bonded to six equivalent Tb atoms to form edge-sharing CTb6 octahedra. Br is bonded in a 6-coordinate geometry to six equivalent Tb atoms.

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Materials Data on Ti2GaN by Materials Project

Ti2GaN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Ga and three equivalent N atoms. All Ti–Ga bond lengths are 2.78 Å. All Ti–N bond lengths are 2.09 Å. Ga is bonded to six equivalent Ti atoms to form distorted GaTi6 cuboctahedra that share corners with six equivalent NTi6 octahedra, edges with six equivalent GaTi6 cuboctahedra, and edges with six equivalent NTi6 octahedra. The corner-sharing octahedral tilt angles are 18°. N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent GaTi6 cuboctahedra, edges with six equivalent GaTi6 cuboctahedra, and edges with six equivalent NTi6 octahedra.

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Materials Data on AlV2C by Materials Project

V2AlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.73 Å. All V–C bond lengths are 2.02 Å. Al is bonded to six equivalent V and six equivalent Al atoms to form AlAl6V6 cuboctahedra that share corners with six equivalent AlAl6V6 cuboctahedra, corners with six equivalent CV6 octahedra, edges with six equivalent AlAl6V6 cuboctahedra, edges with six equivalent CV6 octahedra, and faces with six equivalent AlAl6V6 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. All Al–Al bond lengths are 2.91 Å. C is bonded to six equivalent V atoms to form CV6 octahedra that share corners with six equivalent AlAl6V6 cuboctahedra, edges with six equivalent AlAl6V6 cuboctahedra, and edges with six equivalent CV6 octahedra.

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Materials Data on Zr2PbC by Materials Project

Zr2PbC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to three equivalent Pb and three equivalent C atoms. All Zr–Pb bond lengths are 3.20 Å. All Zr–C bond lengths are 2.32 Å. Pb is bonded in a 12-coordinate geometry to six equivalent Zr atoms. C is bonded to six equivalent Zr atoms to form edge-sharing CZr6 octahedra.

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Materials Data on Sc3Te4 by Materials Project

Sc3Te4 is MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Sc3Te4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.86 Å) and three longer (3.04 Å) Sc–Te bond lengths. In the second Sc+2.67+ site, Sc+2.67+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.84 Å) and three longer (3.08 Å) Sc–Te bond lengths. In the third Sc+2.67+ site, Sc+2.67+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are three shorter (2.96 Å) and three longer (2.97 Å) Sc–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted T-shaped geometry to three equivalent Sc+2.67+ atoms. In the second Te2- site, Te2- is bonded to six Sc+2.67+ atoms to form a mixture of edge and corner-sharing TeSc6 octahedra. In the third Te2- site, Te2- is bonded to six Sc+2.67+ atoms to form a mixture of distorted edge and corner-sharing TeSc6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth Te2- site, Te2- is bonded in a distorted T-shaped geometry to three equivalent Sc+2.67+ atoms.

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Materials Data on CsNdS2 by Materials Project

CsNdS2 is H-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 S2- atoms. All Cs–S bond lengths are 3.52 Å. Nd3+ is bonded to six equivalent S2- atoms to form edge-sharing NdS6 octahedra. All Nd–S bond lengths are 2.88 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SCs3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.

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Materials Data on Nb2GeC by Materials Project

Nb2GeC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded to three equivalent Ge and three equivalent C atoms to form a mixture of distorted edge, face, and corner-sharing NbGe3C3 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. All Nb–Ge bond lengths are 2.73 Å. All Nb–C bond lengths are 2.22 Å. Ge is bonded in a 6-coordinate geometry to six equivalent Nb atoms. C is bonded to six equivalent Nb atoms to form edge-sharing CNb6 octahedra.

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Materials Data on CsHoS2 by Materials Project

CsHoS2 is H-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 S2- atoms. All Cs–S bond lengths are 3.49 Å. Ho3+ is bonded to six equivalent S2- atoms to form edge-sharing HoS6 octahedra. All Ho–S bond lengths are 2.77 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Ho3+ atoms to form a mixture of distorted corner, edge, and face-sharing SCs3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°.

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Materials Data on ReMo2C by Materials Project

Mo2ReC is H-Phase-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to nine Mo and three equivalent Re atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with six equivalent MoRe3Mo9 cuboctahedra, corners with six equivalent CRe3Mo3 octahedra, edges with six equivalent MoRe3Mo9 cuboctahedra, edges with six equivalent CRe3Mo3 octahedra, and faces with six equivalent MoRe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are three shorter (2.88 Å) and six longer (2.98 Å) Mo–Mo bond lengths. All Mo–Re bond lengths are 2.82 Å. In the second Mo site, Mo is bonded in a 3-coordinate geometry to three equivalent Mo and three equivalent C atoms. All Mo–C bond lengths are 2.11 Å. Re is bonded in a 3-coordinate geometry to three equivalent Mo and three equivalent C atoms. All Re–C bond lengths are 2.10 Å. C is bonded to three equivalent Mo and three equivalent Re atoms to form CRe3Mo3 octahedra that share corners with six equivalent MoRe3Mo9 cuboctahedra, edges with six equivalent MoRe3Mo9 cuboctahedra, and edges with six equivalent CRe3Mo3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3(SbTe3)2 by Materials Project

Ge3Sb2Te6 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ge3Sb2Te6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are three shorter (2.84 Å) and three longer (3.29 Å) Ge–Te bond lengths. In the second Ge4+ site, Ge4+ 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 14°. There are three shorter (2.84 Å) and three longer (3.40 Å) Ge–Te bond lengths. In the third Ge4+ site, 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 (3.29 Å) Ge–Te bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb 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 SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (3.01 Å) and three longer (3.21 Å) Sb–Te bond lengths. In the second Sb site, Sb 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 SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (3.02 Å) and three longer (3.18 Å) Sb–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Sb atoms to form a mixture of edge and corner-sharing TeSb6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. In the second Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb atoms to form TeGe3Sb3 octahedra that share corners with three equivalent TeSb6 octahedra and edges with nine TeGe3Sb3 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Te2- site, Te2- is bonded to six Ge4+ atoms to form distorted TeGe6 octahedra that share corners with three equivalent TeGe3Sb3 octahedra and edges with nine TeGe6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms. In the fifth Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb atoms to form a mixture of edge and corner-sharing TeGe3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms.

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Materials Data on Ta4C3 by Materials Project

Ta4C3 is MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ta4C3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six C4- atoms to form a mixture of distorted corner and edge-sharing TaC6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.26 Å) and three longer (2.27 Å) Ta–C bond lengths. In the second Ta3+ site, Ta3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ta–C bond lengths are 2.15 Å. In the third Ta3+ site, Ta3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ta–C bond lengths are 2.20 Å. In the fourth Ta3+ site, Ta3+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. There are three shorter (2.22 Å) and three longer (2.24 Å) Ta–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta3+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six Ta3+ atoms to form a mixture of corner, edge, and face-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the third C4- site, C4- is bonded to six Ta3+ atoms to form a mixture of corner, edge, and face-sharing CTa6 octahedra. The corner-sharing octahedra tilt angles range from 1–47°.

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Materials Data on Ti2TlC by Materials Project

Ti2TlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Tl and three equivalent C atoms. All Ti–Tl bond lengths are 3.07 Å. All Ti–C bond lengths are 2.14 Å. Tl is bonded to six equivalent Ti and six equivalent Tl atoms to form TlTi6Tl6 cuboctahedra that share corners with six equivalent TlTi6Tl6 cuboctahedra, corners with six equivalent CTi6 octahedra, edges with six equivalent TlTi6Tl6 cuboctahedra, edges with six equivalent CTi6 octahedra, and faces with six equivalent TlTi6Tl6 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. All Tl–Tl bond lengths are 3.18 Å. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent TlTi6Tl6 cuboctahedra, edges with six equivalent TlTi6Tl6 cuboctahedra, and edges with six equivalent CTi6 octahedra.

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