cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717388
title: Materials Data on GaF3 by Materials Project

description: GaF3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four fluorine molecules and two GaF ribbons oriented in the (0, 0, 1) direction. In each GaF ribbon, Ga3+ is bonded in a linear geometry to two equivalent F1- atoms. Both Ga–F bond lengths are 2.04 Å. F1- is bonded in an L-shaped geometry to two equivalent Ga3+ atoms.
DOI: 10.17188/1717389
title: Materials Data on FeC3SO3 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: 10.17188/1717390
title: Materials Data on FeHO2 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: 10.17188/1717391
title: Materials Data on Ca4RhN4 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: 10.17188/1717392
title: Materials Data on SrCu2(BO3)2 by Materials Project

description: SrCu2(BO3)2 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.67 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.67 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.67 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Cu2+, and one B3+ atom.
DOI: 10.17188/1717393
title: Materials Data on MgMnGaS4 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: 10.17188/1717395
title: Materials Data on Li2IrN2 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: 10.17188/1717396
title: Materials Data on ThZr2 by Materials Project

description: ThZr2 is alpha La-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded to six equivalent Th and six equivalent Zr atoms to form ThTh6Zr6 cuboctahedra that share corners with six equivalent ThTh6Zr6 cuboctahedra, corners with six equivalent ZrTh3Zr9 cuboctahedra, edges with six equivalent ThTh6Zr6 cuboctahedra, edges with eighteen equivalent ZrTh3Zr9 cuboctahedra, faces with six equivalent ThTh6Zr6 cuboctahedra, and faces with twelve equivalent ZrTh3Zr9 cuboctahedra. All Th–Th bond lengths are 3.36 Å. All Th–Zr bond lengths are 3.32 Å. Zr is bonded to three equivalent Th and nine equivalent Zr atoms to form ZrTh3Zr9 cuboctahedra that share corners with three equivalent ThTh6Zr6 cuboctahedra, corners with nine equivalent ZrTh3Zr9 cuboctahedra, edges with nine equivalent ThTh6Zr6 cuboctahedra, edges with fifteen equivalent ZrTh3Zr9 cuboctahedra, faces with six equivalent ThTh6Zr6 cuboctahedra, and faces with twelve equivalent ZrTh3Zr9 cuboctahedra. There are three shorter (3.22 Å) and six longer (3.36 Å) Zr–Zr bond lengths.
DOI: 10.17188/1717397
title: Materials Data on Li4Y3FeO8 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: 10.17188/1717398
title: Materials Data on Si3(TeO6)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: 10.17188/1717399
title: Materials Data on La2CrMoO6 by Materials Project

description: La2MoCrO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.82 Å) La–O bond lengths. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are two shorter (2.10 Å) and four longer (2.14 Å) Mo–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are two shorter (1.98 Å) and four longer (2.02 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+, one Mo3+, and one Cr3+ atom to form distorted OLa4CrMo octahedra that share corners with six equivalent OLa4CrMo octahedra, corners with eight equivalent OLa2CrMo tetrahedra, edges with four equivalent OLa4CrMo octahedra, and edges with eight equivalent OLa2CrMo tetrahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to two equivalent La3+, one Mo3+, and one Cr3+ atom to form distorted OLa2CrMo tetrahedra that share corners with four equivalent OLa4CrMo octahedra, corners with ten equivalent OLa2CrMo tetrahedra, edges with four equivalent OLa4CrMo octahedra, and an edgeedge with one OLa2CrMo tetrahedra. The corner-sharing octahedral tilt angles are 66°.
DOI: 10.17188/1717400
title: Materials Data on HoSi3Ni5 by Materials Project

description: HoNi5Si3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded to six Si4- atoms to form distorted HoSi6 pentagonal pyramids that share corners with twelve NiSi4 tetrahedra, edges with ten NiSi4 tetrahedra, and faces with two equivalent HoSi6 pentagonal pyramids. There are two shorter (2.91 Å) and four longer (2.92 Å) Ho–Si bond lengths. There are five inequivalent Ni+1.80+ sites. In the first Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent HoSi6 pentagonal pyramids, corners with thirteen NiSi4 tetrahedra, edges with three equivalent HoSi6 pentagonal pyramids, and edges with three equivalent NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.25–2.36 Å. In the second Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent HoSi6 pentagonal pyramids, corners with thirteen NiSi4 tetrahedra, edges with three equivalent HoSi6 pentagonal pyramids, and edges with three equivalent NiSi4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.38 Å) Ni–Si bond lengths. In the third Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent HoSi6 pentagonal pyramids, corners with eight NiSi4 tetrahedra, edges with three equivalent HoSi6 pentagonal pyramids, and edges with four NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.30–2.43 Å. In the fourth Ni+1.80+ site, Ni+1.80+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with six equivalent HoSi6 pentagonal pyramids, corners with eight NiSi4 tetrahedra, an edgeedge with one HoSi6 pentagonal pyramid, and edges with four NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.26–2.31 Å. In the fifth Ni+1.80+ site, Ni+1.80+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.50 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Ni+1.80+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Ni+1.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Ni+1.80+ atoms.
DOI: 10.17188/1717401
title: Materials Data on Sb by Materials Project

description: Sb is alpha Po structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sb is bonded to six equivalent Sb atoms to form a mixture of edge and corner-sharing SbSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sb–Sb bond distances ranging from 3.04–3.16 Å.
DOI: 10.17188/1717402
title: Materials Data on Li4CrCo5O12 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: 10.17188/1717403
title: Materials Data on LiC6N9Cl by Materials Project

description: LiC6N9Cl crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted hexagonal planar geometry to four N+2.56- and two equivalent Cl1- atoms. There are two shorter (2.34 Å) and two longer (2.45 Å) Li–N bond lengths. There are one shorter (2.41 Å) and one longer (2.45 Å) Li–Cl bond lengths. There are three inequivalent C+3.83+ sites. In the first C+3.83+ site, C+3.83+ is bonded in a trigonal planar geometry to three N+2.56- atoms. There are a spread of C–N bond distances ranging from 1.34–1.36 Å. In the second C+3.83+ site, C+3.83+ is bonded in a trigonal planar geometry to three N+2.56- atoms. There is two shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. In the third C+3.83+ site, C+3.83+ is bonded in a trigonal planar geometry to three N+2.56- atoms. There is one shorter (1.34 Å) and two longer (1.36 Å) C–N bond length. There are five inequivalent N+2.56- sites. In the first N+2.56- site, N+2.56- is bonded in a 2-coordinate geometry to one Li1+ and two C+3.83+ atoms. In the second N+2.56- site, N+2.56- is bonded in a bent 120 degrees geometry to two C+3.83+ atoms. In the third N+2.56- site, N+2.56- is bonded in a bent 120 degrees geometry to two C+3.83+ atoms. In the fourth N+2.56- site, N+2.56- is bonded in a bent 120 degrees geometry to two equivalent C+3.83+ atoms. In the fifth N+2.56- site, N+2.56- is bonded in a 3-coordinate geometry to one Li1+ and two C+3.83+ atoms. Cl1- is bonded in a 2-coordinate geometry to two equivalent Li1+ atoms.
DOI: 10.17188/1717404
title: Materials Data on SrNd2BeO5 by Materials Project

description: SrBeNd2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.87 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.62–1.71 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.93 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.83 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four Nd3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Be2+, and three Nd3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Be2+, and four Nd3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Be2+, and three Nd3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Be2+, and three Nd3+ atoms.
DOI: 10.17188/1717405
title: Materials Data on W3O10 by Materials Project

description: W3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent W sites. In the first W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of W–O bond distances ranging from 1.88–1.99 Å. In the second W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of W–O bond distances ranging from 1.88–2.00 Å. In the third W site, W is bonded to six O atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of W–O bond distances ranging from 1.74–2.22 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the seventh O site, O is bonded in a linear geometry to two W atoms. In the eighth O site, O is bonded in a linear geometry to two W atoms. In the ninth O site, O is bonded in a single-bond geometry to one W atom. In the tenth O site, O is bonded in a single-bond geometry to one W atom.
DOI: 10.17188/1717406
title: Materials Data on Cd4Te5Pb by Materials Project

description: Cd4PbTe5 is Enargite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent PbTe4 tetrahedra and corners with eight CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.87–2.91 Å. In the second Cd2+ site, Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share a cornercorner with one PbTe4 tetrahedra and corners with eleven CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.87–2.89 Å. Pb2+ is bonded to four Te2- atoms to form PbTe4 tetrahedra that share corners with two equivalent PbTe4 tetrahedra and corners with ten CdTe4 tetrahedra. There are two shorter (3.12 Å) and two longer (3.18 Å) Pb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Cd2+ and one Pb2+ atom to form corner-sharing TeCd3Pb tetrahedra. In the second Te2- site, Te2- is bonded to four Cd2+ atoms to form corner-sharing TeCd4 tetrahedra. In the third Te2- site, Te2- is bonded to two equivalent Cd2+ and two equivalent Pb2+ atoms to form corner-sharing TeCd2Pb2 tetrahedra.
DOI: 10.17188/1717408
title: Materials Data on MnCl6 by Materials Project

description: MnCl6 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and two mangantetrachlorid molecules.
DOI: 10.17188/1717409
title: Materials Data on Mg(Fe5N4)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: 10.17188/1717410
title: Materials Data on BaFeCuPb2ClO5 by Materials Project

description: BaFeCuPb2O5Cl crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.31 Å. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid and corners with four equivalent FeO5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (2.04 Å) Fe–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one FeO5 trigonal bipyramid. There are four shorter (2.00 Å) and one longer (2.35 Å) Cu–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Pb–O bond lengths are 2.46 Å. All Pb–Cl bond lengths are 3.46 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Pb–O bond lengths are 2.46 Å. All Pb–Cl bond lengths are 3.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Cu2+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Fe3+, and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Fe3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa4FeCu octahedra. The corner-sharing octahedral tilt angles are 13°. Cl1- is bonded in a body-centered cubic geometry to eight Pb2+ atoms.
DOI: 10.17188/1717411
title: Materials Data on K2NaCeCl6 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: 10.17188/1717412
title: Materials Data on Mg16Al12Ru by Materials Project

description: Mg16RuAl12 is beta Plutonium-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.07 Å. There are three shorter (3.04 Å) and two longer (3.08 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg, one Ru, and twelve Al atoms. All Mg–Mg bond lengths are 3.14 Å. The Mg–Ru bond length is 2.62 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.31 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Mg, one Ru, and five Al atoms. The Mg–Ru bond length is 2.93 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.19 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and nine Al atoms. There are two shorter (3.03 Å) and two longer (3.51 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.04–3.40 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.87–3.08 Å. Ru is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms. All Ru–Al bond lengths are 2.74 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. There are one shorter (2.67 Å) and two longer (2.81 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one Ru, and three Al atoms. There are one shorter (2.61 Å) and one longer (2.65 Å) Al–Al bond lengths.
DOI: 10.17188/1717413
title: Materials Data on Tm4MgGe4 by Materials Project

description: MgTm4Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded to five Ge atoms to form distorted corner-sharing MgGe5 square pyramids. There are a spread of Mg–Ge bond distances ranging from 2.73–3.10 Å. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.94–3.25 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.81–3.02 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Tm, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Tm, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Tm, and one Ge atom.
DOI: 10.17188/1717414
title: Materials Data on Zn11Co2 by Materials Project

description: Co2Zn11 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Co is bonded in a distorted q6 geometry to twelve Zn atoms. There are a spread of Co–Zn bond distances ranging from 2.54–2.73 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 7-coordinate geometry to two equivalent Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–3.01 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Co and five Zn atoms. The Zn–Zn bond length is 2.61 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Co and nine Zn atoms. All Zn–Zn bond lengths are 2.64 Å.