cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1317043
title: Materials Data on H6PbCI3N by Materials Project

description: CH3NH3PbI3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of four methylammonium molecules and one PbI3 framework. In the PbI3 framework, there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Pb–I bond distances ranging from 3.18–3.29 Å. In the second Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 7–31°. There are a spread of Pb–I bond distances ranging from 3.18–3.29 Å. In the third Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Pb–I bond distances ranging from 3.21–3.30 Å. In the fourth Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Pb–I bond distances ranging from 3.21–3.30 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the third I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the fourth I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the fifth I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the sixth I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the seventh I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the eighth I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the ninth I1- site, I1- is bonded in a distorted linear geometry to two Pb2+ atoms. In the tenth I1- site, I1- is bonded in a distorted linear geometry to two Pb2+ atoms. In the eleventh I1- site, I1- is bonded in a linear geometry to two Pb2+ atoms. In the twelfth I1- site, I1- is bonded in a linear geometry to two Pb2+ atoms.
DOI: 10.17188/1317044
title: Materials Data on Cs2Si(HO2)2 by Materials Project

description: Cs2Si(HO2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (3.11 Å) and one longer (3.21 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.15–3.52 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.17 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.62 Å) and two longer (1.72 Å) Si–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three Cs1+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three Cs1+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom.
DOI: 10.17188/1317046
title: Materials Data on HCO by Materials Project

description: CHO crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of seven methyl formate molecules.
DOI: 10.17188/1317047
title: Materials Data on GeH6CI3N by Materials Project

description: CH3NH3GeI3 is Pb(Zr_(1-x)Ti_x)O3 structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of four methylammonium molecules and one GeI3 framework. In the GeI3 framework, there are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six I1- atoms to form distorted corner-sharing GeI6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ge–I bond distances ranging from 2.76–3.44 Å. In the second Ge4+ site, Ge4+ is bonded to six I1- atoms to form distorted corner-sharing GeI6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ge–I bond distances ranging from 2.75–3.43 Å. In the third Ge4+ site, Ge4+ is bonded to six I1- atoms to form distorted corner-sharing GeI6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ge–I bond distances ranging from 2.76–3.44 Å. In the fourth Ge4+ site, Ge4+ is bonded to six I1- atoms to form distorted corner-sharing GeI6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ge–I bond distances ranging from 2.75–3.44 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two Ge4+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to two Ge4+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Ge4+ atoms. In the fourth I1- site, I1- is bonded in a linear geometry to two Ge4+ atoms. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to two Ge4+ atoms. In the sixth I1- site, I1- is bonded in a linear geometry to two Ge4+ atoms. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to two Ge4+ atoms. In the eighth I1- site, I1- is bonded in a linear geometry to two Ge4+ atoms. In the ninth I1- site, I1- is bonded in a distorted linear geometry to two Ge4+ atoms. In the tenth I1- site, I1- is bonded in a distorted linear geometry to two Ge4+ atoms. In the eleventh I1- site, I1- is bonded in a linear geometry to two Ge4+ atoms. In the twelfth I1- site, I1- is bonded in a linear geometry to two Ge4+ atoms.
DOI: 10.17188/1317048
title: Materials Data on SiH6CI3N by Materials Project

description: CH3NH3SiI3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four methylammonium molecules; two triiodosilane molecules; and one SiI3 ribbon oriented in the (-1, 1, 0) direction. In the SiI3 ribbon, there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted see-saw-like geometry to four I1- atoms. There are a spread of Si–I bond distances ranging from 2.62–3.18 Å. In the second Si4+ site, Si4+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Si–I bond distances ranging from 2.62–3.24 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Si4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Si4+ atom. In the third I1- site, I1- is bonded in a distorted linear geometry to two Si4+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth I1- site, I1- is bonded in a distorted linear geometry to two Si4+ atoms. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1317049
title: Materials Data on SnH6CI3N by Materials Project

description: CH3NH3SnI3 is High-temperature superconductor-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of four methylammonium molecules and one SnI3 framework. In the SnI3 framework, there are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sn–I bond distances ranging from 3.06–3.32 Å. In the second Sn4+ site, Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sn–I bond distances ranging from 3.05–3.23 Å. In the third Sn4+ site, Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sn–I bond distances ranging from 3.06–3.32 Å. In the fourth Sn4+ site, Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sn–I bond distances ranging from 3.06–3.26 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the second I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the third I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the fourth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the fifth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the sixth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the seventh I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the eighth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the ninth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the tenth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the eleventh I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the twelfth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms.
DOI: 10.17188/1317050
title: Materials Data on LiAlB4 by Materials Project

description: LiAlB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to fourteen B atoms. There are a spread of Li–B bond distances ranging from 2.51–2.72 Å. Al is bonded in a 10-coordinate geometry to ten B atoms. There are a spread of Al–B bond distances ranging from 2.19–2.32 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Li, two equivalent Al, and three B atoms. There are a spread of B–B bond distances ranging from 1.69–1.90 Å. In the second B site, B is bonded in a 9-coordinate geometry to two equivalent Li, four equivalent Al, and three B atoms. There is one shorter (1.73 Å) and one longer (1.78 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Li, two equivalent Al, and three B atoms. There is one shorter (1.69 Å) and one longer (1.83 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to four equivalent Li, two equivalent Al, and three B atoms.
DOI: 10.17188/1317051
title: Materials Data on VFe11C4 by Materials Project

description: VFe11C4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one VFe11C4 sheet oriented in the (0, 0, 1) direction. V is bonded in a 5-coordinate geometry to one Fe and four C atoms. The V–Fe bond length is 2.33 Å. There are a spread of V–C bond distances ranging from 2.11–2.24 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to one V and two C atoms. There is one shorter (1.96 Å) and one longer (1.97 Å) Fe–C bond length. In the second Fe site, Fe is bonded in a 4-coordinate geometry to four C atoms. There are a spread of Fe–C bond distances ranging from 2.02–2.20 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. There are one shorter (2.20 Å) and one longer (2.21 Å) Fe–C bond lengths. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to four C atoms. There are a spread of Fe–C bond distances ranging from 1.94–2.22 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. There are one shorter (2.18 Å) and one longer (2.19 Å) Fe–C bond lengths. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. Both Fe–C bond lengths are 1.98 Å. In the seventh Fe site, Fe is bonded in a 4-coordinate geometry to two C atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Fe–C bond lengths. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. There are one shorter (2.01 Å) and one longer (2.02 Å) Fe–C bond lengths. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. There are one shorter (2.25 Å) and one longer (2.27 Å) Fe–C bond lengths. In the tenth Fe site, Fe is bonded in a 4-coordinate geometry to four C atoms. There are a spread of Fe–C bond distances ranging from 1.98–2.28 Å. In the eleventh Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. There are one shorter (2.20 Å) and one longer (2.23 Å) Fe–C bond lengths. There are four inequivalent C sites. In the first C site, C is bonded in a 8-coordinate geometry to one V and seven Fe atoms. In the second C site, C is bonded in a 8-coordinate geometry to one V and seven Fe atoms. In the third C site, C is bonded in a 8-coordinate geometry to one V and seven Fe atoms. In the fourth C site, C is bonded in a 8-coordinate geometry to one V and seven Fe atoms.
DOI: 10.17188/1317052
title: Materials Data on HfP by Materials Project

description: 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.
DOI: 10.17188/1317053
title: Materials Data on LiS4 by Materials Project

description: LiS4 is alpha Po-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiS4 cluster. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two S+0.25- atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to six S+0.25- atoms. There are a spread of Li–S bond distances ranging from 2.41–3.19 Å. There are eight inequivalent S+0.25- sites. In the first S+0.25- site, S+0.25- is bonded in a 3-coordinate geometry to two Li1+ and one S+0.25- atom. The S–S bond length is 2.07 Å. In the second S+0.25- site, S+0.25- is bonded in a distorted single-bond geometry to one Li1+ and one S+0.25- atom. In the third S+0.25- site, S+0.25- is bonded in a 1-coordinate geometry to one S+0.25- atom. The S–S bond length is 2.09 Å. In the fourth S+0.25- site, S+0.25- is bonded in a 1-coordinate geometry to one Li1+ and two S+0.25- atoms. The S–S bond length is 2.09 Å. In the fifth S+0.25- site, S+0.25- is bonded in a water-like geometry to two S+0.25- atoms. The S–S bond length is 2.08 Å. In the sixth S+0.25- site, S+0.25- is bonded in a 3-coordinate geometry to one Li1+ and two S+0.25- atoms. The S–S bond length is 2.05 Å. In the seventh S+0.25- site, S+0.25- is bonded in a 3-coordinate geometry to one Li1+ and two S+0.25- atoms. The S–S bond length is 2.08 Å. In the eighth S+0.25- site, S+0.25- is bonded in a 3-coordinate geometry to two Li1+ and one S+0.25- atom.
DOI: 10.17188/1317054
title: Materials Data on HfAs by Materials Project

description: 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.
DOI: 10.17188/1317055
title: Materials Data on Fe11MoC4 by Materials Project

description: MoFe5C2(Fe3C)2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Fe3C sheet oriented in the (0, 1, 0) direction and one MoFe5C2 sheet oriented in the (0, 1, 0) direction. In the Fe3C sheet, there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.79 Å. In the second Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.88 Å. In the third Fe site, Fe is bonded in a square co-planar geometry to four C atoms. There are two shorter (2.01 Å) and two longer (2.04 Å) Fe–C bond lengths. In the fourth Fe site, Fe is bonded in a square co-planar geometry to four C atoms. There are a spread of Fe–C bond distances ranging from 1.99–2.04 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Fe atoms to form a mixture of corner and edge-sharing CFe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C site, C is bonded to six Fe atoms to form a mixture of corner and edge-sharing CFe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the MoFe5C2 sheet, Mo is bonded in a square co-planar geometry to four C atoms. There are a spread of Mo–C bond distances ranging from 2.10–2.12 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.90 Å. In the third Fe site, Fe is bonded in a square co-planar geometry to four C atoms. There are a spread of Fe–C bond distances ranging from 1.92–1.95 Å. There are two inequivalent C sites. In the first C site, C is bonded to two equivalent Mo and four Fe atoms to form a mixture of corner and edge-sharing CFe4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C site, C is bonded to two equivalent Mo and four Fe atoms to form a mixture of corner and edge-sharing CFe4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1317056
title: Materials Data on AlCr2C by Materials Project

description: Cr2AlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Cr–Al bond lengths are 2.67 Å. All Cr–C bond lengths are 1.96 Å. Al is bonded to six equivalent Cr and six equivalent Al atoms to form AlAl6Cr6 cuboctahedra that share corners with six equivalent AlAl6Cr6 cuboctahedra, corners with six equivalent CCr6 octahedra, edges with six equivalent AlAl6Cr6 cuboctahedra, edges with six equivalent CCr6 octahedra, and faces with six equivalent AlAl6Cr6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 2.84 Å. C is bonded to six equivalent Cr atoms to form CCr6 octahedra that share corners with six equivalent AlAl6Cr6 cuboctahedra, edges with six equivalent AlAl6Cr6 cuboctahedra, and edges with six equivalent CCr6 octahedra.
DOI: 10.17188/1317057
title: Materials Data on V2GeC by Materials Project

description: V2GeC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to three equivalent Ge and three equivalent C atoms. All V–Ge bond lengths are 2.63 Å. All V–C bond lengths are 2.04 Å. Ge is bonded in a 12-coordinate geometry to six equivalent V atoms. C is bonded to six equivalent V atoms to form edge-sharing CV6 octahedra.
DOI: 10.17188/1317058
title: Materials Data on Ti2GeC by Materials Project

description: Ti2GeC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to three equivalent Ge and three equivalent C atoms. All Ti–Ge bond lengths are 2.76 Å. All Ti–C bond lengths are 2.13 Å. Ge is bonded in a 12-coordinate geometry to six equivalent Ti atoms. C is bonded to six equivalent Ti atoms to form edge-sharing CTi6 octahedra.
DOI: 10.17188/1317059
title: Materials Data on Ti2CdC by Materials Project

description: Ti2CdC 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 Cd and three equivalent C atoms. All Ti–Cd bond lengths are 3.08 Å. All Ti–C bond lengths are 2.12 Å. Cd is bonded to six equivalent Ti and six equivalent Cd atoms to form CdTi6Cd6 cuboctahedra that share corners with six equivalent CdTi6Cd6 cuboctahedra, corners with six equivalent CTi6 octahedra, edges with six equivalent CdTi6Cd6 cuboctahedra, edges with six equivalent CTi6 octahedra, and faces with six equivalent CdTi6Cd6 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. All Cd–Cd bond lengths are 3.11 Å. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent CdTi6Cd6 cuboctahedra, edges with six equivalent CdTi6Cd6 cuboctahedra, and edges with six equivalent CTi6 octahedra.
DOI: 10.17188/1317060
title: Materials Data on Nb3AlC2 by Materials Project

description: 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°.
DOI: 10.17188/1317061
title: Materials Data on Nb2AlC by Materials Project

description: Nb2AlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. 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. 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 equivalent Nb atoms to form CNb6 octahedra that share corners with six equivalent AlNb6 cuboctahedra, edges with six equivalent AlNb6 cuboctahedra, and edges with six equivalent CNb6 octahedra.