cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699602
title: Materials Data on Ta2V3Ge by Materials Project

description: Ta2V3Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 3-coordinate geometry to four equivalent Ta, nine equivalent V, and three equivalent Ge atoms. There are three shorter (3.07 Å) and one longer (3.16 Å) Ta–Ta bond lengths. There are six shorter (2.95 Å) and three longer (2.97 Å) Ta–V bond lengths. All Ta–Ge bond lengths are 2.93 Å. V is bonded to six equivalent Ta, four equivalent V, and two equivalent Ge atoms to form distorted VTa6V4Ge2 cuboctahedra that share corners with four equivalent GeTa6V6 cuboctahedra, corners with fourteen equivalent VTa6V4Ge2 cuboctahedra, edges with six equivalent VTa6V4Ge2 cuboctahedra, faces with six equivalent GeTa6V6 cuboctahedra, and faces with twelve equivalent VTa6V4Ge2 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.59 Å) V–V bond lengths. Both V–Ge bond lengths are 2.58 Å. Ge is bonded to six equivalent Ta and six equivalent V atoms to form GeTa6V6 cuboctahedra that share corners with twelve equivalent VTa6V4Ge2 cuboctahedra, edges with six equivalent GeTa6V6 cuboctahedra, faces with two equivalent GeTa6V6 cuboctahedra, and faces with eighteen equivalent VTa6V4Ge2 cuboctahedra.
DOI: 10.17188/1699604
title: Materials Data on Tm2GaCo2 by Materials Project

description: Tm2Co2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to six equivalent Co and four equivalent Ga atoms. There are two shorter (2.86 Å) and four longer (2.87 Å) Tm–Co bond lengths. There are two shorter (3.14 Å) and two longer (3.19 Å) Tm–Ga bond lengths. Co is bonded in a 9-coordinate geometry to six equivalent Tm, one Co, and two equivalent Ga atoms. The Co–Co bond length is 2.35 Å. Both Co–Ga bond lengths are 2.52 Å. Ga is bonded to eight equivalent Tm and four equivalent Co atoms to form a mixture of edge and face-sharing GaTm8Co4 cuboctahedra.
DOI: 10.17188/1699606
title: Materials Data on EuO2 by Materials Project

description: EuO2 is Fluorite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Eu–O bond distances ranging from 2.36–2.40 Å. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Eu atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. In the second O site, O is bonded to four equivalent Eu atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra.
DOI: 10.17188/1699607
title: Materials Data on TbCe3 by Materials Project

description: TbCe3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Ce atoms to form TbCe12 cuboctahedra that share corners with four equivalent TbCe12 cuboctahedra, corners with eight equivalent CeTb4Ce8 cuboctahedra, edges with eight equivalent TbCe12 cuboctahedra, edges with sixteen equivalent CeTb4Ce8 cuboctahedra, faces with four equivalent TbCe12 cuboctahedra, and faces with fourteen CeTb4Ce8 cuboctahedra. There are four shorter (3.39 Å) and eight longer (3.42 Å) Tb–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Tb and eight Ce atoms to form CeTb4Ce8 cuboctahedra that share corners with twelve equivalent CeTb4Ce8 cuboctahedra, edges with eight equivalent TbCe12 cuboctahedra, edges with sixteen CeTb4Ce8 cuboctahedra, faces with four equivalent TbCe12 cuboctahedra, and faces with fourteen CeTb4Ce8 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.42 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Tb and eight equivalent Ce atoms to form CeTb4Ce8 cuboctahedra that share corners with four equivalent CeTb4Ce8 cuboctahedra, corners with eight equivalent TbCe12 cuboctahedra, edges with twenty-four CeTb4Ce8 cuboctahedra, faces with six equivalent TbCe12 cuboctahedra, and faces with twelve CeTb4Ce8 cuboctahedra.
DOI: 10.17188/1699609
title: Materials Data on Tb4Ir by Materials Project

description: Tb4Ir is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Tb4Ir clusters. Tb is bonded in a single-bond geometry to one Ir atom. The Tb–Ir bond length is 2.61 Å. Ir is bonded in a tetrahedral geometry to four equivalent Tb atoms.
DOI: 10.17188/1699611
title: Materials Data on K2TbAuCl6 by Materials Project

description: K2TbAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent TbCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All K–Cl bond lengths are 3.81 Å. Tb3+ is bonded to six equivalent Cl1- atoms to form TbCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Cl bond lengths are 2.64 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent TbCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.74 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Tb3+, and one Au1+ atom.
DOI: 10.17188/1699612
title: Materials Data on La5B4Rh15 by Materials Project

description: La5Rh15B4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to twelve Rh atoms to form LaRh12 cuboctahedra that share corners with twelve LaRh12 cuboctahedra, faces with six LaRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of La–Rh bond distances ranging from 2.95–3.05 Å. In the second La site, La is bonded to twelve Rh atoms to form LaRh12 cuboctahedra that share corners with twelve LaRh12 cuboctahedra, faces with six LaRh12 cuboctahedra, and faces with eight BRh6 octahedra. There are four shorter (3.01 Å) and eight longer (3.03 Å) La–Rh bond lengths. In the third La site, La is bonded to twelve Rh atoms to form LaRh12 cuboctahedra that share corners with twelve LaRh12 cuboctahedra, faces with six LaRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. There are eight shorter (3.02 Å) and four longer (3.03 Å) La–Rh bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 1-coordinate geometry to four equivalent La and one B atom. The Rh–B bond length is 2.10 Å. In the second Rh site, Rh is bonded to four equivalent La and two B atoms to form a mixture of distorted edge, face, and corner-sharing RhLa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are one shorter (2.14 Å) and one longer (2.18 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded to four equivalent La and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhLa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.13 Å. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent La atoms. In the fifth Rh site, Rh is bonded to four La and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhLa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.15 Å. In the sixth Rh site, Rh is bonded to four La and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhLa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.14 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight LaRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight LaRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1699613
title: Materials Data on K2ZnC4S4N4O3 by Materials Project

description: K2ZnC4N4S4O3 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of two K2ZnC4N4S4O3 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There are one shorter (2.73 Å) and one longer (2.91 Å) K–O bond lengths. Zn2+ is bonded in a tetrahedral geometry to four N+1.50- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Zn–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.68 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the second N+1.50- site, N+1.50- is bonded in a linear geometry to one Zn2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one O2- atom. The S–O bond length is 1.57 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one C4+ and one O2- atom. The S–O bond length is 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent S2- atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one S2- atom.
DOI: 10.17188/1699614
title: Materials Data on LiCo2(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1699615
title: Materials Data on Co3Sn2 by Materials Project

description: Co3Sn2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a 11-coordinate geometry to six equivalent Co and five Sn atoms. There are a spread of Co–Co bond distances ranging from 2.56–2.73 Å. There are a spread of Co–Sn bond distances ranging from 2.50–2.63 Å. In the second Co site, Co is bonded in a 11-coordinate geometry to five Co and six Sn atoms. There are one shorter (2.53 Å) and one longer (2.72 Å) Co–Co bond lengths. There are a spread of Co–Sn bond distances ranging from 2.59–2.91 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to eight Co atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Co atoms.
DOI: 10.17188/1699616
title: Materials Data on UF3 by Materials Project

description: UF3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. U3+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are two shorter (2.32 Å) and six longer (2.47 Å) U–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent U3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent U3+ atoms.
DOI: 10.17188/1699617
title: Materials Data on NaPt by Materials Project

description: Pt(Na) crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Na is bonded to six equivalent Pt atoms to form a mixture of distorted edge, face, and corner-sharing NaPt6 cuboctahedra. All Na–Pt bond lengths are 2.95 Å. Pt is bonded to six equivalent Na atoms to form a mixture of distorted edge, face, and corner-sharing PtNa6 cuboctahedra.
DOI: 10.17188/1699618
title: Materials Data on SrCa3Ti4O12 by Materials Project

description: SrCa3Ti4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.00 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.74 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.66 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.69 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1699619
title: Materials Data on Ba5Hf2N6 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: 10.17188/1699620
title: Materials Data on Li4Fe(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: 10.17188/1699621
title: Materials Data on SrMg5N4 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: 10.17188/1699622
title: Materials Data on VF5 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: 10.17188/1699623
title: Materials Data on Dy2MgGa by Materials Project

description: MgDy2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. All Mg–Dy bond lengths are 3.16 Å. Dy is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ga atoms. All Dy–Ga bond lengths are 3.16 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1699624
title: Materials Data on YMg by Materials Project

description: MgY crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Y atoms. There are two shorter (3.32 Å) and four longer (3.38 Å) Mg–Mg bond lengths. There are two shorter (3.26 Å) and two longer (3.32 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Y atoms. Both Mg–Mg bond lengths are 3.29 Å. There are four shorter (3.37 Å) and two longer (3.42 Å) Mg–Y bond lengths. In the third Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Y atoms. There are two shorter (3.34 Å) and two longer (3.46 Å) Mg–Y bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded to six Mg and six Y atoms to form distorted YY6Mg6 cuboctahedra that share corners with twelve YY6Mg6 cuboctahedra, edges with three equivalent YY8Mg4 cuboctahedra, and faces with twelve YY6Mg6 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.44–3.61 Å. In the second Y site, Y is bonded to four Mg and eight Y atoms to form a mixture of distorted edge, face, and corner-sharing YY8Mg4 cuboctahedra. There are four shorter (3.42 Å) and two longer (3.61 Å) Y–Y bond lengths. In the third Y site, Y is bonded to four Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, edges with four equivalent YY8Mg4 cuboctahedra, and faces with fourteen YY6Mg6 cuboctahedra. Both Y–Y bond lengths are 3.61 Å.
DOI: 10.17188/1699625
title: Materials Data on BaGePbO4 by Materials Project

description: BaPbGeO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.98 Å. Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.28 Å) and two longer (2.35 Å) Pb–O bond lengths. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+, one Pb2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Pb2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Pb2+, and one Ge4+ atom.
DOI: 10.17188/1699626
title: Materials Data on Sr2InHg by Materials Project

description: Sr2HgIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2HgIn ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a linear geometry to one Hg and one In atom. The Sr–Hg bond length is 3.50 Å. The Sr–In bond length is 3.24 Å. Hg is bonded in a linear geometry to two equivalent Sr atoms. In is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1699627
title: Materials Data on TiAlNi6 by Materials Project

description: TiNi6Al is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with twelve NiTi4Ni8 cuboctahedra. All Ti–Ni bond lengths are 2.54 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent TiNi12 cuboctahedra, edges with sixteen equivalent NiTi2Al2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Al bond lengths are 2.54 Å. In the second Ni site, Ni is bonded to four equivalent Ti and eight equivalent Ni atoms to form NiTi4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiTi2Al2Ni8 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. In the third Ni site, Ni is bonded to two equivalent Ti, eight Ni, and two equivalent Al atoms to form NiTi2Al2Ni8 cuboctahedra that share corners with twelve equivalent NiTi2Al2Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. Both Ni–Al bond lengths are 2.53 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with eight equivalent TiNi12 cuboctahedra, edges with twenty-four NiTi4Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.
DOI: 10.17188/1699628
title: Materials Data on BaCO4 by Materials Project

description: BaCOO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.23 Å. C is bonded in a tetrahedral geometry to four O atoms. All C–O bond lengths are 1.38 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three equivalent Ba and one C atom. In the second O site, O is bonded in a single-bond geometry to three equivalent Ba and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one C atom.