cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676107
title: Materials Data on MgFe(SiO2)2 by Materials Project

description: MgSiO2FeOSiO crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one FeOSiO sheet oriented in the (0, 0, 1) direction and one MgSiO2 sheet oriented in the (0, 0, 1) direction. In the FeOSiO sheet, Fe is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.03 Å) and one longer (2.08 Å) Fe–O bond lengths. Si is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is one shorter (1.65 Å) and two longer (1.79 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Fe and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Si atoms. In the MgSiO2 sheet, Mg is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (1.94 Å) and one longer (2.07 Å) Mg–O bond lengths. Si is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is one shorter (1.65 Å) and two longer (1.78 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to one Mg and two equivalent Si atoms.
DOI: 10.17188/1676109
title: Materials Data on Ir2Pb2O7 by Materials Project

description: Pb2Ir2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ir5+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. All Ir–O bond lengths are 2.01 Å. Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six equivalent PbO8 hexagonal bipyramids and edges with six equivalent IrO6 octahedra. There are two shorter (2.26 Å) and six longer (2.57 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ir5+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded to four equivalent Pb2+ atoms to form corner-sharing OPb4 tetrahedra.
DOI: 10.17188/1676110
title: Materials Data on NaMg14Ti by Materials Project

description: NaMg14Ti crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with six equivalent NaMg12 cuboctahedra, corners with twelve equivalent MgMg10Ti2 cuboctahedra, edges with eighteen MgNa2Mg10 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgNa2Mg10 cuboctahedra. There are six shorter (3.20 Å) and six longer (3.22 Å) Na–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with fourteen MgMg10Ti2 cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with sixteen MgMg10Ti2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.25 Å. Both Mg–Ti bond lengths are 3.22 Å. In the second Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with fourteen MgMg10Ti2 cuboctahedra, edges with two equivalent NaMg12 cuboctahedra, edges with sixteen MgNa2Mg10 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.24 Å. In the third Mg site, Mg is bonded to one Na, ten Mg, and one Ti atom to form distorted MgNaMg10Ti cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent NaMg12 cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, a faceface with one NaMg12 cuboctahedra, a faceface with one TiMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.25 Å. The Mg–Ti bond length is 3.09 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with three equivalent NaMg12 cuboctahedra, faces with three equivalent TiMg12 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with six equivalent TiMg12 cuboctahedra, corners with twelve equivalent MgNa2Mg10 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra.
DOI: 10.17188/1676112
title: Materials Data on LaAl3Au by Materials Project

description: LaAuAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to four equivalent Au and twelve Al atoms. All La–Au bond lengths are 3.45 Å. There are a spread of La–Al bond distances ranging from 3.25–3.62 Å. Au is bonded in a 5-coordinate geometry to four equivalent La and five Al atoms. There are one shorter (2.52 Å) and four longer (2.57 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to four equivalent La and one Au atom. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four equivalent La and two equivalent Au atoms.
DOI: 10.17188/1676113
title: Materials Data on Sr2Nd2CrNiO8 by Materials Project

description: Sr2Nd2CrNiO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.74 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.75 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.76 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.78 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cr–O bond distances ranging from 1.95–2.17 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ni–O bond distances ranging from 1.90–2.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, three Nd3+, and one Ni2+ atom to form distorted OSr2Nd3Ni octahedra that share corners with seventeen OSr2Nd2CrNi octahedra, edges with eight OSr3Nd2Cr octahedra, and faces with four equivalent OSr2Nd2CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to three Sr2+, two equivalent Nd3+, and one Cr4+ atom to form distorted OSr3Nd2Cr octahedra that share corners with seventeen OSr2Nd2CrNi octahedra, edges with eight OSr2Nd3Ni octahedra, and faces with four equivalent OSr2Nd2CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Nd3+, and one Cr4+ atom to form distorted OSr2Nd3Cr octahedra that share corners with seventeen OSr2Nd2CrNi octahedra, edges with eight OSr2Nd3Ni octahedra, and faces with four equivalent OSr2Nd2CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent Nd3+, and one Ni2+ atom to form distorted OSr3Nd2Ni octahedra that share corners with seventeen OSr2Nd2CrNi octahedra, edges with eight OSr2Nd3Ni octahedra, and faces with four equivalent OSr2Nd2CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifth O2- site, O2- is bonded to two Sr2+, two Nd3+, one Cr4+, and one Ni2+ atom to form distorted OSr2Nd2CrNi octahedra that share corners with fourteen OSr2Nd3Ni octahedra, edges with two equivalent OSr2Nd2CrNi octahedra, and faces with eight OSr2Nd3Ni octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
DOI: 10.17188/1676114
title: Materials Data on LiCoPO4 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: 10.17188/1676115
title: Materials Data on LiFe2OF3 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: 10.17188/1676116
title: Materials Data on LuBiPt by Materials Project

description: LuPtBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded to four equivalent Pt and six equivalent Bi atoms to form a mixture of distorted face and corner-sharing LuBi6Pt4 tetrahedra. All Lu–Pt bond lengths are 2.89 Å. All Lu–Bi bond lengths are 3.33 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Bi atoms. All Pt–Bi bond lengths are 2.89 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Pt atoms.
DOI: 10.17188/1676118
title: Materials Data on Eu(CdAs)2 by Materials Project

description: Eu(CdAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent As3- atoms to form EuAs6 octahedra that share corners with twelve equivalent CdAs4 tetrahedra, edges with six equivalent EuAs6 octahedra, and edges with six equivalent CdAs4 tetrahedra. All Eu–As bond lengths are 3.15 Å. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with six equivalent EuAs6 octahedra, corners with six equivalent CdAs4 tetrahedra, edges with three equivalent EuAs6 octahedra, and edges with three equivalent CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°. There are three shorter (2.75 Å) and one longer (2.86 Å) Cd–As bond lengths. As3- is bonded to three equivalent Eu2+ and four equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing AsEu3Cd4 pentagonal bipyramids.
DOI: 10.17188/1676119
title: Materials Data on Cs2(WO4)3 by Materials Project

description: Cs2(WO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 7-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.79 Å. In the second Cs site, Cs is bonded in a 12-coordinate geometry to five O atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.45 Å. There are three inequivalent W sites. In the first W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of W–O bond distances ranging from 1.78–2.07 Å. In the second W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of W–O bond distances ranging from 1.81–2.02 Å. In the third W site, W is bonded to six O atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of W–O bond distances ranging from 1.77–2.09 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cs and two W atoms. In the second O site, O is bonded in a 1-coordinate geometry to two Cs and one W atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Cs and two W atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two Cs and one W atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Cs and one W atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Cs and two W atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Cs and two W atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Cs and one W atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Cs and two W atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to two Cs and one W atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Cs and one W atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two W atoms.
DOI: 10.17188/1676120
title: Materials Data on Li11Ti12(NiO8)4 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: 10.17188/1676121
title: Materials Data on Sb2Te3MoC4(OF3)4 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: 10.17188/1676123
title: Materials Data on NdCuGe by Materials Project

description: NdCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of edge and face-sharing NdCu6Ge6 cuboctahedra. All Nd–Cu bond lengths are 3.18 Å. All Nd–Ge bond lengths are 3.18 Å. Cu is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.44 Å. Ge is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Cu atoms.
DOI: 10.17188/1676124
title: Materials Data on CsO2 by Materials Project

description: CsO2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form a mixture of edge and face-sharing CsO12 cuboctahedra. There are eight shorter (3.24 Å) and four longer (3.36 Å) Cs–O bond lengths. O is bonded in a 7-coordinate geometry to six equivalent Cs and one O atom. The O–O bond length is 1.36 Å.
DOI: 10.17188/1676125
title: Materials Data on CaCrH2O5 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: 10.17188/1676127
title: Materials Data on Sm2NiB10 by Materials Project

description: Sm2NiB10 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sm2+ is bonded in a 4-coordinate geometry to twenty B+0.60- atoms. There are a spread of Sm–B bond distances ranging from 2.88–3.00 Å. Ni2+ is bonded in a 8-coordinate geometry to eight B+0.60- atoms. There are a spread of Ni–B bond distances ranging from 2.11–2.15 Å. There are four inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a 9-coordinate geometry to four equivalent Sm2+, one Ni2+, and four B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.68–1.77 Å. In the second B+0.60- site, B+0.60- is bonded in a 1-coordinate geometry to four equivalent Sm2+ and five B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.67–1.75 Å. In the third B+0.60- site, B+0.60- is bonded in a 1-coordinate geometry to four equivalent Sm2+, one Ni2+, and four B+0.60- atoms. Both B–B bond lengths are 1.77 Å. In the fourth B+0.60- site, B+0.60- is bonded in a 9-coordinate geometry to four equivalent Sm2+, one Ni2+, and four B+0.60- atoms. The B–B bond length is 1.67 Å.
DOI: 10.17188/1676128
title: Materials Data on Fe4P3(HO5)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: 10.17188/1676129
title: Materials Data on BeReO3 by Materials Project

description: BeReO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent ReO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.73 Å. Re4+ is bonded to twelve equivalent O2- atoms to form ReO12 cuboctahedra that share corners with twelve equivalent ReO12 cuboctahedra, faces with six equivalent ReO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Re–O bond lengths are 2.44 Å. O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent Re4+ atoms.
DOI: 10.17188/1676130
title: Materials Data on FeC3NCl3O2 by Materials Project

description: Fe(OCl)2ClC1C2N crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four 2-chloro-1-methylaziridine molecules and two Fe(OCl)2 ribbons oriented in the (0, 1, 0) direction. In each Fe(OCl)2 ribbon, Fe2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Fe–O bond lengths are 2.02 Å. Both Fe–Cl bond lengths are 2.42 Å. O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Cl1- atom. The O–Cl bond length is 1.59 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Fe2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent O2- atoms.
DOI: 10.17188/1676131
title: Materials Data on Ca(BH4)2 by Materials Project

description: Ca(BH4)2 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H+0.50+ atoms. There are a spread of Ca–H bond distances ranging from 2.29–2.49 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom.
DOI: 10.17188/1676132
title: Materials Data on Li4V3(FeO5)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: 10.17188/1676133
title: Materials Data on Er(Mg4Al3)4 by Materials Project

description: Er(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Er, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.38 Å. The Mg–Er bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.82–3.14 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one Er, and twelve Al atoms. All Mg–Mg bond lengths are 3.16 Å. The Mg–Er bond length is 3.30 Å. There are a spread of Mg–Al bond distances ranging from 3.16–3.24 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Er, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.17 Å. The Mg–Er bond length is 3.59 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.21 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.12 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.31 Å. Er is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are six shorter (3.21 Å) and three longer (3.22 Å) Er–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Er, and three Al atoms. Both Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one Er, and three Al atoms. There are one shorter (2.71 Å) and one longer (2.78 Å) Al–Al bond lengths.
DOI: 10.17188/1676134
title: Materials Data on AcBO3 by Materials Project

description: AcBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac3+ is bonded to twelve equivalent O2- atoms to form AcO12 cuboctahedra that share corners with twelve equivalent AcO12 cuboctahedra, faces with six equivalent AcO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Ac–O bond lengths are 2.63 Å. B3+ is bonded to six equivalent O2- atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent AcO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.86 Å. O2- is bonded in a distorted linear geometry to four equivalent Ac3+ and two equivalent B3+ atoms.