cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750560
title: Materials Data on Nb4GeSe8 by Materials Project

description: Nb4GeSe8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Nb4GeSe8 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with four equivalent GeSe6 octahedra and edges with six NbSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Nb–Se bond distances ranging from 2.62–2.65 Å. In the second Nb3+ site, Nb3+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with two equivalent GeSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one GeSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–Se bond distances ranging from 2.59–2.66 Å. Ge4+ is bonded to six Se2- atoms to form distorted GeSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids, edges with two equivalent GeSe6 octahedra, and faces with two equivalent NbSe6 pentagonal pyramids. There are two shorter (2.78 Å) and four longer (2.81 Å) Ge–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Nb3+ and one Ge4+ atom to form distorted corner-sharing SeNb3Ge trigonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Nb3+ and two equivalent Ge4+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Nb3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb3+ atoms.
DOI: 10.17188/1750561
title: Materials Data on InCl2 by Materials Project

description: InInCl4 is Iron carbide-like structured and crystallizes in the orthorhombic Pnna space group. The structure is zero-dimensional and consists of four indium molecules and four InCl4 clusters. In each InCl4 cluster, In2+ is bonded in a tetrahedral geometry to four Cl1- atoms. All In–Cl bond lengths are 2.40 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one In2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In2+ atom.
DOI: 10.17188/1750562
title: Materials Data on Rb2TlIrF6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750563
title: Materials Data on Zr2GaTc by Materials Project

description: Zr2TcGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2TcGa ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Tc and one Ga atom. The Zr–Tc bond length is 2.23 Å. The Zr–Ga bond length is 2.78 Å. Tc is bonded in a linear geometry to two equivalent Zr atoms. Ga is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1750564
title: Materials Data on Sm8Ga3Co by Materials Project

description: Sm8CoGa3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 4-coordinate geometry to one Co and four equivalent Ga atoms. The Sm–Co bond length is 2.93 Å. There are a spread of Sm–Ga bond distances ranging from 3.02–3.73 Å. In the second Sm site, Sm is bonded to one Co and three equivalent Ga atoms to form distorted corner-sharing SmGa3Co tetrahedra. The corner-sharing octahedra tilt angles range from 13–48°. The Sm–Co bond length is 2.73 Å. All Sm–Ga bond lengths are 3.18 Å. In the third Sm site, Sm is bonded in a 3-coordinate geometry to one Co and four equivalent Ga atoms. The Sm–Co bond length is 2.84 Å. There are two shorter (3.24 Å) and two longer (3.81 Å) Sm–Ga bond lengths. In the fourth Sm site, Sm is bonded to six equivalent Ga atoms to form distorted SmGa6 octahedra that share corners with six equivalent SmGa3Co tetrahedra and faces with two equivalent SmGa6 octahedra. All Sm–Ga bond lengths are 3.42 Å. Co is bonded in a 7-coordinate geometry to seven Sm atoms. Ga is bonded in a 11-coordinate geometry to eleven Sm atoms.
DOI: 10.17188/1750565
title: Materials Data on Be2NCl5 by Materials Project

description: (Be2Cl5)2N2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of sixteen ammonia molecules and eight Be2Cl5 clusters. In each Be2Cl5 cluster, Be2+ is bonded to four Cl1- atoms to form corner-sharing BeCl4 tetrahedra. There are one shorter (1.99 Å) and three longer (2.04 Å) Be–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Be2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Be2+ atom.
DOI: 10.17188/1750568
title: Materials Data on Al2Ni3 by Materials Project

description: Ni3Al2 is Heusler-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to four equivalent Ni and four equivalent Al atoms. All Ni–Ni bond lengths are 2.49 Å. All Ni–Al bond lengths are 2.44 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.49 Å) and four longer (2.52 Å) Ni–Al bond lengths. In the third Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ni–Al bond lengths are 2.49 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to twelve Ni and two equivalent Al atoms. All Ni–Ni bond lengths are 2.81 Å. Both Ni–Al bond lengths are 2.93 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to nine Ni atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight Ni atoms.
DOI: 10.17188/1750569
title: Materials Data on Li2V3CoO8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750570
title: Materials Data on Li3Cr4FeO8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750571
title: Materials Data on EuBe13 by Materials Project

description: Be13Eu crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of corner and face-sharing BeBe12 cuboctahedra. All Be–Be bond lengths are 2.18 Å. In the second Be site, Be is bonded to ten Be and two equivalent Eu atoms to form distorted BeEu2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BeEu2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.27–2.34 Å. Both Be–Eu bond lengths are 3.10 Å. Eu is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.
DOI: 10.17188/1750572
title: Materials Data on CaTi2PbO6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750573
title: Materials Data on NaLaTi8(CuO4)6 by Materials Project

description: NaLaTi8(CuO4)6 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Na–O bond lengths are 2.65 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All La–O bond lengths are 2.63 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, a faceface with one NaO12 cuboctahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–41°. There is three shorter (1.96 Å) and three longer (2.03 Å) Ti–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Ti4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Ti4+, and one Cu2+ atom.
DOI: 10.17188/1750574
title: Materials Data on CoAgO2 by Materials Project

description: AgCoO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co3+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 2.03 Å. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.10 Å. O2- is bonded to three equivalent Co3+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing OCo3Ag tetrahedra.
DOI: 10.17188/1750575
title: Materials Data on HgC6(S2N)2 by Materials Project

description: HgC6(NS2)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two HgC6(NS2)2 ribbons oriented in the (0, 0, 1) direction. Hg2+ is bonded in a distorted linear geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.45–3.44 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.44 Å. There is one shorter (1.65 Å) and one longer (1.71 Å) C–S bond length. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.35 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.35 Å. N3- is bonded in a 3-coordinate geometry to three C2+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C2+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C2+ atom.
DOI: 10.17188/1750576
title: Materials Data on La2TcNiO6 by Materials Project

description: La2TcNiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent TcO6 octahedra, and faces with four equivalent NiO6 octahedra. All La–O bond lengths are 2.80 Å. Tc4+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 1.98 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+, one Tc4+, and one Ni2+ atom.
DOI: 10.17188/1750577
title: Materials Data on Li4MnP2O9 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750578
title: Materials Data on Li3SiNi3O8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750580
title: Materials Data on Sc3Mn3Al7Si5 by Materials Project

description: Sc3Mn3Al7Si5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to seven Al and four Si atoms. There are a spread of Sc–Al bond distances ranging from 2.88–3.06 Å. There are two shorter (2.68 Å) and two longer (2.83 Å) Sc–Si bond lengths. Mn is bonded in a 12-coordinate geometry to four equivalent Al and four Si atoms. All Mn–Al bond lengths are 2.52 Å. There are two shorter (2.40 Å) and two longer (2.42 Å) Mn–Si bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to three equivalent Sc, two equivalent Mn, three Al, and three Si atoms. There are two shorter (2.75 Å) and one longer (2.80 Å) Al–Al bond lengths. There are two shorter (2.63 Å) and one longer (2.66 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Al atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Sc, three equivalent Mn, and three equivalent Al atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to two equivalent Sc, two equivalent Mn, four equivalent Al, and two equivalent Si atoms. Both Si–Si bond lengths are 2.66 Å.
DOI: 10.17188/1750581
title: Materials Data on LiCoO2 by Materials Project

description: LiCoO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.12 Å) Li–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.12 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Co3+ atoms to form a mixture of edge and corner-sharing OLi2Co4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Co3+ atoms to form OLi4Co2 octahedra that share corners with six equivalent OLi4Co2 octahedra and edges with twelve OLi2Co4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1750582
title: Materials Data on Sm2Co17N3 by Materials Project

description: Sm2Co17N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a distorted trigonal planar geometry to four Co and three equivalent N atoms. There are one shorter (3.01 Å) and three longer (3.26 Å) Sm–Co bond lengths. All Sm–N bond lengths are 2.46 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Sm and ten Co atoms to form distorted CoSm2Co10 cuboctahedra that share corners with four equivalent CoSm2Co10 cuboctahedra, corners with two equivalent NSm2Co4 octahedra, faces with four equivalent CoSm2Co10 cuboctahedra, and faces with four equivalent NSm2Co4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Co–Co bond distances ranging from 2.39–2.61 Å. In the second Co site, Co is bonded in a single-bond geometry to four Co and one N atom. Both Co–Co bond lengths are 2.66 Å. The Co–N bond length is 1.87 Å. In the third Co site, Co is bonded in a single-bond geometry to three Co and one N atom. The Co–Co bond length is 2.59 Å. The Co–N bond length is 1.83 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Sm and thirteen Co atoms. The Co–Co bond length is 2.35 Å. N is bonded to two equivalent Sm and four Co atoms to form NSm2Co4 octahedra that share corners with two equivalent CoSm2Co10 cuboctahedra, corners with four equivalent NSm2Co4 octahedra, and faces with four equivalent CoSm2Co10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1750583
title: Materials Data on TbCuNi4 by Materials Project

description: TbNi4Cu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Cu atoms. There are a spread of Tb–Ni bond distances ranging from 2.82–3.15 Å. There are two shorter (2.82 Å) and one longer (2.83 Å) Tb–Cu bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Tb, six Ni, and three equivalent Cu atoms to form distorted NiTb3Cu3Ni6 cuboctahedra that share corners with nine equivalent CuTb3Ni9 cuboctahedra, corners with twelve NiTb4Cu2Ni6 cuboctahedra, edges with six equivalent NiTb3Cu3Ni6 cuboctahedra, faces with three equivalent CuTb3Ni9 cuboctahedra, and faces with twenty NiTb3Cu3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å. There are two shorter (2.82 Å) and one longer (2.83 Å) Ni–Cu bond lengths. In the second Ni site, Ni is bonded to four equivalent Tb, six Ni, and two equivalent Cu atoms to form NiTb4Cu2Ni6 cuboctahedra that share corners with four equivalent CuTb3Ni9 cuboctahedra, corners with twenty NiTb3Cu3Ni6 cuboctahedra, edges with ten NiTb4Cu2Ni6 cuboctahedra, faces with six equivalent CuTb3Ni9 cuboctahedra, and faces with sixteen NiTb3Cu3Ni6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Ni–Ni bond lengths. Both Ni–Cu bond lengths are 2.44 Å. In the third Ni site, Ni is bonded to four equivalent Tb, six Ni, and two equivalent Cu atoms to form NiTb4Cu2Ni6 cuboctahedra that share corners with four equivalent CuTb3Ni9 cuboctahedra, corners with twenty NiTb3Cu3Ni6 cuboctahedra, edges with ten NiTb4Cu2Ni6 cuboctahedra, faces with six equivalent CuTb3Ni9 cuboctahedra, and faces with sixteen NiTb3Cu3Ni6 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.46 Å) Ni–Ni bond lengths. Both Ni–Cu bond lengths are 2.44 Å. Cu is bonded to three equivalent Tb and nine Ni atoms to form distorted CuTb3Ni9 cuboctahedra that share corners with twenty-one NiTb3Cu3Ni6 cuboctahedra, edges with six equivalent CuTb3Ni9 cuboctahedra, faces with two equivalent CuTb3Ni9 cuboctahedra, and faces with twenty-one NiTb3Cu3Ni6 cuboctahedra.
DOI: 10.17188/1750584
title: Materials Data on Dy3(GaNi3)2 by Materials Project

description: Dy3(Ni3Ga)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Ga atoms. There are four shorter (2.76 Å) and four longer (3.01 Å) Dy–Ni bond lengths. All Dy–Ga bond lengths are 3.17 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Dy, six equivalent Ni, and two equivalent Ga atoms. There are four shorter (2.57 Å) and two longer (2.92 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.48 Å. Ga is bonded to six equivalent Dy and six equivalent Ni atoms to form a mixture of corner and face-sharing GaDy6Ni6 cuboctahedra.
DOI: 10.17188/1750586
title: Materials Data on Ba12V4O19 by Materials Project

description: Ba12V4O19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.98–3.22 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.03 Å. In the fourth Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share a cornercorner with one BaO7 pentagonal bipyramid, corners with two equivalent VO4 tetrahedra, edges with two equivalent BaO7 pentagonal bipyramids, and edges with two equivalent VO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.59–3.00 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.07 Å. In the sixth Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share a cornercorner with one BaO7 pentagonal bipyramid, corners with two equivalent VO4 tetrahedra, edges with two equivalent BaO7 pentagonal bipyramids, and edges with two equivalent VO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.63–2.95 Å. V+3.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two BaO7 pentagonal bipyramids and edges with two BaO7 pentagonal bipyramids. There is three shorter (1.85 Å) and one longer (1.86 Å) V–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one V+3.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one V+3.50+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one V+3.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one V+3.50+ atom. In the fifth O2- site, O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. In the sixth O2- site, O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. In the seventh O2- site, O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 33°.
DOI: 10.17188/1750587
title: Materials Data on HfV2 by Materials Project

description: HfV2 is Cubic Laves structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent V atoms. All Hf–Hf bond lengths are 3.17 Å. There are four shorter (2.98 Å) and eight longer (3.07 Å) Hf–V bond lengths. V is bonded to six equivalent Hf and six equivalent V atoms to form a mixture of corner, edge, and face-sharing VHf6V6 cuboctahedra. There are four shorter (2.57 Å) and two longer (2.63 Å) V–V bond lengths.