cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745943
title: Materials Data on Ti2CoNi by Materials Project

description: TiNi(TiCo) crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a 2-coordinate geometry to four equivalent Ti, four Co, and two equivalent Ni atoms. All Ti–Ti bond lengths are 2.84 Å. There are two shorter (2.70 Å) and two longer (2.71 Å) Ti–Co bond lengths. Both Ti–Ni bond lengths are 2.56 Å. In the second Ti site, Ti is bonded in a 2-coordinate geometry to four equivalent Ti, two equivalent Co, and four Ni atoms. All Ti–Ti bond lengths are 2.86 Å. Both Ti–Co bond lengths are 2.73 Å. There are two shorter (2.55 Å) and two longer (2.68 Å) Ti–Ni bond lengths. In the third Ti site, Ti is bonded in a 2-coordinate geometry to two equivalent Ti, three Co, and three Ni atoms. There are one shorter (2.83 Å) and one longer (2.85 Å) Ti–Ti bond lengths. There are a spread of Ti–Co bond distances ranging from 2.69–2.73 Å. There are a spread of Ti–Ni bond distances ranging from 2.55–2.70 Å. In the fourth Ti site, Ti is bonded in a 2-coordinate geometry to four equivalent Ti, two equivalent Co, and four Ni atoms. All Ti–Ti bond lengths are 3.05 Å. Both Ti–Co bond lengths are 2.75 Å. There are two shorter (2.57 Å) and two longer (2.71 Å) Ti–Ni bond lengths. In the fifth Ti site, Ti is bonded in a 2-coordinate geometry to four equivalent Ti, four Co, and two equivalent Ni atoms. All Ti–Ti bond lengths are 3.02 Å. There are two shorter (2.55 Å) and two longer (2.73 Å) Ti–Co bond lengths. Both Ti–Ni bond lengths are 2.72 Å. In the sixth Ti site, Ti is bonded in a 2-coordinate geometry to eight Ti, three Co, and three Ni atoms. There are one shorter (3.01 Å) and one longer (3.06 Å) Ti–Ti bond lengths. There are a spread of Ti–Co bond distances ranging from 2.53–2.76 Å. There are one shorter (2.59 Å) and two longer (2.72 Å) Ti–Ni bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Ti, one Co, and five Ni atoms to form face-sharing CoTi6CoNi5 cuboctahedra. The Co–Co bond length is 2.37 Å. There are two shorter (2.37 Å) and three longer (2.39 Å) Co–Ni bond lengths. In the second Co site, Co is bonded to six Ti, two equivalent Co, and four Ni atoms to form face-sharing CoTi6Co2Ni4 cuboctahedra. Both Co–Co bond lengths are 2.38 Å. There are two shorter (2.38 Å) and two longer (2.39 Å) Co–Ni bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to six Ti, four Co, and two equivalent Ni atoms. The Co–Co bond length is 2.67 Å. Both Co–Ni bond lengths are 2.65 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six Ti, five Co, and one Ni atom. The Ni–Ni bond length is 2.63 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six Ti, three Co, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.67 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Ti, three Co, and three Ni atoms. The Ni–Ni bond length is 2.65 Å.
DOI: 10.17188/1745944
title: Materials Data on Sr2Li2NiO4 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: 10.17188/1745945
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ce4+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing CeSe7 pentagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.88–2.99 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded to four equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 tetrahedra.
DOI: 10.6084/m9.figshare.1189258
title: C2 carbonate

description: Micro-CT image of C2 carbonate rock and extracted networks (Dong and Blunt, 2009, DOI: http://dx.doi.org/10.1103/PhysRevE.80.036307) The image can be visualised by opening the Nrrd header file C2.nhdr in visualization software such as Paraview or ImageJ (http://fiji.sc/Fiji), You can also open the C2.nhdr file in a text editor to see the image and voxel sizes. See the link provided for further information.
DOI: 10.17188/1745947
title: Materials Data on Li4MnCo3O8 by Materials Project

description: Li4MnCo3O8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.12–2.20 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are four shorter (1.98 Å) and two longer (2.21 Å) Mn–O bond lengths. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Co–O bond distances ranging from 2.00–2.09 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (2.02 Å) and two longer (2.08 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1745948
title: Materials Data on NaAg2Pd by Materials Project

description: NaPdAg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaPdAg2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Ag atoms. Both Na–Ag bond lengths are 2.85 Å. Pd is bonded in a linear geometry to two equivalent Ag atoms. Both Pd–Ag bond lengths are 2.63 Å. Ag is bonded in a linear geometry to one Na and one Pd atom.
DOI: 10.17188/1745949
title: Materials Data on LiNi(PO3)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: 10.17188/1745950
title: Materials Data on CsMgAs(H3O2)2 by Materials Project

description: CsMgAs(H3O2)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent H1+ and four equivalent O2- atoms to form distorted CsH6O4 tetrahedra that share corners with six equivalent MgH6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–H bond lengths are 3.13 Å. All Cs–O bond lengths are 2.74 Å. Mg2+ is bonded to six equivalent H1+ atoms to form MgH6 octahedra that share corners with six equivalent CsH6O4 tetrahedra. All Mg–H bond lengths are 2.02 Å. As1- is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CsH6O4 tetrahedra. All As–O bond lengths are 1.72 Å. H1+ is bonded in a single-bond geometry to one Cs1+ and one Mg2+ atom. O2- is bonded in a distorted linear geometry to one Cs1+ and one As1- atom.
DOI: 10.17188/1745951
title: Materials Data on H18WC6 by Materials Project

description: WC6H18 is Ammonia-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of eight hexamethyl tungsten molecules. W6+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of W–C bond distances ranging from 2.13–2.21 Å. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to one W6+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to one W6+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded in a trigonal non-coplanar geometry to one W6+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded in a trigonal non-coplanar geometry to one W6+ and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fifth C4- site, C4- is bonded in a trigonal non-coplanar geometry to one W6+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded in a trigonal non-coplanar geometry to one W6+ and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.
DOI: 10.17188/1745952
title: Materials Data on Sr3CaIr2O9 by Materials Project

description: Sr3CaIr2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.88 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.90 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are four shorter (2.26 Å) and two longer (2.27 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Ca–O bond distances ranging from 2.24–2.28 Å. There are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent CaO6 octahedra and corners with three equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ir–O bond distances ranging from 1.94–2.06 Å. In the second Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent CaO6 octahedra and corners with three equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Ir–O bond distances ranging from 1.94–2.07 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Ir5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ir5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ir5+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Ir5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ca2+, and one Ir5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ir5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ca2+, and one Ir5+ atom.
DOI: 10.17188/1745953
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1745954
title: Materials Data on Lu2(WO4)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: 10.6084/m9.figshare.1189257
title: C1 Carbonate

description: Micro-CT image of C1 carbonate rock and extracted networks (Dong and Blunt, 2009, DOI: http://dx.doi.org/10.1103/PhysRevE.80.036307) The image can be visualised by opening the Nrrd header file C1.nhdr in visualization software such as Paraview or ImageJ (http://fiji.sc/Fiji), You can also open the C1.nhdr file in a text editor to see the image and voxel sizes. See the link provided for further information.
DOI: 10.17188/1745955
title: Materials Data on Y2(MoO4)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: 10.17188/1745956
title: Materials Data on Ba3(FeN2)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: 10.17188/1745958
title: Materials Data on Li2VO3 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: 10.17188/1745959
title: Materials Data on NiRu5C17O16 by Materials Project

description: (Ru)5NiCOC(CO)15 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of thirty formaldehyde molecules; two methane molecules; two nickel, hydroxymethyl- molecules; and ten ruthenium molecules.
DOI: 10.17188/1745960
title: Materials Data on Tm2PdRh by Materials Project

description: Tm2RhPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Pd atoms. All Tm–Rh bond lengths are 2.97 Å. All Tm–Pd bond lengths are 2.97 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1745962
title: Materials Data on Mg4AlB10 by Materials Project

description: Mg4AlB10 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with six equivalent MgB12 cuboctahedra, edges with six equivalent AlB12 cuboctahedra, a faceface with one AlB12 cuboctahedra, and faces with seven MgB12 cuboctahedra. There are six shorter (2.47 Å) and six longer (2.56 Å) Mg–B bond lengths. In the second Mg site, Mg is bonded to twelve B atoms to form a mixture of face and edge-sharing MgB12 cuboctahedra. There are six shorter (2.47 Å) and six longer (2.49 Å) Mg–B bond lengths. Al is bonded to twelve equivalent B atoms to form AlB12 cuboctahedra that share edges with twelve equivalent MgB12 cuboctahedra, faces with two equivalent MgB12 cuboctahedra, and faces with six equivalent AlB12 cuboctahedra. All Al–B bond lengths are 2.38 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three equivalent Mg, three equivalent Al, and three equivalent B atoms. All B–B bond lengths are 1.77 Å. In the second B site, B is bonded in a 9-coordinate geometry to six Mg and three equivalent B atoms. All B–B bond lengths are 1.77 Å. In the third B site, B is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent B atoms. All B–B bond lengths are 1.77 Å.
DOI: 10.17188/1745963
title: Materials Data on K6Al4Si6BH4ClO24 by Materials Project

description: K6Al4BSi6H4O24Cl crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.14 Å. The K–Cl bond length is 3.28 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+, six O2-, and one Cl1- atom. The K–H bond length is 2.85 Å. There are a spread of K–O bond distances ranging from 2.78–3.19 Å. The K–Cl bond length is 3.15 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. B3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All B–O bond lengths are 1.49 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 a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one B3+, and one H1+ atom. Cl1- is bonded in a distorted octahedral geometry to six K1+ atoms.
DOI: 10.17188/1745965
title: Materials Data on LaC4NO11 by Materials Project

description: LaC3O8CO2NO crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two carbon dioxide molecules; two nitroxyl molecules; and one LaC3O8 ribbon oriented in the (0, 0, 1) direction. In the LaC3O8 ribbon, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.28–3.02 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.19 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one La3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one La3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one O2- atom.