cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751805
title: Materials Data on GaN 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: 10.17188/1751806
title: Materials Data on Li2V3O6 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: 10.17188/1751807
title: Materials Data on Cs3Cr2Cl9 by Materials Project

description: Cs3Cr2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent CrCl6 octahedra. There are six shorter (3.69 Å) and six longer (3.73 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent CrCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent CrCl6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cs–Cl bond distances ranging from 3.68–4.09 Å. Cr3+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one CrCl6 octahedra. There are three shorter (2.29 Å) and three longer (2.45 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Cr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Cr3+ atom.
DOI: 10.17188/1751808
title: Materials Data on Y2AlCd by Materials Project

description: Y2CdAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2CdAl ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Cd and one Al atom. The Y–Cd bond length is 3.23 Å. The Y–Al bond length is 2.90 Å. Cd is bonded in a linear geometry to two equivalent Y atoms. Al is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1751809
title: Materials Data on LiSiAg2 by Materials Project

description: LiAg2Si crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiAg2Si ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to two equivalent Ag+1.50+ atoms. Both Li–Ag bond lengths are 2.69 Å. Ag+1.50+ is bonded in a linear geometry to one Li1+ and one Si4- atom. The Ag–Si bond length is 2.41 Å. Si4- is bonded in a linear geometry to two equivalent Ag+1.50+ atoms.
DOI: 10.17188/1751810
title: Materials Data on Ba2SrY2Cu2PtO10 by Materials Project

description: Ba2SrY2PtCu2O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.51–3.26 Å. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.63 Å) and four longer (2.68 Å) Sr–O bond lengths. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share edges with two equivalent YO7 pentagonal bipyramids and a faceface with one PtO6 octahedra. There are a spread of Y–O bond distances ranging from 2.27–2.51 Å. Pt6+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with two equivalent YO7 pentagonal bipyramids. There are two shorter (2.04 Å) and four longer (2.06 Å) Pt–O bond lengths. Cu1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, one Sr2+, one Y3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted edge, face, and corner-sharing OBa2SrYCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–72°. In the second O2- site, O2- is bonded to three equivalent Ba2+, one Y3+, one Pt6+, and one Cu1+ atom to form distorted OBa3YCuPt octahedra that share corners with eleven OBa2SrYCuPt octahedra, edges with two equivalent OBa3YCuPt octahedra, and faces with four equivalent OBa2SrYCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, two equivalent Y3+, and one Cu1+ atom.
DOI: 10.17188/1751811
title: Materials Data on SmFe2Co2B by Materials Project

description: SmCo2Fe2B crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to ten Fe and eight Co atoms. There are six shorter (2.96 Å) and four longer (3.25 Å) Sm–Fe bond lengths. There are two shorter (3.23 Å) and six longer (3.24 Å) Sm–Co bond lengths. In the second Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Fe, eight Co, and six equivalent B atoms. All Sm–Fe bond lengths are 2.98 Å. There are a spread of Sm–Co bond distances ranging from 2.91–2.97 Å. There are four shorter (2.95 Å) and two longer (2.99 Å) Sm–B bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted L-shaped geometry to four Sm, two equivalent Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.49 Å. Both Fe–B bond lengths are 2.10 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Sm, two equivalent Fe, and four Co atoms. There are a spread of Fe–Co bond distances ranging from 2.46–2.50 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to four Sm, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to four Sm, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.06 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to four Sm, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.09 Å. B is bonded in a 6-coordinate geometry to three equivalent Sm, two equivalent Fe, and four Co atoms.
DOI: 10.17188/1751812
title: Materials Data on CoN6(ClO)2 by Materials Project

description: CoNCl2(N2)2NO2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydroxylamine, n-hydroxy- molecules; eight nitrogen molecules; and four CoNCl2 clusters. In each CoNCl2 cluster, Co2+ is bonded in a trigonal planar geometry to one N+0.67+ and two equivalent Cl1- atoms. The Co–N bond length is 1.77 Å. Both Co–Cl bond lengths are 2.10 Å. N+0.67+ is bonded in a distorted single-bond geometry to one Co2+ atom. Cl1- is bonded in a single-bond geometry to one Co2+ atom.
DOI: 10.17188/1751813
title: Materials Data on TaZn3 by Materials Project

description: TaZn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ta is bonded to twelve equivalent Zn atoms to form TaZn12 cuboctahedra that share corners with twelve equivalent TaZn12 cuboctahedra, edges with twenty-four equivalent ZnTa4Zn8 cuboctahedra, faces with six equivalent TaZn12 cuboctahedra, and faces with twelve equivalent ZnTa4Zn8 cuboctahedra. All Ta–Zn bond lengths are 2.78 Å. Zn is bonded to four equivalent Ta and eight equivalent Zn atoms to form ZnTa4Zn8 cuboctahedra that share corners with twelve equivalent ZnTa4Zn8 cuboctahedra, edges with eight equivalent TaZn12 cuboctahedra, edges with sixteen equivalent ZnTa4Zn8 cuboctahedra, faces with four equivalent TaZn12 cuboctahedra, and faces with fourteen equivalent ZnTa4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.78 Å.
DOI: 10.17188/1751815
title: Materials Data on Ba2Sm3Si3SeO12 by Materials Project

description: Ba2Sm3Si3SeO12 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.95 Å. Sm3+ is bonded in a 6-coordinate geometry to two equivalent Se1- and six O2- atoms. Both Sm–Se bond lengths are 3.22 Å. There are a spread of Sm–O bond distances ranging from 2.24–2.59 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SeSm6O6 cuboctahedra. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. Se1- is bonded to six equivalent Sm3+ and six equivalent O2- atoms to form SeSm6O6 cuboctahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent SeSm6O6 cuboctahedra. All Se–O bond lengths are 3.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sm3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Sm3+, one Si4+, and one Se1- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Sm3+, and one Si4+ atom.
DOI: 10.17188/1751816
title: Materials Data on YIn5Co by Materials Project

description: YCoIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y is bonded to twelve In atoms to form YIn12 cuboctahedra that share corners with four equivalent YIn12 cuboctahedra, faces with four equivalent YIn12 cuboctahedra, and faces with four equivalent InY4In8 cuboctahedra. There are four shorter (3.19 Å) and eight longer (3.20 Å) Y–In bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Co–In bond lengths are 2.67 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Y and eight equivalent In atoms to form distorted InY4In8 cuboctahedra that share corners with four equivalent InY4In8 cuboctahedra, faces with four equivalent YIn12 cuboctahedra, and faces with four equivalent InY4In8 cuboctahedra. All In–In bond lengths are 3.20 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven In atoms. There are one shorter (2.86 Å) and four longer (3.19 Å) In–In bond lengths.
DOI: 10.17188/1751819
title: Materials Data on Er4Ge6Os7 by Materials Project

description: Er4Os7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded to six equivalent Os and six equivalent Ge atoms to form ErGe6Os6 cuboctahedra that share corners with twelve equivalent ErGe6Os6 cuboctahedra, faces with six equivalent ErGe6Os6 cuboctahedra, and faces with two equivalent OsGe6 octahedra. All Er–Os bond lengths are 2.95 Å. All Er–Ge bond lengths are 2.99 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded to six equivalent Ge atoms to form OsGe6 octahedra that share faces with eight equivalent ErGe6Os6 cuboctahedra. All Os–Ge bond lengths are 2.58 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Er and four equivalent Ge atoms. All Os–Ge bond lengths are 2.62 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Er and five Os atoms.
DOI: 10.17188/1751820
title: Materials Data on Nd3GaNiSe7 by Materials Project

description: Nd3NiGaSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.94–3.22 Å. Ni2+ is bonded to six equivalent Se2- atoms to form face-sharing NiSe6 octahedra. There are three shorter (2.55 Å) and three longer (2.69 Å) Ni–Se bond lengths. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.40 Å) and three longer (2.43 Å) Ga–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded to three equivalent Nd3+ and one Ga3+ atom to form distorted corner-sharing SeNd3Ga tetrahedra. In the third Se2- site, Se2- is bonded to three equivalent Nd3+ and two equivalent Ni2+ atoms to form distorted SeNd3Ni2 square pyramids that share corners with two equivalent SeNd3Ni2 square pyramids, corners with three equivalent SeNd3Ga tetrahedra, edges with four equivalent SeNd3Ni2 square pyramids, and faces with two equivalent SeNd3Ni2 square pyramids.
DOI: 10.17188/1751821
title: Materials Data on MgO 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: 10.17188/1751822
title: Materials Data on Li4Ti3V3(TeO8)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: 10.17188/1751823
title: Materials Data on Co3(AsO4)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: 10.17188/1751824
title: Materials Data on Tm(Mo3S4)2 by Materials Project

description: TmMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tm3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.67 Å) and six longer (2.98 Å) Tm–S bond lengths. Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Tm3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Tm3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.17188/1751825
title: Materials Data on SrPb3S4 by Materials Project

description: SrPb3S4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent S2- atoms to form SrS6 octahedra that share corners with six equivalent PbS6 octahedra, edges with six equivalent SrS6 octahedra, and edges with six equivalent PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 3.01 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with three equivalent SrS6 octahedra, corners with three equivalent PbS6 octahedra, edges with three equivalent SrS6 octahedra, and edges with nine PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.02 Å) and three longer (3.03 Å) Pb–S bond lengths. In the second Pb2+ site, Pb2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–S bond lengths are 3.02 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to three equivalent Sr2+ and three equivalent Pb2+ atoms to form a mixture of edge and corner-sharing SSr3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1751826
title: Materials Data on Pm3Sm by Materials Project

description: SmPm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve Pm atoms to form SmPm12 cuboctahedra that share corners with four equivalent SmPm12 cuboctahedra, corners with eight equivalent PmPm8Sm4 cuboctahedra, edges with eight equivalent SmPm12 cuboctahedra, edges with sixteen equivalent PmPm8Sm4 cuboctahedra, faces with four equivalent SmPm12 cuboctahedra, and faces with fourteen PmPm8Sm4 cuboctahedra. All Sm–Pm bond lengths are 3.65 Å. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent Sm and eight Pm atoms to form PmPm8Sm4 cuboctahedra that share corners with twelve equivalent PmPm8Sm4 cuboctahedra, edges with eight equivalent SmPm12 cuboctahedra, edges with sixteen PmPm8Sm4 cuboctahedra, faces with four equivalent SmPm12 cuboctahedra, and faces with fourteen PmPm8Sm4 cuboctahedra. All Pm–Pm bond lengths are 3.65 Å. In the second Pm site, Pm is bonded to four equivalent Sm and eight equivalent Pm atoms to form PmPm8Sm4 cuboctahedra that share corners with four equivalent PmPm8Sm4 cuboctahedra, corners with eight equivalent SmPm12 cuboctahedra, edges with twenty-four PmPm8Sm4 cuboctahedra, faces with six equivalent SmPm12 cuboctahedra, and faces with twelve PmPm8Sm4 cuboctahedra.
DOI: 10.17188/1751827
title: Materials Data on TiZn(SiO3)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: 10.17188/1751828
title: Materials Data on Dy2Fe17N3 by Materials Project

description: Dy2Fe17N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.10 Å) and three longer (3.32 Å) Dy–Fe bond lengths. All Dy–N bond lengths are 2.48 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with four equivalent FeDy2Fe10 cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, faces with four equivalent FeDy2Fe10 cuboctahedra, and faces with four equivalent NDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. Both Fe–Fe bond lengths are 2.71 Å. The Fe–N bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–Fe bond length is 2.65 Å. The Fe–N bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. The Fe–Fe bond length is 2.39 Å. N is bonded to two equivalent Dy and four Fe atoms to form NDy2Fe4 octahedra that share corners with two equivalent FeDy2Fe10 cuboctahedra, corners with four equivalent NDy2Fe4 octahedra, and faces with four equivalent FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1751829
title: Materials Data on Ba6Sm3Al(Cu2O5)4 by Materials Project

description: Ba6Sm3Al(Cu2O5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.04 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 2.75–3.01 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 2.75–3.01 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.45–2.49 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.45–2.48 Å. There are four inequivalent Cu2+ sites. In the first 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 1.94–2.51 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 1.93–2.52 Å. In the third 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 1.94–2.50 Å. In the fourth Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.85 Å) and one longer (1.92 Å) Cu–O bond length. Al3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.86 Å) Al–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Cu2+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Cu2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Sm3+, and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Sm3+, and two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Sm3+, and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu2+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu2+ atoms.