cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699008
title: Materials Data on PrB7IO15 by Materials Project

description: PrB7O15I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.26–2.69 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.51 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr4+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr4+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pr4+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr4+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one O2- and one I5+ atom. The O–O bond length is 1.31 Å. The O–I bond length is 2.19 Å. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr4+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Pr4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr4+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Pr4+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. I5+ is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1699009
title: Materials Data on NdP2H2(WO3)2 by Materials Project

description: NdP2H2(WO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two NdP2H2(WO3)2 sheets oriented in the (0, 0, 1) direction. Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra, edges with two equivalent NdO7 pentagonal bipyramids, and an edgeedge with one PHO3 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.30–2.58 Å. There are two inequivalent W+2.50+ sites. In the first W+2.50+ site, W+2.50+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.26 Å. In the second W+2.50+ site, W+2.50+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.15 Å. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent NdO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P1+ site, P1+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent NdO7 pentagonal bipyramids and an edgeedge with one NdO7 pentagonal bipyramid. The P–H bond length is 1.42 Å. There is one shorter (1.52 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one W+2.50+ and one P1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one P1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one P1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one W+2.50+, and one P1+ atom.
DOI: 10.17188/1699010
title: Materials Data on Sm2CoTe2(SO7)2 by Materials Project

description: Sm2CoTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.60 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.06–2.14 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sm3+, one Co2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+, one Co2+, and one Te4+ atom.
DOI: 10.17188/1699011
title: Materials Data on Al2CuPd by Materials Project

description: PdCuAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pd–Al bond lengths are 2.62 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Cu–Al bond lengths are 2.62 Å. Al is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Cu atoms.
DOI: 10.17188/1699012
title: Materials Data on Ba2Ca2EuTi3(CuO7)2 by Materials Project

description: Ba2Ca2EuTi3(CuO7)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent CaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.77–3.07 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five equivalent CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.80 Å. Eu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.46 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ti–O bond distances ranging from 1.93–1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.93 Å) and four longer (1.96 Å) Ti–O bond length. Cu+2.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.24 Å) Cu–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+, one Ti4+, and one Cu+2.50+ atom to form a mixture of distorted edge and corner-sharing OBa4TiCu octahedra. The corner-sharing octahedral tilt angles are 7°.
DOI: 10.17188/1699013
title: Materials Data on Fe2O3F 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: 10.17188/1699014
title: Materials Data on Ca(BO4)2 by Materials Project

description: Ca(BO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ca(BO4)2 sheet oriented in the (0, 1, 1) direction. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.71 Å. There are two inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.41–1.47 Å. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.46 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one Ca and one B atom. In the fifth O site, O is bonded in a single-bond geometry to one B atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom.
DOI: 10.17188/1699015
title: Materials Data on Li2Ni3P9O28 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: 10.17188/1699016
title: Materials Data on V3GeC by Materials Project

description: V3GeC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a distorted bent 150 degrees geometry to two equivalent Ge and two equivalent C atoms. Both V–Ge bond lengths are 2.57 Å. Both V–C bond lengths are 2.01 Å. In the second V site, V is bonded in a 2-coordinate geometry to three equivalent Ge and two equivalent C atoms. There are two shorter (2.55 Å) and one longer (2.62 Å) V–Ge bond lengths. Both V–C bond lengths are 2.04 Å. Ge is bonded in a 9-coordinate geometry to eight V atoms. C is bonded to six V atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 23°.
DOI: 10.17188/1699018
title: Materials Data on Mo2H12C4N2O15 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: 10.17188/1699019
title: Materials Data on Li2Co3SbO8 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: 10.17188/1699021
title: Materials Data on SrLa3MnO8 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: 10.17188/1699023
title: Materials Data on SrV6O11 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: 10.17188/1699024
title: Materials Data on Zr2SO3 by Materials Project

description: Zr2SO3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Zr4+ is bonded in a body-centered cubic geometry to two equivalent S2- and six O2- atoms. Both Zr–S bond lengths are 2.48 Å. There are four shorter (2.28 Å) and two longer (2.48 Å) Zr–O bond lengths. S2- is bonded in a 10-coordinate geometry to four equivalent Zr4+ and six O2- atoms. There are four shorter (2.73 Å) and two longer (2.76 Å) S–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zr4+ atoms to form OZr4 tetrahedra that share corners with four equivalent OZr4 tetrahedra and edges with four equivalent OZr4S2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ and two equivalent S2- atoms to form distorted OZr4S2 tetrahedra that share corners with six equivalent OZr4S2 tetrahedra and edges with four equivalent OZr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Zr4+ and four equivalent S2- atoms.
DOI: 10.17188/1699025
title: Materials Data on Y2PdRh by Materials Project

description: Y2RhPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Pd atoms. All Y–Rh bond lengths are 3.02 Å. All Y–Pd bond lengths are 3.02 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Y atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1699026
title: Materials Data on Na5SbO5 by Materials Project

description: Na5SbO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO5 square pyramids, corners with three equivalent NaO5 trigonal bipyramids, edges with three equivalent SbO6 octahedra, edges with three equivalent NaO5 square pyramids, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.29–2.45 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent SbO6 octahedra, corners with three equivalent NaO5 square pyramids, corners with two equivalent NaO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, edges with two equivalent NaO5 square pyramids, and edges with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Na–O bond distances ranging from 2.30–2.54 Å. In the third Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.24 Å) and two longer (2.37 Å) Na–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent NaO5 square pyramids, edges with four equivalent NaO5 square pyramids, and edges with six equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–O bond distances ranging from 2.01–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Sb5+ atom to form distorted ONa5Sb octahedra that share corners with four equivalent ONa5Sb octahedra and edges with ten ONa4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the second O2- site, O2- is bonded to five Na1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing ONa5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–28°. In the third O2- site, O2- is bonded to four Na1+ and two equivalent Sb5+ atoms to form ONa4Sb2 octahedra that share corners with six ONa4Sb2 octahedra and edges with ten ONa5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–15°.
DOI: 10.17188/1699027
title: Materials Data on TaInBi2O7 by Materials Project

description: Bi2InTaO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There is two shorter (1.96 Å) and four longer (2.02 Å) Ta–O bond length. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are two shorter (2.18 Å) and four longer (2.23 Å) In–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with six OBi4 tetrahedra and an edgeedge with one OIn2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent In3+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OIn2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, one In3+, and two Bi3+ atoms.
DOI: 10.17188/1699029
title: Materials Data on LiFe2(BO3)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: 10.17188/1699030
title: Materials Data on BaTmCo4O7 by Materials Project

description: BaTmCo4O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.20 Å. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with twelve CoO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.20–2.31 Å. There are four inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent TmO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Co–O bond distances ranging from 1.94–2.00 Å. In the second Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent TmO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Co–O bond distances ranging from 1.94–2.00 Å. In the third Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent TmO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Co–O bond distances ranging from 1.94–1.99 Å. In the fourth Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent TmO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Tm3+, and two Co+2.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Tm3+, and two Co+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Tm3+, and two Co+2.25+ atoms. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to four Co+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Tm3+, and two Co+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Tm3+, and two Co+2.25+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Tm3+, and two Co+2.25+ atoms.