cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1690885
title: Materials Data on Ba2HoPaO6 by Materials Project

description: Ba2PaHoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PaO6 octahedra, and faces with four equivalent HoO6 octahedra. All Ba–O bond lengths are 3.13 Å. Pa5+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent HoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.18 Å. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent PaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–O bond lengths are 2.24 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pa5+, and one Ho3+ atom.
DOI: 10.17188/1690888
title: Materials Data on FePH5CO8 by Materials Project

description: (FeCPH2O6)2H2(H2O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four dihydrogen molecules, eight water molecules, and one FeCPH2O6 framework. In the FeCPH2O6 framework, Fe2+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with two equivalent PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.44 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO5 square pyramids and an edgeedge with one FeO5 square pyramid. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+, one P5+, and one H1+ atom.
DOI: 10.17188/1690889
title: Materials Data on K2CoP4(HO2)8 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: 10.17188/1690890
title: Materials Data on Ho5In3 by Materials Project

description: Ho5In3 crystallizes in the hexagonal P6_3/mcm 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 six equivalent In atoms. All Ho–In bond lengths are 3.24 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to five equivalent In atoms. There are a spread of Ho–In bond distances ranging from 3.11–3.58 Å. In is bonded in a 9-coordinate geometry to nine Ho atoms.
DOI: 10.17188/1690891
title: Materials Data on NaNiBO3 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: 10.17188/1690892
title: Materials Data on Ba2OsO4 by Materials Project

description: Ba2OsO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are one shorter (2.72 Å) and eight longer (2.84 Å) Ba–O bond lengths. Os4+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.11 Å) Os–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Os4+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Os4+ atom to form OBa5Os octahedra that share corners with seventeen OBa4Os2 octahedra, edges with eight equivalent OBa5Os octahedra, and faces with four equivalent OBa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.
DOI: 10.17188/1690893
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Rutile structured and crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ce–Se bond distances ranging from 2.85–2.90 Å. In the second Ce4+ site, Ce4+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ce–Se bond distances ranging from 2.85–2.90 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal planar geometry to three Ce4+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Ce4+ atoms. In the third Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal planar geometry to three Ce4+ atoms.
DOI: 10.17188/1690894
title: Materials Data on Ge7PbN10 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: 10.17188/1690895
title: Materials Data on YCu6ClO8 by Materials Project

description: (Y(Cu3O4)2)2Cl2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Y(Cu3O4)2 framework. In the Y(Cu3O4)2 framework, Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.33 Å. Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded to one Y3+ and three equivalent Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OYCu3 tetrahedra.
DOI: 10.17188/1690896
title: Materials Data on LiNi4(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: 10.17188/1690897
title: Materials Data on Mn3Co2(PO5)4 by Materials Project

description: Mn3Co2(PO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mn+5.33+ sites. In the first Mn+5.33+ site, Mn+5.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.89–2.19 Å. In the second Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.38 Å. Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.64–2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+5.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Mn+5.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+5.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+5.33+ and one Co2+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+5.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.15468/nzr5fq
title: Hyptidendron pulcherrimum Antar & Harley, sp. nov. (Hyptidinae, Lamiaceae), a new narrowly endemic species from Minas Gerais, Brazil

description: This dataset contains the digitized treatments in Plazi based on the original journal article Antar, Guilherme Medeiros, Harley, Raymond Mervyn, Pastore, José Floriano Barêa, Gonella, Paulo Minatel, Sano, Paulo Takeo (2021): Hyptidendron pulcherrimum Antar & Harley, sp. nov. (Hyptidinae, Lamiaceae), a new narrowly endemic species from Minas Gerais, Brazil. Adansonia (3) 43 (1): 1-8, DOI: 10.5252/adansonia2021v43a1
DOI: 10.17188/1690898
title: Materials Data on LiV6O7F5 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: 10.17188/1690899
title: Materials Data on TbCuPbS3 by Materials Project

description: TbCuPbS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with two equivalent TbS6 octahedra, edges with two equivalent TbS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Tb–S bond distances ranging from 2.73–2.79 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent TbS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.44 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.97–3.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Tb3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tb3+, one Cu1+, and three equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tb3+, one Cu1+, and two equivalent Pb2+ atoms.
DOI: 10.17188/1690902
title: Materials Data on MnAl2P2(HO)18 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: 10.17188/1690903
title: Materials Data on Al4Si2Sn13(SbO14)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: 10.17188/1690904
title: Materials Data on CaCr2O2 by Materials Project

description: CaCr2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca is bonded to six equivalent O atoms to form distorted edge-sharing CaO6 octahedra. There are two shorter (2.47 Å) and four longer (2.56 Å) Ca–O bond lengths. Cr is bonded in a distorted trigonal non-coplanar geometry to three equivalent O atoms. There are one shorter (2.14 Å) and two longer (2.47 Å) Cr–O bond lengths. O is bonded to three equivalent Ca and three equivalent Cr atoms to form a mixture of distorted edge and corner-sharing OCa3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–89°.
DOI: 10.17188/1690907
title: Materials Data on NiH20Se2(NO7)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: 10.17188/1690908
title: Materials Data on PrY by Materials Project

description: YPr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded to six equivalent Pr and six equivalent Y atoms to form PrPr6Y6 cuboctahedra that share corners with eighteen equivalent PrPr6Y6 cuboctahedra, edges with six equivalent PrPr6Y6 cuboctahedra, edges with twelve equivalent YPr6Y6 cuboctahedra, faces with eight equivalent PrPr6Y6 cuboctahedra, and faces with twelve equivalent YPr6Y6 cuboctahedra. All Pr–Pr bond lengths are 3.66 Å. All Pr–Y bond lengths are 3.65 Å. Y is bonded to six equivalent Pr and six equivalent Y atoms to form YPr6Y6 cuboctahedra that share corners with eighteen equivalent YPr6Y6 cuboctahedra, edges with six equivalent YPr6Y6 cuboctahedra, edges with twelve equivalent PrPr6Y6 cuboctahedra, faces with eight equivalent YPr6Y6 cuboctahedra, and faces with twelve equivalent PrPr6Y6 cuboctahedra. All Y–Y bond lengths are 3.66 Å.
DOI: 10.17188/1690909
title: Materials Data on La2NbCrO6 by Materials Project

description: La2NbCrO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.88 Å) La–O bond lengths. Nb3+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. All Nb–O bond lengths are 2.05 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. There are two shorter (2.00 Å) and four longer (2.21 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Nb3+, and one Cr3+ atom. In the second O2- site, O2- is bonded to two equivalent La3+, one Nb3+, and one Cr3+ atom to form a mixture of distorted edge and corner-sharing OLa2NbCr tetrahedra.
DOI: 10.17188/1690911
title: Materials Data on Nb3NiS6 by Materials Project

description: NiNb3S6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent NiS6 octahedra and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Nb–S bond lengths are 2.48 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent NiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.47 Å) and three longer (2.51 Å) Nb–S bond lengths. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Ni–S bond lengths are 2.38 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Ni2+ atom.
DOI: 10.17188/1690912
title: Materials Data on Th(AlAu)2 by Materials Project

description: ThAu2Al2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight Au and eight Al atoms. There are four shorter (3.37 Å) and four longer (3.41 Å) Th–Au bond lengths. There are four shorter (3.36 Å) and four longer (3.44 Å) Th–Al bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Th and four equivalent Al atoms to form distorted AuTh4Al4 tetrahedra that share corners with twelve equivalent AlTh4Au4 tetrahedra, edges with two equivalent AlTh4Au4 tetrahedra, edges with four equivalent AuTh4Al4 tetrahedra, and faces with four equivalent AuTh4Al4 tetrahedra. All Au–Al bond lengths are 2.60 Å. In the second Au site, Au is bonded in a 5-coordinate geometry to four equivalent Th and five Al atoms. There are one shorter (2.51 Å) and four longer (2.59 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Th and four equivalent Au atoms to form AlTh4Au4 tetrahedra that share corners with twelve equivalent AuTh4Al4 tetrahedra, edges with two equivalent AuTh4Al4 tetrahedra, edges with four equivalent AlTh4Au4 tetrahedra, and faces with four equivalent AlTh4Au4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent Th and five Au atoms.
DOI: 10.17188/1690913
title: Materials Data on LiCoO2 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: 10.17188/1690914
title: Materials Data on TmNiP by Materials Project

description: TmNiP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of edge and face-sharing TmNi6P6 cuboctahedra. All Tm–Ni bond lengths are 2.95 Å. All Tm–P bond lengths are 2.89 Å. In the second Tm site, Tm is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of edge and face-sharing TmNi6P6 cuboctahedra. All Tm–Ni bond lengths are 2.88 Å. All Tm–P bond lengths are 2.95 Å. Ni is bonded in a 3-coordinate geometry to six Tm and three equivalent P atoms. All Ni–P bond lengths are 2.23 Å. P is bonded in a 3-coordinate geometry to six Tm and three equivalent Ni atoms.
DOI: 10.17188/1690915
title: Materials Data on Ba(CO2)2 by Materials Project

description: BaC2O4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.90 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom.
DOI: 10.17188/1690916
title: Materials Data on Ba3Fe8Sn3O20 by Materials Project

description: Ba3Fe8Sn3O20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.78 Å) and four longer (2.91 Å) Ba–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three SnO6 octahedra and corners with three equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Fe–O bond distances ranging from 1.80–1.99 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with four FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. There are two inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent FeO4 tetrahedra and edges with four equivalent SnO6 octahedra. There are two shorter (2.08 Å) and four longer (2.10 Å) Sn–O bond lengths. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six FeO4 tetrahedra and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Sn+3.33+ atoms to form a mixture of distorted edge and corner-sharing OBaSn3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and two Sn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Sn+3.33+ atom.