cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1722384
title: Materials Data on In2CuAg(TeSe)2 by Materials Project

description: AgCuIn2(TeSe)2 is beta beryllia-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form AgTe2Se2 tetrahedra that share corners with four equivalent CuTe2Se2 tetrahedra and corners with eight InTe2Se2 tetrahedra. Both Ag–Te bond lengths are 2.79 Å. Both Ag–Se bond lengths are 2.68 Å. Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra and corners with eight InTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.60 Å. Both Cu–Se bond lengths are 2.46 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form InTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra, corners with four equivalent CuTe2Se2 tetrahedra, and corners with four equivalent InTe2Se2 tetrahedra. Both In–Te bond lengths are 2.82 Å. Both In–Se bond lengths are 2.68 Å. In the second In3+ site, In3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form InTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra, corners with four equivalent CuTe2Se2 tetrahedra, and corners with four equivalent InTe2Se2 tetrahedra. Both In–Te bond lengths are 2.83 Å. Both In–Se bond lengths are 2.70 Å. Te2- is bonded to one Ag1+, one Cu1+, and two In3+ atoms to form TeIn2CuAg tetrahedra that share corners with four equivalent TeIn2CuAg tetrahedra and corners with eight equivalent SeIn2CuAg tetrahedra. Se2- is bonded to one Ag1+, one Cu1+, and two In3+ atoms to form SeIn2CuAg tetrahedra that share corners with four equivalent SeIn2CuAg tetrahedra and corners with eight equivalent TeIn2CuAg tetrahedra.
DOI: 10.17188/1722385
title: Materials Data on Cr2O by Materials Project

description: Cr2O is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded to four equivalent O atoms to form a mixture of edge and corner-sharing CrO4 tetrahedra. All Cr–O bond lengths are 2.48 Å. O is bonded in a body-centered cubic geometry to eight equivalent Cr atoms.
DOI: 10.17188/1722386
title: Materials Data on Li4Co3Sn5O16 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: 10.17188/1722387
title: Materials Data on Fe4OF6 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: 10.17188/1722388
title: Materials Data on PmZnCu2 by Materials Project

description: PmCu2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Cu and six equivalent Zn atoms. All Pm–Cu bond lengths are 2.83 Å. All Pm–Zn bond lengths are 3.26 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Zn atoms. All Cu–Zn bond lengths are 2.83 Å. Zn is bonded in a distorted body-centered cubic geometry to six equivalent Pm and eight equivalent Cu atoms.
DOI: 10.17188/1722389
title: Materials Data on K3V2(S2O9)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: 10.17188/1722390
title: Materials Data on CrBiWO6 by Materials Project

description: WCrBiO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There is two shorter (1.93 Å) and four longer (1.94 Å) W–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There is four shorter (1.92 Å) and two longer (1.94 Å) Cr–O bond length. Bi3+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.53 Å) and two longer (2.55 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cr3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one W6+, one Cr3+, and one Bi3+ atom.
DOI: 10.17188/1722392
title: Materials Data on NbVMo2 by Materials Project

description: NbVMo2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbVMo2 ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent Mo atoms. Both Nb–Mo bond lengths are 2.29 Å. V is bonded in a linear geometry to two equivalent Mo atoms. Both V–Mo bond lengths are 2.25 Å. Mo is bonded in a linear geometry to one Nb and one V atom.
DOI: 10.17188/1722393
title: Materials Data on Ho2(Fe3Si)3 by Materials Project

description: Ho2(Fe3Si)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to fourteen Fe and four Si atoms. There are a spread of Ho–Fe bond distances ranging from 2.86–3.24 Å. There are two shorter (2.81 Å) and two longer (2.95 Å) Ho–Si bond lengths. In the second Ho site, Ho is bonded in a 6-coordinate geometry to thirteen Fe and five Si atoms. There are a spread of Ho–Fe bond distances ranging from 2.80–3.23 Å. There are one shorter (2.87 Å) and four longer (2.88 Å) Ho–Si bond lengths. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Ho, six Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.61 Å. All Fe–Si bond lengths are 2.40 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Ho, seven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.65 Å. Both Fe–Si bond lengths are 2.38 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Ho, five Fe, and three Si atoms. The Fe–Fe bond length is 2.48 Å. There are one shorter (2.35 Å) and two longer (2.40 Å) Fe–Si bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Ho, eight Fe, and one Si atom. There are two shorter (2.39 Å) and one longer (2.54 Å) Fe–Fe bond lengths. The Fe–Si bond length is 2.33 Å. In the fifth Fe site, Fe is bonded in a 9-coordinate geometry to three Ho and six Fe atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Ho and six Fe atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three Ho and six Fe atoms.
DOI: 10.17188/1722395
title: Materials Data on HfCrO3 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: 10.17188/1722396
title: Materials Data on V6GaSi by Materials Project

description: V6GaSi crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ga, and two equivalent Si atoms. There are one shorter (2.32 Å) and one longer (2.43 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. Both V–Si bond lengths are 2.64 Å. Ga is bonded to twelve equivalent V atoms to form GaV12 cuboctahedra that share edges with six equivalent GaV12 cuboctahedra and faces with eight equivalent SiV12 cuboctahedra. Si is bonded to twelve equivalent V atoms to form SiV12 cuboctahedra that share edges with six equivalent SiV12 cuboctahedra and faces with eight equivalent GaV12 cuboctahedra.
DOI: 10.17188/1722397
title: Materials Data on CaW3 by Materials Project

description: CaW3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to fourteen W atoms. There are eight shorter (2.85 Å) and six longer (3.29 Å) Ca–W bond lengths. There are two inequivalent W sites. In the first W site, W is bonded to four equivalent Ca and four equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing WCa4W4 tetrahedra. All W–W bond lengths are 2.85 Å. In the second W site, W is bonded in a 8-coordinate geometry to six equivalent Ca and eight equivalent W atoms.
DOI: 10.17188/1722398
title: Materials Data on Sr2NdCu3(PbO4)2 by Materials Project

description: Pb2Sr2NdCu3O8 crystallizes in the triclinic P-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 2.64–2.81 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.51 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.30 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.87 Å. Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.19–3.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with eight OSr4CuPb octahedra, edges with four equivalent OSr4CuPb octahedra, and faces with two equivalent OSr2Nd2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 20–53°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu+1.67+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu+1.67+ atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with eight OSr4CuPb octahedra, edges with three equivalent OSr2Nd2Cu2 octahedra, and faces with two equivalent OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms.
DOI: 10.17188/1722399
title: Materials Data on Mg2Ta2Mn2O9 by Materials Project

description: Mg2Ta2Mn2O9 is Ilmenite-derived structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent TaO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are three shorter (2.08 Å) and three longer (2.23 Å) Mg–O bond lengths. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with six equivalent MnO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are three shorter (1.92 Å) and three longer (2.14 Å) Ta–O bond lengths. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with six equivalent TaO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are three shorter (2.16 Å) and three longer (2.27 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ta2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+, one Ta5+, and two equivalent Mn2+ atoms.
DOI: 10.17188/1722400
title: Materials Data on NaCuN 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: 10.17188/1722401
title: Materials Data on La3AlNiS7 by Materials Project

description: La3NiAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.29 Å. Ni2+ is bonded to six equivalent S2- atoms to form face-sharing NiS6 octahedra. There are three shorter (2.47 Å) and three longer (2.48 Å) Ni–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.25 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Ni2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Al3+ atom.
DOI: 10.17188/1722402
title: Materials Data on SrMgPt by Materials Project

description: SrMgPt crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Sr–Pt bond distances ranging from 3.20–3.28 Å. Mg is bonded to four equivalent Pt atoms to form a mixture of distorted edge and corner-sharing MgPt4 tetrahedra. There are a spread of Mg–Pt bond distances ranging from 2.77–2.96 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Sr and four equivalent Mg atoms.
DOI: 10.17188/1722403
title: Materials Data on SbTeRu by Materials Project

description: RuSbTe is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru5+ is bonded to three equivalent Sb3- and three equivalent Te2- atoms to form RuSb3Te3 octahedra that share corners with eight equivalent RuSb3Te3 octahedra, corners with three equivalent TeSbRu3 tetrahedra, and edges with two equivalent RuSb3Te3 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are one shorter (2.69 Å) and two longer (2.71 Å) Ru–Sb bond lengths. There are two shorter (2.61 Å) and one longer (2.62 Å) Ru–Te bond lengths. Sb3- is bonded in a 4-coordinate geometry to three equivalent Ru5+ and one Te2- atom. The Sb–Te bond length is 2.93 Å. Te2- is bonded to three equivalent Ru5+ and one Sb3- atom to form distorted TeSbRu3 tetrahedra that share corners with three equivalent RuSb3Te3 octahedra, corners with four equivalent TeSbRu3 tetrahedra, and an edgeedge with one TeSbRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 76–80°.
DOI: 10.17188/1722404
title: Materials Data on Ta5Ge2B by Materials Project

description: Ta5BGe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent B and four equivalent Ge atoms. Both Ta–B bond lengths are 3.03 Å. All Ta–Ge bond lengths are 2.52 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent B and three equivalent Ge atoms. Both Ta–B bond lengths are 2.67 Å. There are one shorter (2.67 Å) and two longer (2.74 Å) Ta–Ge bond lengths. B is bonded in a 10-coordinate geometry to ten Ta atoms. Ge is bonded in a 9-coordinate geometry to eight Ta and one Ge atom. The Ge–Ge bond length is 2.48 Å.
DOI: 10.17188/1722406
title: Materials Data on CuSnPd2 by Materials Project

description: Pd2CuSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Sn atoms. All Pd–Cu bond lengths are 2.74 Å. All Pd–Sn bond lengths are 2.74 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1722407
title: Materials Data on Ba6Ge2N7 by Materials Project

description: Ba6Ge2N7 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to six N+2.86- atoms to form a mixture of distorted edge, face, and corner-sharing BaN6 pentagonal pyramids. There are a spread of Ba–N bond distances ranging from 2.73–3.12 Å. Ge4+ is bonded in a trigonal planar geometry to three equivalent N+2.86- atoms. All Ge–N bond lengths are 1.84 Å. There are two inequivalent N+2.86- sites. In the first N+2.86- site, N+2.86- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Ge4+ atom. In the second N+2.86- site, N+2.86- is bonded in an octahedral geometry to six equivalent Ba2+ atoms.
DOI: 10.17188/1722408
title: Materials Data on Na2FePCO7 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: 10.17188/1722409
title: Materials Data on CsHg by Materials Project

description: CsHg is delta Molybdenum Boride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to seven Hg atoms. There are a spread of Cs–Hg bond distances ranging from 4.02–4.44 Å. In the second Cs site, Cs is bonded in a 7-coordinate geometry to seven Hg atoms. There are a spread of Cs–Hg bond distances ranging from 3.95–4.37 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to seven Cs and two equivalent Hg atoms. There are one shorter (3.09 Å) and one longer (3.14 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 9-coordinate geometry to seven Cs and two equivalent Hg atoms.
DOI: 10.17188/1722410
title: Materials Data on Cr3As by Materials Project

description: Cr3As crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Cr is bonded in a 6-coordinate geometry to two equivalent Cr and four equivalent As atoms. Both Cr–Cr bond lengths are 2.29 Å. All Cr–As bond lengths are 2.56 Å. As is bonded to twelve equivalent Cr atoms to form a mixture of edge and face-sharing AsCr12 cuboctahedra.
DOI: 10.17188/1722411
title: Materials Data on Fe2CoC by Materials Project

description: Fe2CoC is Cementite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe is bonded in a 2-coordinate geometry to three equivalent C atoms. There are two shorter (2.00 Å) and one longer (2.38 Å) Fe–C bond lengths. Co is bonded in a bent 150 degrees geometry to two equivalent C atoms. There is one shorter (1.93 Å) and one longer (1.94 Å) Co–C bond length. C is bonded in a 6-coordinate geometry to six equivalent Fe and two equivalent Co atoms.
DOI: 10.17188/1722412
title: Materials Data on Pr2Ga3Cu by Materials Project

description: Pr2CuGa3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Pr–Cu bond lengths are 3.03 Å. There are a spread of Pr–Ga bond distances ranging from 3.10–3.51 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Pr–Cu bond lengths are 3.29 Å. There are six shorter (3.09 Å) and three longer (3.50 Å) Pr–Ga bond lengths. Cu is bonded in a 9-coordinate geometry to six Pr and three equivalent Ga atoms. All Cu–Ga bond lengths are 2.60 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Pr and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Pr and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.67 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Pr and three equivalent Ga atoms.
DOI: 10.17188/1722413
title: Materials Data on Ba3Fe2BrO5 by Materials Project

description: Ba3Fe2O5Br crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.94–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Ba–O bond lengths. All Ba–Br bond lengths are 3.71 Å. Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Fe+2.50+ atoms. Br1- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms.
DOI: 10.17188/1722414
title: Materials Data on Yb3Si by Materials Project

description: Yb3Si is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded in a 4-coordinate geometry to four equivalent Si atoms. There are two shorter (3.23 Å) and two longer (3.40 Å) Yb–Si bond lengths. Si is bonded to twelve equivalent Yb atoms to form a mixture of corner and face-sharing SiYb12 cuboctahedra.