cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1691102
title: Materials Data on Er3Ge13Ru4 by Materials Project

description: Er3Ru4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Ge atoms. All Er–Ru bond lengths are 3.20 Å. There are eight shorter (3.16 Å) and four longer (3.21 Å) Er–Ge bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ge atoms. All Ru–Ge bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Er, two equivalent Ru, and two Ge atoms. There are one shorter (2.70 Å) and one longer (3.09 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1691103
title: Materials Data on Li4Cr2Cu3Sb3O16 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: 10.17188/1691104
title: Materials Data on CuAgAs2H3O8 by Materials Project

description: AgCuAs2H3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded to six O2- atoms to form distorted AgO6 pentagonal pyramids that share corners with six AsO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Ag–O bond distances ranging from 2.51–2.65 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five AsO4 tetrahedra, edges with two equivalent AgO6 pentagonal pyramids, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.49 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent AgO6 pentagonal pyramids and corners with four equivalent CuO5 square pyramids. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent AgO6 pentagonal pyramids and a cornercorner with one CuO5 square pyramid. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.76 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Cu2+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, two equivalent Cu2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one As5+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+, one As5+, and one H1+ atom.
DOI: 10.17188/1691105
title: Materials Data on Na2MgH20(SO9)2 by Materials Project

description: Mg(H2O)6(NaH4SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two magnesium;hexahydrate molecules and one NaH4SO6 sheet oriented in the (0, 0, 1) direction. In the NaH4SO6 sheet, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.60 Å. There are four inequivalent H1+ sites. In the first 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 second 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 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 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom.
DOI: 10.17188/1691106
title: Materials Data on Li3Fe(PO4)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: 10.17188/1691107
title: Materials Data on Li3TiN2 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: 10.17188/1691109
title: Materials Data on Mn3(SO6)2 by Materials Project

description: Mn3(SO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. In the second Mn4+ site, Mn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.68–2.35 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There is two shorter (1.46 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one S6+ atom.
DOI: 10.17188/1691112
title: Materials Data on Sr(FeO2)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: 10.17188/1691113
title: Materials Data on LiSiBiO4 by Materials Project

description: LiSiBiO4 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with two equivalent BiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.90–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with two equivalent BiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.18 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with two equivalent BiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with two equivalent BiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.18–2.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom.
DOI: 10.17188/1691114
title: Materials Data on NdGa3Pt by Materials Project

description: NdPtGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Pt and twelve Ga atoms. All Nd–Pt bond lengths are 3.43 Å. There are eight shorter (3.23 Å) and four longer (3.43 Å) Nd–Ga bond lengths. Pt is bonded to four equivalent Nd and eight Ga atoms to form distorted PtNd4Ga8 cuboctahedra that share corners with four equivalent GaNd4Ga4Pt4 cuboctahedra, corners with twelve equivalent PtNd4Ga8 cuboctahedra, edges with two equivalent GaNd4Ga4Pt4 cuboctahedra, faces with four equivalent PtNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Pt4 cuboctahedra. There are four shorter (2.57 Å) and four longer (2.98 Å) Pt–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent Nd, two equivalent Pt, and three Ga atoms. There are one shorter (2.49 Å) and two longer (2.57 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Nd, four equivalent Pt, and four equivalent Ga atoms to form GaNd4Ga4Pt4 cuboctahedra that share corners with four equivalent PtNd4Ga8 cuboctahedra, corners with twelve equivalent GaNd4Ga4Pt4 cuboctahedra, edges with two equivalent PtNd4Ga8 cuboctahedra, faces with four equivalent PtNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Pt4 cuboctahedra.
DOI: 10.17188/1691116
title: Materials Data on Na4SeS by Materials Project

description: Na4SeS is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form a mixture of corner and edge-sharing NaSe2S2 tetrahedra. Both Na–Se bond lengths are 2.93 Å. Both Na–S bond lengths are 2.89 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms. S2- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms.
DOI: 10.17188/1691117
title: Materials Data on PrAl3Cu by Materials Project

description: PrCuAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All Pr–Cu bond lengths are 3.33 Å. There are four shorter (3.17 Å) and eight longer (3.42 Å) Pr–Al bond lengths. Cu is bonded in a 5-coordinate geometry to four equivalent Pr and five Al atoms. There are one shorter (2.42 Å) and four longer (2.47 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to four equivalent Pr, one Cu, and four equivalent Al atoms. All Al–Al bond lengths are 2.72 Å. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four equivalent Pr, two equivalent Cu, and two equivalent Al atoms.
DOI: 10.17188/1691118
title: Materials Data on Ca2Ni10H by Materials Project

description: Ca2Ni10H crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.88–3.20 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.88–3.17 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to three equivalent Ca, three equivalent Ni, and one H atom. All Ni–Ni bond lengths are 2.39 Å. The Ni–H bond length is 1.60 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are three shorter (2.43 Å) and three longer (2.46 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a single-bond geometry to four Ca, three Ni, and one H atom. There are one shorter (2.40 Å) and one longer (2.46 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.58 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. All Ni–Ni bond lengths are 2.43 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. All Ni–Ni bond lengths are 2.40 Å. In the sixth Ni site, Ni is bonded to four Ca and eight Ni atoms to form NiCa4Ni8 cuboctahedra that share corners with four equivalent NiCa4Ni8 cuboctahedra, a cornercorner with one HNi4 tetrahedra, edges with two equivalent NiCa4Ni8 cuboctahedra, and faces with eight equivalent NiCa4Ni8 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.51 Å) Ni–Ni bond lengths. H is bonded to four Ni atoms to form HNi4 tetrahedra that share corners with three equivalent NiCa4Ni8 cuboctahedra.
DOI: 10.17188/1691119
title: Materials Data on Na2Mo2O7 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: 10.17188/1691120
title: Materials Data on ZnGaPd2 by Materials Project

description: Pd2ZnGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2ZnGa ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to one Zn and one Ga atom. The Pd–Zn bond length is 2.48 Å. The Pd–Ga bond length is 2.33 Å. Zn is bonded in a linear geometry to two equivalent Pd atoms. Ga is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1691122
title: Materials Data on Ce4CdIr by Materials Project

description: Ce4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Ce–Ir bond lengths are 2.89 Å. All Ce–Cd bond lengths are 3.47 Å. In the second Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Ce–Ir bond lengths are 2.84 Å. Both Ce–Cd bond lengths are 3.49 Å. In the third Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Ce–Ir bond lengths are 3.52 Å. Both Ce–Cd bond lengths are 3.34 Å. Ir is bonded in a 6-coordinate geometry to nine Ce atoms. Cd is bonded to nine Ce and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdCe9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.09 Å.
DOI: 10.17188/1691123
title: Materials Data on Sm2Co18Si4C3 by Materials Project

description: Sm2Co18Si4C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm3+ is bonded in a T-shaped geometry to three C4- atoms. There are two shorter (2.60 Å) and one longer (2.63 Å) Sm–C bond lengths. There are five inequivalent Co+1.22+ sites. In the first Co+1.22+ site, Co+1.22+ is bonded in a single-bond geometry to two Si4- and one C4- atom. There are one shorter (2.35 Å) and one longer (2.38 Å) Co–Si bond lengths. The Co–C bond length is 1.83 Å. In the second Co+1.22+ site, Co+1.22+ is bonded in a single-bond geometry to two Si4- and one C4- atom. There are one shorter (2.36 Å) and one longer (2.37 Å) Co–Si bond lengths. The Co–C bond length is 1.83 Å. In the third Co+1.22+ site, Co+1.22+ is bonded in a water-like geometry to two Si4- atoms. There are one shorter (2.37 Å) and one longer (2.42 Å) Co–Si bond lengths. In the fourth Co+1.22+ site, Co+1.22+ is bonded in a single-bond geometry to two Si4- and one C4- atom. There are one shorter (2.34 Å) and one longer (2.41 Å) Co–Si bond lengths. The Co–C bond length is 1.83 Å. In the fifth Co+1.22+ site, Co+1.22+ is bonded to four Si4- atoms to form distorted corner-sharing CoSi4 trigonal pyramids. There are a spread of Co–Si bond distances ranging from 2.58–2.62 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 12-coordinate geometry to ten Co+1.22+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Co+1.22+ atoms. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Co+1.22+ atoms. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to two equivalent Sm3+ and four Co+1.22+ atoms to form corner-sharing CSm2Co4 octahedra. The corner-sharing octahedra tilt angles range from 37–86°. In the second C4- site, C4- is bonded to two equivalent Sm3+ and four equivalent Co+1.22+ atoms to form corner-sharing CSm2Co4 octahedra. The corner-sharing octahedral tilt angles are 86°.
DOI: 10.17188/1691124
title: Materials Data on Ti(FeO2)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: 10.17188/1691126
title: Materials Data on BaYCo4O7 by Materials Project

description: YBaCo4O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.33 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with twelve CoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.26–2.32 Å. There are four inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Co–O bond distances ranging from 1.96–2.02 Å. In the second Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Co–O bond distances ranging from 1.95–2.01 Å. In the third Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the fourth Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, one Y3+, and two Co+2.25+ atoms to form distorted corner-sharing OBaYCo2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Co+2.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Co+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two Co+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two Co+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two Co+2.25+ atoms. In the seventh O2- site, O2- is bonded to four Co+2.25+ atoms to form corner-sharing OCo4 tetrahedra.
DOI: 10.17188/1691127
title: Materials Data on EuTiO3 by Materials Project

description: EuTiO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Eu2+ is bonded to twelve O2- atoms to form distorted EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.59–2.99 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Eu2+ and two equivalent Ti4+ atoms.