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LiIn is Zintl Phase structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of two LiIn frameworks. Li is bonded to four equivalent In atoms to form distorted corner-sharing LiIn4 tetrahedra. All Li–In bond lengths are 2.99 Å. In is bonded to four equivalent Li atoms to form distorted corner-sharing InLi4 tetrahedra.
Gd2CBr is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded to three equivalent C and three equivalent Br atoms to form a mixture of distorted corner, edge, and face-sharing GdC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. All Gd–C bond lengths are 2.51 Å. All Gd–Br bond lengths are 3.15 Å. C is bonded to six equivalent Gd atoms to form edge-sharing CGd6 octahedra. Br is bonded in a 6-coordinate geometry to six equivalent Gd atoms.
Ca2NI is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to three equivalent N3- and three equivalent I1- atoms. All Ca–N bond lengths are 2.51 Å. All Ca–I bond lengths are 3.30 Å. N3- is bonded to six equivalent Ca2+ atoms to form edge-sharing NCa6 octahedra. I1- is bonded in a 6-coordinate geometry to six equivalent Ca2+ atoms.
Gd2CI is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to three equivalent C and three equivalent I atoms. All Gd–C bond lengths are 2.55 Å. All Gd–I bond lengths are 3.31 Å. C is bonded to six equivalent Gd atoms to form edge-sharing CGd6 octahedra. I is bonded in a 6-coordinate geometry to six equivalent Gd atoms.
Ti2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of edge, face, and corner-sharing TiC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. All Ti–C bond lengths are 2.16 Å. All Ti–S bond lengths are 2.51 Å. C4- is bonded to six equivalent Ti3+ atoms to form CTi6 octahedra that share corners with six equivalent STi6 pentagonal pyramids, edges with six equivalent CTi6 octahedra, and edges with six equivalent STi6 pentagonal pyramids. S2- is bonded to six equivalent Ti3+ atoms to form distorted STi6 pentagonal pyramids that share corners with six equivalent CTi6 octahedra, edges with six equivalent CTi6 octahedra, and edges with six equivalent STi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°.
NaNbO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent NbO6 pentagonal pyramids, edges with six equivalent NaO6 octahedra, and edges with six equivalent NbO6 pentagonal pyramids. All Na–O bond lengths are 2.36 Å. Nb3+ is bonded to six equivalent O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent NbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 5°. All Nb–O bond lengths are 2.18 Å. O2- is bonded to three equivalent Na1+ and three equivalent Nb3+ atoms to form a mixture of edge, corner, and face-sharing ONa3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°.
Ti2SnC 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 Sn and three equivalent C atoms. All Ti–Sn bond lengths are 2.97 Å. All Ti–C bond lengths are 2.15 Å. Sn is bonded to six equivalent Ti atoms to form distorted SnTi6 cuboctahedra that share corners with six equivalent CTi6 octahedra, edges with six equivalent SnTi6 cuboctahedra, and edges with six equivalent CTi6 octahedra. The corner-sharing octahedral tilt angles are 21°. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent SnTi6 cuboctahedra, edges with six equivalent SnTi6 cuboctahedra, and edges with six equivalent CTi6 octahedra.
Zr2AlC 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 Al and three equivalent C atoms. All Zr–Al bond lengths are 3.06 Å. All Zr–C bond lengths are 2.30 Å. Al is bonded in a 6-coordinate geometry to six equivalent Zr atoms. C is bonded to six equivalent Zr atoms to form edge-sharing CZr6 octahedra.
LiNbO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent NbO6 pentagonal pyramids, edges with six equivalent LiO6 octahedra, and edges with six equivalent NbO6 pentagonal pyramids. All Li–O bond lengths are 2.14 Å. Nb3+ is bonded to six equivalent O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent NbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°. All Nb–O bond lengths are 2.16 Å. O2- is bonded to three equivalent Li1+ and three equivalent Nb3+ atoms to form a mixture of face, edge, and corner-sharing OLi3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°.
Zr2SnC 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 Sn and three equivalent C atoms. All Zr–Sn bond lengths are 3.12 Å. All Zr–C bond lengths are 2.32 Å. Sn 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.
Zr2AlN 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 Al and three equivalent N atoms. All Zr–Al bond lengths are 2.99 Å. All Zr–N bond lengths are 2.28 Å. Al is bonded in a 6-coordinate geometry to six equivalent Zr atoms. N is bonded to six equivalent Zr atoms to form edge-sharing NZr6 octahedra.
Hf2SnC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 3-coordinate geometry to three equivalent Sn and three equivalent C atoms. All Hf–Sn bond lengths are 3.08 Å. All Hf–C bond lengths are 2.29 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Hf atoms. C is bonded to six equivalent Hf atoms to form edge-sharing CHf6 octahedra.
Ti2AlN 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 Al and three equivalent N atoms. All Ti–Al bond lengths are 2.84 Å. All Ti–N bond lengths are 2.09 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 18°. All Al–Al bond lengths are 3.00 Å. N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, edges with six equivalent AlTi6Al6 cuboctahedra, and edges with six equivalent NTi6 octahedra.
Zr2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr3+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of edge, face, and corner-sharing ZrC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. All Zr–C bond lengths are 2.33 Å. All Zr–S bond lengths are 2.70 Å. C4- is bonded to six equivalent Zr3+ atoms to form CZr6 octahedra that share corners with six equivalent SZr6 pentagonal pyramids, edges with six equivalent CZr6 octahedra, and edges with six equivalent SZr6 pentagonal pyramids. S2- is bonded to six equivalent Zr3+ atoms to form distorted SZr6 pentagonal pyramids that share corners with six equivalent CZr6 octahedra, edges with six equivalent CZr6 octahedra, and edges with six equivalent SZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°.
Zr2SbP is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr3+ is bonded to three equivalent Sb3- and three equivalent P3- atoms to form a mixture of edge, face, and corner-sharing ZrSb3P3 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. All Zr–Sb bond lengths are 2.97 Å. All Zr–P bond lengths are 2.61 Å. Sb3- is bonded to six equivalent Zr3+ atoms to form distorted SbZr6 pentagonal pyramids that share corners with six equivalent PZr6 octahedra, edges with six equivalent PZr6 octahedra, and edges with six equivalent SbZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 10°. P3- is bonded to six equivalent Zr3+ atoms to form PZr6 octahedra that share corners with six equivalent SbZr6 pentagonal pyramids, edges with six equivalent PZr6 octahedra, and edges with six equivalent SbZr6 pentagonal pyramids.
Ti2SbP is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to three equivalent Sb3- and three equivalent P3- atoms to form a mixture of edge, corner, and face-sharing TiSb3P3 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. All Ti–Sb bond lengths are 2.83 Å. All Ti–P bond lengths are 2.45 Å. Sb3- is bonded to six equivalent Ti3+ atoms to form distorted SbTi6 pentagonal pyramids that share corners with six equivalent PTi6 octahedra, edges with six equivalent PTi6 octahedra, and edges with six equivalent SbTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. P3- is bonded to six equivalent Ti3+ atoms to form PTi6 octahedra that share corners with six equivalent SbTi6 pentagonal pyramids, edges with six equivalent PTi6 octahedra, and edges with six equivalent SbTi6 pentagonal pyramids.
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°.
CsYO2 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 O2- atoms. All Cs–O bond lengths are 3.09 Å. Y3+ is bonded to six equivalent O2- atoms to form edge-sharing YO6 octahedra. All Y–O bond lengths are 2.35 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Y3+ atoms.