cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739058
title: Materials Data on Rb3Bi2I9 by Materials Project

description: Rb3Bi2I9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Rb–I bond distances ranging from 4.17–4.41 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 4.10–4.37 Å. Bi3+ is bonded to six I1- atoms to form face-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.98–3.25 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Bi3+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Bi3+ atom. In the third I1- site, I1- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent Bi3+ atoms. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to three Rb1+ and one Bi3+ atom.
DOI: 10.17188/1739059
title: Materials Data on Ca3Nd by Materials Project

description: Ca3Nd is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Nd atoms. All Ca–Ca bond lengths are 3.70 Å. All Ca–Nd bond lengths are 3.70 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight equivalent Ca and six equivalent Nd atoms. All Ca–Nd bond lengths are 4.27 Å. Nd is bonded in a distorted body-centered cubic geometry to fourteen Ca atoms.
DOI: 10.17188/1739060
title: Materials Data on KNiN 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: 10.17188/1739062
title: Materials Data on MnFe3P2 by Materials Project

description: MnFe3P2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to six Fe and five P atoms. There are two shorter (2.62 Å) and four longer (2.70 Å) Mn–Fe bond lengths. There are a spread of Mn–P bond distances ranging from 2.44–2.48 Å. In the second Mn site, Mn is bonded in a 5-coordinate geometry to six Fe and five P atoms. There are a spread of Mn–Fe bond distances ranging from 2.61–2.72 Å. There are one shorter (2.45 Å) and four longer (2.46 Å) Mn–P bond lengths. In the third Mn site, Mn is bonded in a 5-coordinate geometry to six Fe and five P atoms. There are a spread of Mn–Fe bond distances ranging from 2.62–2.73 Å. There are three shorter (2.46 Å) and two longer (2.48 Å) Mn–P bond lengths. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.38 Å) and four longer (2.46 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.41–2.47 Å. In the third Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.35–2.46 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to four Mn and four P atoms. There are three shorter (2.24 Å) and one longer (2.25 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Mn and four P atoms. There are two shorter (2.23 Å) and two longer (2.24 Å) Fe–P bond lengths. In the sixth Fe site, Fe is bonded in a 4-coordinate geometry to four Mn and four P atoms. There are a spread of Fe–P bond distances ranging from 2.24–2.27 Å. In the seventh Fe site, Fe is bonded to two equivalent Mn and four P atoms to form distorted edge-sharing FeMn2P4 tetrahedra. There are one shorter (2.22 Å) and three longer (2.24 Å) Fe–P bond lengths. In the eighth Fe site, Fe is bonded in a 4-coordinate geometry to four Mn and four P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.31 Å. In the ninth Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Mn and four P atoms. There are a spread of Fe–P bond distances ranging from 2.23–2.27 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Mn and five Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Mn and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Mn and five Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Mn and seven Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two Mn and seven Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to one Mn and eight Fe atoms.
DOI: 10.17188/1739063
title: Materials Data on Li7Mn5O12 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: 10.5281/zenodo.4498556
title: Bodipy on livers (different diets)

description: Bodipy stainings on liver macrophages from mice under different diets.
DOI: 10.17188/1739064
title: Materials Data on Ti3V2Si3 by Materials Project

description: Ti3V2Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ti+2.67+ is bonded to five equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing TiSi5 trigonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.56–2.72 Å. V2+ is bonded in a 8-coordinate geometry to two equivalent V2+ and six equivalent Si4- atoms. Both V–V bond lengths are 2.47 Å. All V–Si bond lengths are 2.56 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ti+2.67+ and four equivalent V2+ atoms.
DOI: 10.5281/zenodo.4498555
title: Bodipy on livers (different diets)

description: Bodipy stainings on liver macrophages from mice under different diets.
DOI: 10.17188/1739065
title: Materials Data on Li3Cr2(PO4)3 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: 10.17188/1739066
title: Materials Data on Co(RhO3)2 by Materials Project

description: Co(RhO3)2 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Co(RhO3)2 sheet oriented in the (0, 0, 1) direction. Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share edges with three equivalent RhO6 octahedra and edges with three equivalent CoO6 octahedra. All Rh–O bond lengths are 2.01 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with six equivalent RhO6 octahedra. All Co–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rh4+ and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rh4+ and one Co4+ atom.
DOI: 10.17188/1739067
title: Materials Data on K2MoO8 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: 10.17188/1739068
title: Materials Data on K2NdAuCl6 by Materials Project

description: K2NdAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent NdCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All K–Cl bond lengths are 3.86 Å. Nd3+ is bonded to six equivalent Cl1- atoms to form NdCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Cl bond lengths are 2.72 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent NdCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.74 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Nd3+, and one Au1+ atom.
DOI: 10.17188/1739069
title: Materials Data on TiBi(PO4)3 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: 10.17188/1739070
title: Materials Data on Hf3Ti2Ga3 by Materials Project

description: Hf3Ti2Ga3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to five equivalent Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.75–3.00 Å. Ti is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Ti–Ga bond lengths are 2.77 Å. Ga is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Ti atoms.
DOI: 10.17188/1739071
title: Materials Data on Pr6Mg(GeS7)2 by Materials Project

description: MgPr6(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.62 Å) and three longer (2.64 Å) Mg–S bond lengths. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.28 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.16 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.19 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Pr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Pr3+ atoms. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom.
DOI: 10.17188/1739072
title: Materials Data on Fe2O3 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: 10.17188/1739073
title: Materials Data on BaGaGe by Materials Project

description: Ba(GaGe) crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to six equivalent Ga and six equivalent Ge atoms to form a mixture of distorted edge and face-sharing BaGa6Ge6 cuboctahedra. All Ba–Ga bond lengths are 3.75 Å. All Ba–Ge bond lengths are 3.48 Å. In the second Ba site, Ba is bonded to six equivalent Ga and six equivalent Ge atoms to form a mixture of distorted edge and face-sharing BaGa6Ge6 cuboctahedra. All Ba–Ga bond lengths are 3.46 Å. All Ba–Ge bond lengths are 3.74 Å. Ga is bonded in a 3-coordinate geometry to six Ba and three equivalent Ge atoms. All Ga–Ge bond lengths are 2.57 Å. Ge is bonded in a 3-coordinate geometry to six Ba and three equivalent Ga atoms.
DOI: 10.17188/1739075
title: Materials Data on NaCu3 by Materials Project

description: NaCu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent Cu atoms to form a mixture of face and corner-sharing NaCu12 cuboctahedra. All Na–Cu bond lengths are 2.71 Å. Cu is bonded in a distorted square co-planar geometry to four equivalent Na atoms.
DOI: 10.17188/1739076
title: Materials Data on ErCu(WO4)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: 10.17188/1739077
title: Materials Data on Sr3Nb2CuO9 by Materials Project

description: Sr3CuNb2O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.20 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six equivalent NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–3.14 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent CuO6 octahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Nb–O bond distances ranging from 1.91–2.12 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are four shorter (1.97 Å) and two longer (2.43 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Nb5+ atoms to form distorted corner-sharing OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Nb5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1739079
title: Materials Data on CoAgO2 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: 10.17188/1739080
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three CeSe2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded to six equivalent Se2- atoms to form edge-sharing CeSe6 octahedra. All Ce–Se bond lengths are 2.87 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1739081
title: Materials Data on Ni5Sb(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: 10.17188/1739082
title: Materials Data on Li3InN2 by Materials Project

description: Li3InN2 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.07–2.49 Å. In3+ is bonded to four N3- atoms to form corner-sharing InN4 tetrahedra. There are one shorter (2.19 Å) and three longer (2.21 Å) In–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a body-centered cubic geometry to six equivalent Li1+ and two equivalent In3+ atoms. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to six equivalent Li1+ and two equivalent In3+ atoms.
DOI: 10.17188/1739083
title: Materials Data on AlTl2OF5 by Materials Project

description: Tl2AlOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tl2+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Tl–O bond length is 2.82 Å. There are a spread of Tl–F bond distances ranging from 2.71–3.09 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Al–F bond distances ranging from 1.80–1.92 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Tl2+ and two equivalent F1- atoms. Both O–F bond lengths are 2.69 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Tl2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Tl2+, one Al3+, and one O2- atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1739084
title: Materials Data on Bi7Mo2(AsO8)3 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: 10.17188/1739086
title: Materials Data on Nb3Ni3C by Materials Project

description: Nb3Ni3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a 2-coordinate geometry to six Ni and two equivalent C atoms. There are a spread of Nb–Ni bond distances ranging from 2.75–2.87 Å. Both Nb–C bond lengths are 2.17 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Nb and six equivalent Ni atoms to form NiNb6Ni6 cuboctahedra that share edges with six equivalent CNb6 octahedra and faces with six equivalent NiNb6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six equivalent Nb and six Ni atoms. All Ni–Ni bond lengths are 2.59 Å. C is bonded to six equivalent Nb atoms to form CNb6 octahedra that share corners with six equivalent CNb6 octahedra and edges with six equivalent NiNb6Ni6 cuboctahedra. The corner-sharing octahedral tilt angles are 44°.
DOI: 10.17188/1739087
title: Materials Data on TaCr3(CuS4)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: 10.17188/1739089
title: Materials Data on LaCu(MoO4)2 by Materials Project

description: LaCu(MoO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.93 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+, one Mo6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Mo6+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Mo6+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Mo6+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one Mo6+, and one Cu1+ atom.
DOI: 10.17188/1739090
title: Materials Data on Ti2FeNiSb2 by Materials Project

description: Ti2FeNiSb2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to three equivalent Fe, one Ni, and six Sb atoms. All Ti–Fe bond lengths are 2.57 Å. The Ti–Ni bond length is 2.63 Å. There are three shorter (2.90 Å) and three longer (2.98 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to one Fe, three equivalent Ni, and six Sb atoms. The Ti–Fe bond length is 2.42 Å. All Ti–Ni bond lengths are 2.59 Å. There are three shorter (2.95 Å) and three longer (3.03 Å) Ti–Sb bond lengths. Fe is bonded in a body-centered cubic geometry to four Ti and four Sb atoms. There are three shorter (2.54 Å) and one longer (2.57 Å) Fe–Sb bond lengths. Ni is bonded in a body-centered cubic geometry to four Ti and four Sb atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Ni–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to six Ti, one Fe, and three equivalent Ni atoms. In the second Sb site, Sb is bonded in a 10-coordinate geometry to six Ti, three equivalent Fe, and one Ni atom.
DOI: 10.17188/1739091
title: Materials Data on Li2Cr3(SiO3)4 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