cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711999
title: Materials Data on Cd3H8(SO4)3 by Materials Project

description: Cd3H4(SO4)3(H2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of sixteen hydrogen molecules and one Cd3H4(SO4)3 framework. In the Cd3H4(SO4)3 framework, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one H1+ and four O2- atoms to form CdHO4 trigonal bipyramids that share corners with four SO4 tetrahedra. The Cd–H bond length is 1.85 Å. There are a spread of Cd–O bond distances ranging from 2.21–2.28 Å. In the second Cd2+ site, Cd2+ is bonded to two equivalent H1+ and four O2- atoms to form distorted CdH2O4 octahedra that share corners with four equivalent SO4 tetrahedra. Both Cd–H bond lengths are 2.26 Å. There are two shorter (2.16 Å) and two longer (2.29 Å) Cd–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cd2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cd2+ atom. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CdHO4 trigonal bipyramids. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CdH2O4 octahedra and corners with two equivalent CdHO4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S+3.33+ atom.
DOI: 10.17188/1712001
title: Materials Data on KIn5S8 by Materials Project

description: KIn5S8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.34–3.85 Å. There are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.65 Å) and four longer (2.66 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of In–S bond distances ranging from 2.58–2.81 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of In–S bond distances ranging from 2.61–2.80 Å. In the fourth In3+ site, In3+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.46–3.24 Å. In the fifth In3+ site, In3+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.46–3.23 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three In3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three In3+ atoms. In the third S2- site, S2- is bonded to one K1+ and four In3+ atoms to form distorted SKIn4 trigonal pyramids that share corners with four SKIn4 trigonal pyramids and an edgeedge with one SIn4 trigonal pyramid. In the fourth S2- site, S2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing SIn4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to five In3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to five In3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three In3+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three In3+ atoms.
DOI: 10.17188/1712002
title: Materials Data on Pr2Co17 by Materials Project

description: Pr2Co17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Pr–Co bond distances ranging from 3.03–3.25 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Pr and ten Co atoms to form CoPr2Co10 cuboctahedra that share corners with fourteen CoPr2Co10 cuboctahedra, edges with six equivalent CoPr3Co9 cuboctahedra, and faces with ten CoPr2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.58 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.66 Å. In the third Co site, Co is bonded to three equivalent Pr and nine Co atoms to form a mixture of face, edge, and corner-sharing CoPr3Co9 cuboctahedra. There are two shorter (2.47 Å) and one longer (2.59 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Pr and thirteen Co atoms. The Co–Co bond length is 2.34 Å.
DOI: 10.17188/1712003
title: Materials Data on GaSb 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: 10.17188/1712004
title: Materials Data on Sr2Cu2RuPb2ClO8 by Materials Project

description: Pb2RuSr2Cu2O8Cl crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.70–3.07 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ru–O bond distances ranging from 1.95–1.98 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one RuO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cu–O bond distances ranging from 1.97–2.16 Å. Pb2+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Pb–O bond lengths. There are three shorter (3.35 Å) and one longer (3.36 Å) Pb–Cl bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Cu2+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Cu2+, and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Ru5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ru5+ atoms. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Pb2+ atoms.
DOI: 10.17188/1712005
title: Materials Data on Nd3Pd4 by Materials Project

description: Pd4Nd3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Nd–Pd bond distances ranging from 2.95–3.41 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Nd atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Nd atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Nd and three equivalent Pd atoms. There are one shorter (2.96 Å) and two longer (3.06 Å) Pd–Pd bond lengths.
DOI: 10.17188/1712006
title: Materials Data on Y2PdPb by Materials Project

description: Y2PdPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2PdPb ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Pd and one Pb atom. The Y–Pd bond length is 2.61 Å. The Y–Pb bond length is 2.87 Å. Pd is bonded in a linear geometry to two equivalent Y atoms. Pb is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1712007
title: Materials Data on CoAsO4 by Materials Project

description: CoAsO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Co3+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Co–O bond distances ranging from 1.92–2.30 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co3+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one As5+ atom.
DOI: 10.17188/1712009
title: Materials Data on H2CBrCl by Materials Project

description: CH2BrCl crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight bromochloromethane molecules. C2+ is bonded in a distorted tetrahedral geometry to two H, one Br1-, and one Cl1- atom. Both C–H bond lengths are 1.09 Å. The C–Br bond length is 1.96 Å. The C–Cl bond length is 1.77 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C2+ atom. In the second H site, H is bonded in a single-bond geometry to one C2+ atom. Br1- is bonded in a single-bond geometry to one C2+ atom. Cl1- is bonded in a single-bond geometry to one C2+ atom.
DOI: 10.17188/1712010
title: Materials Data on Gd2CuAu by Materials Project

description: Gd2AuCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Cu atoms. All Gd–Au bond lengths are 3.11 Å. All Gd–Cu bond lengths are 3.11 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1712011
title: Materials Data on FeAgTe2 by Materials Project

description: FeAgTe2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent Te2- atoms to form distorted FeTe6 octahedra that share corners with twelve equivalent AgTe6 octahedra, edges with six equivalent FeTe6 octahedra, and faces with two equivalent AgTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Fe–Te bond lengths are 2.66 Å. Ag1+ is bonded to six equivalent Te2- atoms to form AgTe6 octahedra that share corners with twelve equivalent FeTe6 octahedra, edges with six equivalent AgTe6 octahedra, and faces with two equivalent FeTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ag–Te bond lengths are 2.98 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Fe3+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1712012
title: Materials Data on PrTl(MoO4)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: 10.17188/1712013
title: Materials Data on HgNO5 by Materials Project

description: HgO2NO3 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of eight nitric acid molecules and four HgO2 ribbons oriented in the (1, 0, 0) direction. In each HgO2 ribbon, Hg is bonded in a square co-planar geometry to four O atoms. All Hg–O bond lengths are 2.05 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Hg atoms. In the second O site, O is bonded in a water-like geometry to two equivalent Hg atoms.
DOI: 10.17188/1712014
title: Materials Data on CeMnSi2Pd by Materials Project

description: CeMnPdSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.15 Å. Mn2+ is bonded to four equivalent Si4- atoms to form MnSi4 tetrahedra that share corners with four equivalent MnSi4 tetrahedra and edges with four equivalent PdSi4 tetrahedra. All Mn–Si bond lengths are 2.40 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with four equivalent PdSi4 tetrahedra and edges with four equivalent MnSi4 tetrahedra. All Pd–Si bond lengths are 2.40 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, two equivalent Mn2+, two equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.47 Å.
DOI: 10.17188/1712015
title: Materials Data on Li4Fe3Sn3(TeO8)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: 10.17188/1712016
title: Materials Data on AlFeO3 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: 10.17188/1712017
title: Materials Data on ScGa2Os by Materials Project

description: ScOsGa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScOsGa2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Ga atoms. Both Sc–Ga bond lengths are 2.77 Å. Os is bonded in a linear geometry to two equivalent Ga atoms. Both Os–Ga bond lengths are 2.41 Å. Ga is bonded in a linear geometry to one Sc and one Os atom.
DOI: 10.17188/1712018
title: Materials Data on ZrMnF6 by Materials Project

description: MnZrF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent F1- atoms to form ZrF6 octahedra that share corners with six equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–F bond lengths are 2.04 Å. Mn2+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–F bond lengths are 2.14 Å. F1- is bonded in a linear geometry to one Zr4+ and one Mn2+ atom.
DOI: 10.17188/1712019
title: Materials Data on K2PH4S3O2 by Materials Project

description: K2PH4S3O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+, five S2-, and two O2- atoms. The K–H bond length is 2.93 Å. There are a spread of K–S bond distances ranging from 3.28–3.50 Å. There are one shorter (2.79 Å) and one longer (2.87 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to four S2- and four O2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.45 Å. There are a spread of K–O bond distances ranging from 2.76–2.98 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three K1+ and one P4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two K1+ and one P4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four K1+ and one P4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms.
DOI: 10.17188/1712020
title: Materials Data on K4Sr(SiO3)3 by Materials Project

description: K4SrSi3O9 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent SrO6 octahedra. All K–O bond lengths are 2.75 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.90 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six equivalent SiO4 tetrahedra and faces with two SrO6 octahedra. There are three shorter (2.78 Å) and three longer (2.87 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.33 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.97 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six SiO4 tetrahedra and faces with two KO6 octahedra. There are three shorter (2.55 Å) and three longer (2.57 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one KO6 octahedra. There are three shorter (2.51 Å) and three longer (2.53 Å) Sr–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with two SrO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two SrO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–58°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Sr2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Sr2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Sr2+, and one Si4+ atom.
DOI: 10.17188/1712023
title: Materials Data on Cs2ErAuCl6 by Materials Project

description: Cs2ErAuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent ErCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Cs–Cl bond lengths are 3.83 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Cl bond lengths are 2.62 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent ErCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.79 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Er3+, and one Au1+ atom.
DOI: 10.17188/1712025
title: Materials Data on BaTbFe2O5 by Materials Project

description: TbBaFe2O5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. 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 2.81–3.12 Å. Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.45 Å) Tb–O bond lengths. Fe+2.50+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are four shorter (2.02 Å) and one longer (2.04 Å) Fe–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 Ba2+, two equivalent Tb3+, and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Tb3+, and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.6084/m9.figshare.13682818
title: TF_gene_homer.csv

description: data
DOI: 10.6084/m9.figshare.13682818.v2
title: TF_gene_homer.csv

description: data