cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1184653
title: Materials Data on CdH12C4Br3N by Materials Project

description: CdBr3N(CH3)4 crystallizes in the hexagonal P6_1 space group. The structure is one-dimensional and consists of six tetramethylammonium molecules and one CdBr3 ribbon oriented in the (0, 0, 1) direction. In the CdBr3 ribbon, Cd2+ is bonded to six Br1- atoms to form face-sharing CdBr6 octahedra. There are a spread of Cd–Br bond distances ranging from 2.81–2.87 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1184654
title: Materials Data on Hg2H10C3NCl5 by Materials Project

description: Hg2Cl5C3H7NH3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two trimethylazanium molecules and one Hg2Cl5 sheet oriented in the (0, 1, 0) direction. In the Hg2Cl5 sheet, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.36–3.41 Å. In the second Hg2+ site, Hg2+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl5 trigonal bipyramids. There are a spread of Hg–Cl bond distances ranging from 2.41–3.23 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Hg2+ atoms.
DOI: 10.17188/1184655
title: Materials Data on LuH24C4N4Cl7 by Materials Project

description: (LuCl6)2(CH3NH3)8Cl2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules, eight methylammonium molecules, and two LuCl6 clusters. In each LuCl6 cluster, Lu3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Lu–Cl bond distances ranging from 2.56–2.65 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Lu3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Lu3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Lu3+ atom.
DOI: 10.17188/1184656
title: Materials Data on TeH20C6(NCl3)2 by Materials Project

description: (C3H7NH3)2TeCl6 is Silicon tetrafluoride-derived structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight trimethylazanium molecules and four TeCl6 clusters. In each TeCl6 cluster, Te2- is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Te–Cl bond lengths are 2.58 Å. Cl1- is bonded in a single-bond geometry to one Te2- atom.
DOI: 10.17188/1184811
title: Materials Data on Cs by Materials Project

description: Cs is Tungsten structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent Cs atoms. There are six shorter (5.28 Å) and two longer (5.32 Å) Cs–Cs bond lengths.
DOI: 10.17188/1184812
title: Materials Data on As by Materials Project

description: As is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. As is bonded to six equivalent As atoms to form a mixture of edge and corner-sharing AsAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–As bond lengths are 2.74 Å.
DOI: 10.17188/1184813
title: Materials Data on Hf by Materials Project

description: Hf is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Hf is bonded in a distorted body-centered cubic geometry to eight equivalent Hf atoms. All Hf–Hf bond lengths are 3.07 Å.
DOI: 10.17188/1184814
title: Materials Data on BaTe by Materials Project

description: BaTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing BaTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–Te bond lengths are 3.54 Å. Te2- is bonded to six equivalent Ba2+ atoms to form a mixture of edge and corner-sharing TeBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1184815
title: Materials Data on Hf2S by Materials Project

description: Hf2S is Molybdenite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Hf2S sheets oriented in the (0, 0, 1) direction. Hf is bonded in a 3-coordinate geometry to three equivalent S atoms. All Hf–S bond lengths are 2.63 Å. S is bonded to six equivalent Hf atoms to form distorted edge-sharing SHf6 pentagonal pyramids.
DOI: 10.17188/1184816
title: Materials Data on Nb4CoSi by Materials Project

description: CoNb4Si is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Nb is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Si atoms. Both Nb–Co bond lengths are 2.60 Å. Both Nb–Si bond lengths are 2.71 Å. Co is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Co atoms. Both Co–Co bond lengths are 2.51 Å. Si is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Si atoms. Both Si–Si bond lengths are 2.51 Å.
DOI: 10.17188/1184817
title: Materials Data on Mo3P by Materials Project

description: Mo3P crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to twelve Mo and two equivalent P atoms. There are a spread of Mo–Mo bond distances ranging from 2.58–3.16 Å. Both Mo–P bond lengths are 2.52 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to two equivalent Mo and four equivalent P atoms. All Mo–P bond lengths are 2.50 Å. In the third Mo site, Mo is bonded in a 2-coordinate geometry to five equivalent Mo and two equivalent P atoms. Both Mo–P bond lengths are 2.45 Å. P is bonded in a 8-coordinate geometry to eight Mo atoms.
DOI: 10.6084/m9.figshare.13653065
title: Allanson_etal_2021_WaveGrowthPaper_InputDeck

description: <b>Data for a JGR-Space Physics Article (2021)</b><br><b>Electron diffusion and advection during nonlinear interactions with whistler-mode waves</b><br><b><i>O. Allanson, C. E. J. Watt, H. J. Allison & H. Ratcliffe</i></b><br><br>This file provides: (D1) the contents of the input text file, used for the numerical experiment that is presented in the main article.<br>A combination of the information provided in Supporting Information S1 and herein will enable readers to locally generate the same experimental data as was considered in the main article.
DOI: 10.17188/1184818
title: Materials Data on TlAgTe2 by Materials Project

description: AgTlTe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four equivalent Te2- atoms. All Ag–Te bond lengths are 2.83 Å. Tl3+ is bonded to eight equivalent Te2- atoms to form a mixture of distorted edge and face-sharing TlTe8 hexagonal bipyramids. All Tl–Te bond lengths are 3.60 Å. Te2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and four equivalent Tl3+ atoms.
DOI: 10.17188/1184820
title: Materials Data on GaTe by Materials Project

description: GaTe is black P-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of four GaTe sheets oriented in the (0, 0, 1) direction. Ga2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Te2- atoms. All Ga–Te bond lengths are 2.71 Å. Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga2+ atoms.
DOI: 10.17188/1184821
title: Materials Data on BaN2 by Materials Project

description: BaN2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten equivalent N1- atoms. There are a spread of Ba–N bond distances ranging from 2.67–3.11 Å. N1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one N1- atom. The N–N bond length is 1.23 Å.
DOI: 10.17188/1184822
title: Materials Data on Al(CoSi)2 by Materials Project

description: Al(CoSi)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Co+2.50+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.27–2.43 Å. Al3+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Al–Si bond lengths are 2.78 Å. Si4- is bonded in a 11-coordinate geometry to five equivalent Co+2.50+, three equivalent Al3+, and three equivalent Si4- atoms. All Si–Si bond lengths are 2.67 Å.
DOI: 10.17188/1184823
title: Materials Data on SnS by Materials Project

description: SnS is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sn2+ is bonded to four equivalent S2- atoms to form corner-sharing SnS4 tetrahedra. All Sn–S bond lengths are 2.83 Å. S2- is bonded to four equivalent Sn2+ atoms to form corner-sharing SSn4 tetrahedra.
DOI: 10.17188/1184824
title: Materials Data on TaS2 by Materials Project

description: TaS2 is Molybdenite-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three TaS2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.
DOI: 10.17188/1184825
title: Materials Data on SiOs by Materials Project

description: OsSi is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Os4+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Os–Si bond lengths are 2.56 Å. Si4- is bonded in a body-centered cubic geometry to eight equivalent Os4+ atoms.
DOI: 10.17188/1184826
title: Materials Data on Ac by Materials Project

description: Ac is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded to twelve equivalent Ac atoms to form a mixture of corner, edge, and face-sharing AcAc12 cuboctahedra. All Ac–Ac bond lengths are 4.00 Å.
DOI: 10.17188/1184827
title: Materials Data on ScC by Materials Project

description: ScC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent C3- atoms to form a mixture of corner and edge-sharing ScC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–C bond lengths are 2.34 Å. C3- is bonded to six equivalent Sc3+ atoms to form a mixture of corner and edge-sharing CSc6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1184828
title: Materials Data on Ga by Materials Project

description: Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ga is bonded in a 10-coordinate geometry to ten equivalent Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–3.10 Å.
DOI: 10.17188/1184829
title: Materials Data on La by Materials Project

description: La is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. La is bonded in a distorted body-centered cubic geometry to eight equivalent La atoms. All La–La bond lengths are 3.66 Å.
DOI: 10.17188/1184830
title: Materials Data on Ce by Materials Project

description: Ce is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ce is bonded in a distorted body-centered cubic geometry to eight equivalent Ce atoms. All Ce–Ce bond lengths are 3.27 Å.
DOI: 10.17188/1185061
title: Materials Data on SiRu2 by Materials Project

description: Ru2Si is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.47–2.88 Å. In the second Ru2+ site, Ru2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.45–2.86 Å. Si4- is bonded in a 10-coordinate geometry to ten Ru2+ atoms.
DOI: 10.17188/1185062
title: Materials Data on ScTe by Materials Project

description: ScTe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc2+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Sc–Te bond lengths are 2.96 Å. Te2- is bonded to six equivalent Sc2+ atoms to form a mixture of distorted corner and edge-sharing TeSc6 pentagonal pyramids.
DOI: 10.17188/1185063
title: Materials Data on TiSe by Materials Project

description: TiSe is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner and edge-sharing TiSe6 pentagonal pyramids. All Ti–Se bond lengths are 2.64 Å. Se2- is bonded to six equivalent Ti2+ atoms to form a mixture of corner, edge, and face-sharing SeTi6 octahedra. The corner-sharing octahedral tilt angles are 44°.
DOI: 10.17188/1185064
title: Materials Data on TbGe2 by Materials Project

description: TbGe2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Ge atoms to form a mixture of distorted edge and face-sharing TbGe12 cuboctahedra. There are a spread of Tb–Ge bond distances ranging from 3.14–3.56 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.98–3.17 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to six Tb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Tb and three Ge atoms. There are two shorter (2.51 Å) and one longer (2.53 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.88 Å. In the fourth Ge site, Ge is bonded in a distorted body-centered cubic geometry to four equivalent Tb and four equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Tb and three Ge atoms.
DOI: 10.17188/1185065
title: Materials Data on RuC by Materials Project

description: RuC is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ru4+ is bonded to six equivalent C4- atoms to form a mixture of distorted corner, edge, and face-sharing RuC6 pentagonal pyramids. All Ru–C bond lengths are 2.16 Å. C4- is bonded to six equivalent Ru4+ atoms to form a mixture of distorted corner, edge, and face-sharing CRu6 pentagonal pyramids.
DOI: 10.17188/1185066
title: Materials Data on Ge2Os by Materials Project

description: OsGe2 is Magnesium tetraboride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Os is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.53–2.73 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to three equivalent Os and three equivalent Ge atoms. There are one shorter (2.41 Å) and two longer (2.72 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 5-coordinate geometry to five equivalent Os atoms.
DOI: 10.17188/1185067
title: Materials Data on NbS2 by Materials Project

description: NbS2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two NbS2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1185068
title: Materials Data on Ce3AlC by Materials Project

description: Ce3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Ce–Al bond lengths are 3.49 Å. Both Ce–C bond lengths are 2.47 Å. Al is bonded to twelve equivalent Ce atoms to form AlCe12 cuboctahedra that share corners with twelve equivalent AlCe12 cuboctahedra, faces with six equivalent AlCe12 cuboctahedra, and faces with eight equivalent CCe6 octahedra. C is bonded to six equivalent Ce atoms to form CCe6 octahedra that share corners with six equivalent CCe6 octahedra and faces with eight equivalent AlCe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1185069
title: Materials Data on AlCo3C by Materials Project

description: Co3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Co–Al bond lengths are 2.63 Å. Both Co–C bond lengths are 1.86 Å. Al is bonded to twelve equivalent Co atoms to form AlCo12 cuboctahedra that share corners with twelve equivalent AlCo12 cuboctahedra, faces with six equivalent AlCo12 cuboctahedra, and faces with eight equivalent CCo6 octahedra. C is bonded to six equivalent Co atoms to form CCo6 octahedra that share corners with six equivalent CCo6 octahedra and faces with eight equivalent AlCo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1185070
title: Materials Data on Er3AlC by Materials Project

description: Er3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Er3Al framework. In the Er3Al framework, Er is bonded in a linear geometry to two equivalent Al atoms. Both Er–Al bond lengths are 2.65 Å. Al is bonded to six equivalent Er atoms to form corner-sharing AlEr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1185071
title: Materials Data on Pr3AlC by Materials Project

description: Pr3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Pr–Al bond lengths are 3.63 Å. Both Pr–C bond lengths are 2.57 Å. Al is bonded to twelve equivalent Pr atoms to form AlPr12 cuboctahedra that share corners with twelve equivalent AlPr12 cuboctahedra, faces with six equivalent AlPr12 cuboctahedra, and faces with eight equivalent CPr6 octahedra. C is bonded to six equivalent Pr atoms to form CPr6 octahedra that share corners with six equivalent CPr6 octahedra and faces with eight equivalent AlPr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1185072
title: Materials Data on Nb3Si by Materials Project

description: Nb3Si is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nb is bonded to eight equivalent Nb and four equivalent Si atoms to form NbNb8Si4 cuboctahedra that share corners with twelve equivalent NbNb8Si4 cuboctahedra, edges with eight equivalent SiNb12 cuboctahedra, edges with sixteen equivalent NbNb8Si4 cuboctahedra, faces with four equivalent SiNb12 cuboctahedra, and faces with fourteen equivalent NbNb8Si4 cuboctahedra. All Nb–Nb bond lengths are 2.89 Å. All Nb–Si bond lengths are 2.89 Å. Si is bonded to twelve equivalent Nb atoms to form SiNb12 cuboctahedra that share corners with twelve equivalent SiNb12 cuboctahedra, edges with twenty-four equivalent NbNb8Si4 cuboctahedra, faces with six equivalent SiNb12 cuboctahedra, and faces with twelve equivalent NbNb8Si4 cuboctahedra.
DOI: 10.17188/1185074
title: Materials Data on AlPt3C by Materials Project

description: CPt3Al is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one aluminium molecule and one CPt3 framework. In the CPt3 framework, Pt+0.33+ is bonded in a linear geometry to two equivalent C4- atoms. Both Pt–C bond lengths are 2.09 Å. C4- is bonded to six equivalent Pt+0.33+ atoms to form corner-sharing CPt6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1185075
title: Materials Data on Tb3AlC by Materials Project

description: Tb3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Tb3Al framework. In the Tb3Al framework, Tb is bonded in a linear geometry to two equivalent Al atoms. Both Tb–Al bond lengths are 2.69 Å. Al is bonded to six equivalent Tb atoms to form corner-sharing AlTb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1185076
title: Materials Data on BAs by Materials Project

description: BAs is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. B3+ is bonded to four equivalent As3- atoms to form corner-sharing BAs4 tetrahedra. All B–As bond lengths are 2.09 Å. As3- is bonded to four equivalent B3+ atoms to form corner-sharing AsB4 tetrahedra.
DOI: 10.17188/1185077
title: Materials Data on Ba5As3 by Materials Project

description: Ba5As3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted T-shaped geometry to three equivalent As atoms. There are two shorter (3.31 Å) and one longer (3.35 Å) Ba–As bond lengths. In the second Ba site, Ba is bonded to six equivalent As atoms to form a mixture of distorted edge, face, and corner-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Ba–As bond lengths are 3.53 Å. As is bonded in a 7-coordinate geometry to seven Ba atoms.
DOI: 10.17188/1185078
title: Materials Data on V2AsC by Materials Project

description: V2CAs is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V+3.50+ is bonded to three equivalent C4- and three equivalent As3- atoms to form a mixture of distorted corner, edge, and face-sharing VAs3C3 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. All V–C bond lengths are 2.08 Å. All V–As bond lengths are 2.55 Å. C4- is bonded to six equivalent V+3.50+ atoms to form edge-sharing CV6 octahedra. As3- is bonded in a 6-coordinate geometry to six equivalent V+3.50+ atoms.