cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687197
title: Materials Data on B2CN2 by Materials Project

description: B2CN2 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to three equivalent C4- and one N1- atom to form BC3N tetrahedra that share corners with three equivalent CCN3 tetrahedra and corners with nine BC3N tetrahedra. All B–C bond lengths are 1.59 Å. The B–N bond length is 1.60 Å. In the second B3+ site, B3+ is bonded to four N1- atoms to form corner-sharing BN4 tetrahedra. There is three shorter (1.57 Å) and one longer (1.61 Å) B–N bond length. In the third B3+ site, B3+ is bonded to four N1- atoms to form corner-sharing BN4 tetrahedra. There is three shorter (1.56 Å) and one longer (1.61 Å) B–N bond length. In the fourth B3+ site, B3+ is bonded to four N1- atoms to form BN4 tetrahedra that share corners with three equivalent CCN3 tetrahedra and corners with nine BN4 tetrahedra. There is three shorter (1.57 Å) and one longer (1.58 Å) B–N bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one C4- and three equivalent N1- atoms to form CCN3 tetrahedra that share corners with six BC3N tetrahedra and corners with six equivalent CCN3 tetrahedra. The C–C bond length is 1.41 Å. All C–N bond lengths are 1.62 Å. In the second C4- site, C4- is bonded to three equivalent B3+ and one C4- atom to form CB3C tetrahedra that share corners with six equivalent CB3C tetrahedra and corners with six NB4 tetrahedra. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded to four B3+ atoms to form NB4 tetrahedra that share corners with three equivalent CB3C tetrahedra and corners with nine NB4 tetrahedra. In the second N1- site, N1- is bonded to four B3+ atoms to form corner-sharing NB4 tetrahedra. In the third N1- site, N1- is bonded to four B3+ atoms to form corner-sharing NB4 tetrahedra. In the fourth N1- site, N1- is bonded to one B3+ and three equivalent C4- atoms to form NBC3 tetrahedra that share corners with three equivalent CB3C tetrahedra and corners with nine NBC3 tetrahedra.
DOI: 10.17188/1687198
title: Materials Data on Rb2AlAuI6 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: 10.17188/1687199
title: Materials Data on Fe3(O2F)2 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: 10.17188/1687200
title: Materials Data on CrSn3(PO4)6 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: 10.17188/1687201
title: Materials Data on Li2Co(CO3)2 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: 10.17188/1687202
title: Materials Data on U4Ga20Pd11 by Materials Project

description: U4Pd11Ga20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to four Pd and ten Ga atoms. There are two shorter (3.15 Å) and two longer (3.34 Å) U–Pd bond lengths. There are a spread of U–Ga bond distances ranging from 3.00–3.38 Å. In the second U site, U is bonded in a 9-coordinate geometry to two equivalent Pd and seven Ga atoms. Both U–Pd bond lengths are 3.15 Å. There are four shorter (3.00 Å) and three longer (3.07 Å) U–Ga bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Pd and eight Ga atoms to form distorted face-sharing PdGa8Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.76 Å. There are a spread of Pd–Ga bond distances ranging from 2.65–2.85 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent Pd and seven Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.48–2.64 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.58–2.80 Å. In the fourth Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.54–2.75 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.56–2.74 Å. In the sixth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.55–2.73 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to one U and four Pd atoms. In the second Ga site, Ga is bonded in a 5-coordinate geometry to one U and five Pd atoms. In the third Ga site, Ga is bonded in a 5-coordinate geometry to five Pd atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent U and four Pd atoms. In the fifth Ga site, Ga is bonded in a 3-coordinate geometry to three U, three Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.81–3.00 Å. In the sixth Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent U, three equivalent Pd, and four Ga atoms. There are one shorter (2.80 Å) and two longer (3.01 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 6-coordinate geometry to two equivalent U, four Pd, and one Ga atom. In the eighth Ga site, Ga is bonded in a 4-coordinate geometry to one U and four Pd atoms. In the ninth Ga site, Ga is bonded in a 6-coordinate geometry to two equivalent U, four Pd, and one Ga atom. In the tenth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent U, four Pd, and two equivalent Ga atoms.
DOI: 10.17188/1687203
title: Materials Data on MgAl2O4 by Materials Project

description: MgAl2O4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.02 Å) and four longer (2.30 Å) Mg–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There is two shorter (1.88 Å) and four longer (2.03 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There is two shorter (1.80 Å) and four longer (2.09 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms.
DOI: 10.17188/1687204
title: Materials Data on Na5LiMn2P2(CO7)2 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: 10.17188/1687205
title: Materials Data on NaFe3O5 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: 10.17188/1687206
title: Materials Data on Tl2PtI6 by Materials Project

description: PtTl2I6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Pt4+ is bonded to six I1- atoms to form PtI6 octahedra that share faces with eight equivalent TlI12 cuboctahedra. There are four shorter (2.70 Å) and two longer (2.71 Å) Pt–I bond lengths. Tl1+ is bonded to twelve I1- atoms to form distorted TlI12 cuboctahedra that share corners with twelve equivalent TlI12 cuboctahedra, faces with six equivalent TlI12 cuboctahedra, and faces with four equivalent PtI6 octahedra. There are a spread of Tl–I bond distances ranging from 3.73–4.30 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Pt4+ and four equivalent Tl1+ atoms. In the second I1- site, I1- is bonded to one Pt4+ and four equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing ITl4Pt square pyramids.
DOI: 10.17188/1687207
title: Materials Data on LiCa2FeN2 by Materials Project

description: LiCa2FeN2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li is bonded in a linear geometry to two equivalent N atoms. Both Li–N bond lengths are 1.95 Å. Ca is bonded to four equivalent N atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.53 Å. Fe is bonded in a linear geometry to two equivalent N atoms. Both Fe–N bond lengths are 1.83 Å. N is bonded to one Li, four equivalent Ca, and one Fe atom to form a mixture of edge and corner-sharing NLiCa4Fe octahedra. The corner-sharing octahedra tilt angles range from 0–64°.
DOI: 10.17188/1687208
title: Materials Data on TiI2O7 by Materials Project

description: TiO7I2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of two TiO7I2 ribbons oriented in the (0, 0, 1) direction. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.76–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one I5+ atom. The O–I bond length is 1.88 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and one I5+ atom. The O–I bond length is 1.88 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1687210
title: Materials Data on HgF2 by Materials Project

description: HgF2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Hg–F bond distances ranging from 2.36–2.91 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to five equivalent Hg2+ atoms. In the second F1- site, F1- is bonded to four equivalent Hg2+ atoms to form a mixture of edge and corner-sharing FHg4 tetrahedra.
DOI: 10.17188/1687211
title: Materials Data on La3Lu2(GaO4)3 by Materials Project

description: La3Lu2Ga3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Lu–O bond lengths are 2.19 Å. La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.48 Å) and four longer (2.62 Å) La–O bond lengths. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.89 Å. O2- is bonded in a 4-coordinate geometry to one Lu3+, two equivalent La3+, and one Ga3+ atom.
DOI: 10.17188/1687212
title: Materials Data on Ta2Mn2O7 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: 10.17188/1687213
title: Materials Data on NaCeO2 by Materials Project

description: NaCeO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent CeO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.42 Å) and two longer (3.05 Å) Na–O bond lengths. Ce3+ is bonded to six equivalent O2- atoms to form CeO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent CeO6 octahedra, edges with four equivalent CeO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.41 Å) and four longer (2.42 Å) Ce–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and three equivalent Ce3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and three equivalent Ce3+ atoms. There are two shorter (2.42 Å) and one longer (3.05 Å) O–Na bond lengths. There are one shorter (2.41 Å) and two longer (2.42 Å) O–Ce bond lengths. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and three equivalent Ce3+ atoms. There are one shorter (2.41 Å) and two longer (2.42 Å) O–Ce bond lengths.
DOI: 10.17188/1687214
title: Materials Data on LiNbNiO4 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: 10.17188/1687215
title: Materials Data on Ce3CoGe2 by Materials Project

description: Ce3CoGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to one Co and five Ge atoms. The Ce–Co bond length is 2.91 Å. There are a spread of Ce–Ge bond distances ranging from 2.98–3.28 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Co and five Ge atoms. Both Ce–Co bond lengths are 2.81 Å. There are a spread of Ce–Ge bond distances ranging from 3.00–3.48 Å. In the third Ce site, Ce is bonded in a 8-coordinate geometry to three equivalent Co and five Ge atoms. There are two shorter (2.98 Å) and one longer (3.04 Å) Ce–Co bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.00–3.07 Å. Co is bonded in a 9-coordinate geometry to six Ce and three Ge atoms. There are one shorter (2.51 Å) and two longer (2.54 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ce and two equivalent Co atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Ce and one Co atom.
DOI: 10.17188/1687216
title: Materials Data on K2NaNdCl6 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: 10.17188/1687217
title: Materials Data on BaAlCu2O5 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: 10.17188/1687218
title: Materials Data on Rb2ScHgCl6 by Materials Project

description: Rb2ScHgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent ScCl6 octahedra, and faces with four equivalent HgCl6 octahedra. All Rb–Cl bond lengths are 3.84 Å. Sc2+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.50 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.93 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Sc2+, and one Hg2+ atom.
DOI: 10.17188/1687219
title: Materials Data on TbErHg2 by Materials Project

description: ErTbHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Er–Hg bond lengths are 3.23 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Tb–Hg bond lengths are 3.23 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Tb atoms.
DOI: 10.17188/1687221
title: Materials Data on Mg3Ru by Materials Project

description: Mg3Ru is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted square co-planar geometry to eight equivalent Mg and four equivalent Ru atoms. All Mg–Mg bond lengths are 2.94 Å. All Mg–Ru bond lengths are 2.87 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ru atoms to form distorted MgMg8Ru4 cuboctahedra that share corners with twelve equivalent MgMg8Ru4 cuboctahedra, edges with eight equivalent MgMg8Ru4 cuboctahedra, edges with eight equivalent RuMg12 cuboctahedra, faces with four equivalent RuMg12 cuboctahedra, and faces with ten equivalent MgMg8Ru4 cuboctahedra. All Mg–Mg bond lengths are 2.87 Å. All Mg–Ru bond lengths are 2.94 Å. Ru is bonded to twelve Mg atoms to form RuMg12 cuboctahedra that share corners with four equivalent RuMg12 cuboctahedra, edges with eight equivalent RuMg12 cuboctahedra, edges with sixteen equivalent MgMg8Ru4 cuboctahedra, faces with four equivalent RuMg12 cuboctahedra, and faces with eight equivalent MgMg8Ru4 cuboctahedra.
DOI: 10.17188/1687222
title: Materials Data on Cd(Mo3S4)2 by Materials Project

description: Cd1Mo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.51 Å. Cd2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are two shorter (2.46 Å) and six longer (3.25 Å) Cd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.33+ and one Cd2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.33+ and one Cd2+ atom.
DOI: 10.17188/1687223
title: Materials Data on Nd4Si7 by Materials Project

description: Nd4Si7 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Nd4Si7 sheet oriented in the (1, 0, 0) direction. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted square co-planar geometry to four Si+1.71- atoms. There are a spread of Nd–Si bond distances ranging from 2.85–3.58 Å. In the second Nd3+ site, Nd3+ is bonded in a distorted hexagonal planar geometry to six Si+1.71- atoms. There are a spread of Nd–Si bond distances ranging from 2.82–3.68 Å. In the third Nd3+ site, Nd3+ is bonded in a distorted rectangular see-saw-like geometry to four Si+1.71- atoms. There are a spread of Nd–Si bond distances ranging from 2.79–2.95 Å. In the fourth Nd3+ site, Nd3+ is bonded in a square co-planar geometry to six Si+1.71- atoms. There are a spread of Nd–Si bond distances ranging from 2.81–3.46 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a square co-planar geometry to three Nd3+ and one Si+1.71- atom. The Si–Si bond length is 2.33 Å. In the third Si+1.71- site, Si+1.71- is bonded in a distorted square co-planar geometry to three Nd3+ and one Si+1.71- atom. The Si–Si bond length is 2.21 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a square co-planar geometry to three Nd3+ and one Si+1.71- atom. The Si–Si bond length is 2.24 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a distorted linear geometry to three Nd3+ and three Si+1.71- atoms. Both Si–Si bond lengths are 2.91 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a distorted linear geometry to one Nd3+ and three Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 2-coordinate geometry to three Nd3+ and one Si+1.71- atom.
DOI: 10.17188/1687224
title: Materials Data on Ti3Pd by Materials Project

description: Ti3Pd crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Pd atoms. Both Ti–Ti bond lengths are 2.53 Å. All Ti–Pd bond lengths are 2.83 Å. Pd is bonded to twelve equivalent Ti atoms to form a mixture of edge and face-sharing PdTi12 cuboctahedra.
DOI: 10.17188/1687225
title: Materials Data on CsRbNa2 by Materials Project

description: CsRbNa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CsRbNa2 ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to two equivalent Na atoms. Both Cs–Na bond lengths are 4.15 Å. Rb is bonded in a linear geometry to two equivalent Na atoms. Both Rb–Na bond lengths are 4.04 Å. Na is bonded in a linear geometry to one Cs and one Rb atom.
DOI: 10.17188/1687226
title: Materials Data on ReW2 by Materials Project

description: W2Re crystallizes in the orthorhombic Fmmm space group. The structure is one-dimensional and consists of four W2Re ribbons oriented in the (1, 0, 0) direction. W is bonded in a 8-coordinate geometry to two equivalent Re atoms. Both W–Re bond lengths are 2.74 Å. Re is bonded in a 4-coordinate geometry to four equivalent W atoms.
DOI: 10.17188/1687227
title: Materials Data on Zr6Ga2Ni by Materials Project

description: Zr6NiGa2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Ga atoms. Both Zr–Ni bond lengths are 2.64 Å. Both Zr–Ga bond lengths are 2.98 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Ni and four equivalent Ga atoms. The Zr–Ni bond length is 3.18 Å. All Zr–Ga bond lengths are 2.94 Å. Ni is bonded in a 6-coordinate geometry to nine Zr atoms. Ga is bonded in a 9-coordinate geometry to nine Zr atoms.