cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687447
title: Materials Data on Tb3NiGe2 by Materials Project

description: Tb3NiGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to three equivalent Ni and five Ge atoms. There are one shorter (2.91 Å) and two longer (2.98 Å) Tb–Ni bond lengths. There are a spread of Tb–Ge bond distances ranging from 2.99–3.07 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to one Ni and five Ge atoms. The Tb–Ni bond length is 2.87 Å. There are a spread of Tb–Ge bond distances ranging from 2.98–3.19 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to two equivalent Ni and five Ge atoms. Both Tb–Ni bond lengths are 2.83 Å. There are a spread of Tb–Ge bond distances ranging from 2.98–3.57 Å. Ni is bonded in a 9-coordinate geometry to six Tb and three Ge atoms. There are one shorter (2.51 Å) and two longer (2.52 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Tb and one Ni atom.
DOI: 10.17188/1687448
title: Materials Data on Mn3V8N9 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: 10.17188/1687449
title: Materials Data on Ti2S3 by Materials Project

description: Ti2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of Ti–S bond distances ranging from 2.40–2.50 Å. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the third S2- site, S2- is bonded in a square co-planar geometry to four Ti3+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.
DOI: 10.17188/1687450
title: Materials Data on Zr12Al3Cu2Ni3 by Materials Project

description: Zr12Ni3Cu2Al3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to one Ni, one Cu, and two equivalent Al atoms. The Zr–Ni bond length is 2.46 Å. The Zr–Cu bond length is 2.61 Å. There are one shorter (2.89 Å) and one longer (2.91 Å) Zr–Al bond lengths. Ni is bonded to four equivalent Zr atoms to form NiZr4 tetrahedra that share corners with four equivalent CuZr6 octahedra. The corner-sharing octahedral tilt angles are 62°. Cu is bonded to six equivalent Zr atoms to form distorted CuZr6 octahedra that share corners with six equivalent NiZr4 tetrahedra. Al is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.
DOI: 10.17188/1687451
title: Materials Data on Zn by Materials Project

description: Zn is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form a mixture of corner, edge, and face-sharing ZnZn12 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.91 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to twelve Zn atoms to form a mixture of corner, edge, and face-sharing ZnZn12 cuboctahedra. There are six shorter (2.65 Å) and three longer (2.90 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to twelve Zn atoms to form a mixture of corner, edge, and face-sharing ZnZn12 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.91 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to twelve Zn atoms to form a mixture of corner, edge, and face-sharing ZnZn12 cuboctahedra. There are six shorter (2.65 Å) and three longer (2.90 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to sixteen Zn atoms to form ZnZn16 cuboctahedra that share corners with twenty-five ZnZn12 cuboctahedra, edges with twenty-one ZnZn16 cuboctahedra, and faces with thirty-five ZnZn16 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.65–5.31 Å.
DOI: 10.17188/1687452
title: Materials Data on CaTi6(H2O7)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: 10.17188/1687454
title: Materials Data on RbNa2GaF6 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: 10.17188/1687455
title: Materials Data on SrFe5N4 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: 10.17188/1687456
title: Materials Data on Tb2O3 by Materials Project

description: Tb2O3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.24 Å) and two longer (2.49 Å) Tb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.
DOI: 10.17188/1687457
title: Materials Data on MgBi by Materials Project

description: MgBi is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Bi atoms. All Mg–Bi bond lengths are 3.27 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1687458
title: Materials Data on K3PdF6 by Materials Project

description: K3PdF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to twelve equivalent F atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent PdF6 octahedra. All K–F bond lengths are 3.21 Å. In the second K site, K is bonded to six equivalent F atoms to form KF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.48 Å. Pd is bonded to six equivalent F atoms to form PdF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.05 Å. F is bonded in a distorted linear geometry to five K and one Pd atom.
DOI: 10.17188/1687459
title: Materials Data on Rb(SnAs)3 by Materials Project

description: RbSn3As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Rb–As bond distances ranging from 3.55–3.81 Å. There are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded to four As3- atoms to form corner-sharing SnAs4 tetrahedra. There are a spread of Sn–As bond distances ranging from 2.64–2.70 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.71 Å) and two longer (2.73 Å) Sn–As bond lengths. In the third Sn+2.67+ site, Sn+2.67+ is bonded in a water-like geometry to two equivalent As3- atoms. Both Sn–As bond lengths are 2.77 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Rb1+ and three Sn+2.67+ atoms to form AsRb3Sn3 octahedra that share corners with two equivalent AsRb2Sn3 square pyramids, edges with four equivalent AsRb3Sn3 octahedra, and edges with three equivalent AsRb2Sn3 square pyramids. In the second As3- site, As3- is bonded to two equivalent Rb1+ and three Sn+2.67+ atoms to form AsRb2Sn3 square pyramids that share corners with two equivalent AsRb3Sn3 octahedra, edges with three equivalent AsRb3Sn3 octahedra, and edges with two equivalent AsRb2Sn3 square pyramids. The corner-sharing octahedral tilt angles are 15°. In the third As3- site, As3- is bonded in a rectangular see-saw-like geometry to one Rb1+ and three Sn+2.67+ atoms.
DOI: 10.17188/1687460
title: Materials Data on LiLa2Tl by Materials Project

description: LiLa2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiLa2Tl ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent La atoms. Both Li–La bond lengths are 3.09 Å. La is bonded in a linear geometry to one Li and one Tl atom. The La–Tl bond length is 2.92 Å. Tl is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1687461
title: Materials Data on KBa2Bi2O7 by Materials Project

description: KBa2Bi2O7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.72–3.10 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.15 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.09 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.12–2.19 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Bi–O bond distances ranging from 2.09–2.31 Å. There are five inequivalent O sites. In the first O site, O is bonded to one K, four equivalent Ba, and one Bi atom to form distorted OKBa4Bi octahedra that share corners with seventeen OBa4Bi2 octahedra, edges with eight OKBa4Bi octahedra, and faces with four equivalent OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second O site, O is bonded to four equivalent K, one Ba, and one Bi atom to form distorted OK4BaBi octahedra that share corners with seventeen OBa4Bi2 octahedra, edges with eight OKBa4Bi octahedra, and faces with four equivalent OK2Ba2Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O site, O is bonded to four Ba and two equivalent Bi atoms to form distorted OBa4Bi2 octahedra that share corners with eighteen OKBa4Bi octahedra, edges with three OBa4Bi2 octahedra, and faces with eight OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded to two equivalent K, two equivalent Ba, and two equivalent Bi atoms to form distorted OK2Ba2Bi2 octahedra that share corners with eighteen OKBa4Bi octahedra, edges with three OBa4Bi2 octahedra, and faces with eight OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. In the fifth O site, O is bonded to four equivalent Ba and two Bi atoms to form distorted OBa4Bi2 octahedra that share corners with twenty-two OKBa4Bi octahedra, edges with four equivalent OBa4Bi2 octahedra, and faces with eight OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.
DOI: 10.17188/1687462
title: Materials Data on Ca2GaSn by Materials Project

description: Ca2GaSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to three equivalent Ga and four equivalent Sn atoms. There are one shorter (3.23 Å) and two longer (3.38 Å) Ca–Ga bond lengths. All Ca–Sn bond lengths are 3.27 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ga and three equivalent Sn atoms. All Ca–Ga bond lengths are 3.26 Å. There are one shorter (3.27 Å) and two longer (3.35 Å) Ca–Sn bond lengths. Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Sn atoms. Both Ga–Sn bond lengths are 2.80 Å. Sn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms.
DOI: 10.17188/1687463
title: Materials Data on Fe3Ni3P2 by Materials Project

description: Fe3Ni3P2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.50–2.79 Å. There are one shorter (2.26 Å) and one longer (2.37 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.49–2.80 Å. There are one shorter (2.30 Å) and one longer (2.34 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are two shorter (2.53 Å) and one longer (2.62 Å) Fe–Ni bond lengths. There are a spread of Fe–P bond distances ranging from 2.27–2.32 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to seven Fe, three Ni, and three P atoms. There are one shorter (2.52 Å) and two longer (2.68 Å) Ni–Ni bond lengths. There are a spread of Ni–P bond distances ranging from 2.22–2.36 Å. In the second Ni site, Ni is bonded in a 3-coordinate geometry to six Fe, four Ni, and three P atoms. There are a spread of Ni–Ni bond distances ranging from 2.55–2.68 Å. There are a spread of Ni–P bond distances ranging from 2.21–2.35 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Ni–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms.
DOI: 10.17188/1687464
title: Materials Data on YFeCo by Materials Project

description: YFeCo is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Co atoms. There are two shorter (2.98 Å) and four longer (3.05 Å) Y–Fe bond lengths. There are two shorter (2.98 Å) and four longer (3.01 Å) Y–Co bond lengths. Fe is bonded to six equivalent Y, two equivalent Fe, and four equivalent Co atoms to form FeY6Fe2Co4 cuboctahedra that share corners with eight equivalent CoY6Fe4Co2 cuboctahedra, corners with ten equivalent FeY6Fe2Co4 cuboctahedra, edges with six equivalent FeY6Fe2Co4 cuboctahedra, faces with six equivalent FeY6Fe2Co4 cuboctahedra, and faces with twelve equivalent CoY6Fe4Co2 cuboctahedra. Both Fe–Fe bond lengths are 2.55 Å. All Fe–Co bond lengths are 2.56 Å. Co is bonded to six equivalent Y, four equivalent Fe, and two equivalent Co atoms to form CoY6Fe4Co2 cuboctahedra that share corners with eight equivalent FeY6Fe2Co4 cuboctahedra, corners with ten equivalent CoY6Fe4Co2 cuboctahedra, edges with six equivalent CoY6Fe4Co2 cuboctahedra, faces with six equivalent CoY6Fe4Co2 cuboctahedra, and faces with twelve equivalent FeY6Fe2Co4 cuboctahedra. Both Co–Co bond lengths are 2.62 Å.
DOI: 10.17188/1687465
title: Materials Data on Ti2Be3Ga by Materials Project

description: Be3Ti2Ga crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Be is bonded to four equivalent Be, six equivalent Ti, and two equivalent Ga atoms to form distorted BeTi6Be4Ga2 cuboctahedra that share corners with four equivalent GaTi6Be6 cuboctahedra, corners with fourteen equivalent BeTi6Be4Ga2 cuboctahedra, edges with six equivalent BeTi6Be4Ga2 cuboctahedra, faces with six equivalent GaTi6Be6 cuboctahedra, and faces with twelve equivalent BeTi6Be4Ga2 cuboctahedra. All Be–Be bond lengths are 2.33 Å. There are four shorter (2.74 Å) and two longer (2.77 Å) Be–Ti bond lengths. Both Be–Ga bond lengths are 2.36 Å. Ti is bonded in a 3-coordinate geometry to nine equivalent Be, four equivalent Ti, and three equivalent Ga atoms. There are three shorter (2.86 Å) and one longer (2.90 Å) Ti–Ti bond lengths. All Ti–Ga bond lengths are 2.73 Å. Ga is bonded to six equivalent Be and six equivalent Ti atoms to form GaTi6Be6 cuboctahedra that share corners with six equivalent GaTi6Be6 cuboctahedra, corners with twelve equivalent BeTi6Be4Ga2 cuboctahedra, edges with six equivalent GaTi6Be6 cuboctahedra, and faces with eighteen equivalent BeTi6Be4Ga2 cuboctahedra.
DOI: 10.17188/1687466
title: Materials Data on Li5VCr3O8 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: 10.17188/1687467
title: Materials Data on NiH12(SO7)2 by Materials Project

description: Ni(H2O)6(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two nsvfpfuroxfzjs-uhfffaoysa-n molecules and four sulfuric acid molecules.
DOI: 10.17188/1687468
title: Materials Data on Li2NiP2O7 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: 10.25919/xaea-yg83
title: Parkes observations for project P1058 semester 2020OCTS_03

description: We propose to continue the timing campaign of the new millisecond pulsar, J1431-6328, discovered by the Australian SKA Pathfinder (ASKAP). PSR J1431-6328 has a spin period of 2.77 ms and is in a very wide binary system with an orbital period of 88 days. The relatively low mass of the companion and the long orbital period make this binary system extremely interesting for the understanding of binary evolution. The stable profile and wide orbit of J1431-6328 also makes it a good candidate for pulsar timing arrays and tests of the strong equivalence principle. By the end of this semester, we plan to summarise the timing campaign with a paper and publish the timing solution, wide band polarisation properties of this pulsar and studies of the binary system.
DOI: 10.17188/1687469
title: Materials Data on AlFe3N by Materials Project

description: AlFe3N is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a linear geometry to four equivalent Al and two equivalent N atoms. All Fe–Al bond lengths are 2.63 Å. Both Fe–N bond lengths are 1.86 Å. Al is bonded to twelve equivalent Fe atoms to form AlFe12 cuboctahedra that share corners with twelve equivalent AlFe12 cuboctahedra, faces with six equivalent AlFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra and faces with eight equivalent AlFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1687470
title: Materials Data on Ba3CaLa2Cu6O13 by Materials Project

description: Ba3CaLa2Cu6O13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.12 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.01 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.59 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.64 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.61 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.60 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.40 Å. In the third Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.94 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to two Ba2+, one Ca2+, one La3+, and two equivalent Cu2+ atoms to form distorted edge-sharing OBa2CaLaCu2 octahedra. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one La3+, and two equivalent Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one La3+, and two equivalent Cu2+ atoms. In the seventh O2- site, O2- is bonded to one Ba2+, one Ca2+, two La3+, and two equivalent Cu2+ atoms to form distorted edge-sharing OBaCaLa2Cu2 octahedra. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Ca2+, two La3+, and two equivalent Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Ca2+, two La3+, and two equivalent Cu2+ atoms.