cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271826
title: Materials Data on Ba5P3BrO12 by Materials Project

description: Ba5P3O12Br crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.76–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.08 Å. Both Ba–Br bond lengths are 3.36 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BrBa6O6 cuboctahedra. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one P5+, and one Br1- atom. The O–Br bond length is 3.48 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. Br1- is bonded to six equivalent Ba2+ and six equivalent O2- atoms to form distorted BrBa6O6 cuboctahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent BrBa6O6 cuboctahedra.
DOI: 10.17188/1271827
title: Materials Data on Nd3Si2S8I by Materials Project

description: Nd3Si2S8I crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Nd–S bond distances ranging from 2.90–3.32 Å. The Nd–I bond length is 3.26 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Nd–S bond distances ranging from 2.93–3.10 Å. The Nd–I bond length is 3.49 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. I1- is bonded in a 1-coordinate geometry to three Nd3+ atoms.
DOI: 10.17188/1271828
title: Materials Data on K2Ce(NO3)6 by Materials Project

description: K2Ce(NO3)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.37 Å. Ce4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Ce–O bond distances ranging from 2.54–2.61 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ce4+, and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom.
DOI: 10.17188/1271829
title: Materials Data on Pr(MoO2)6 by Materials Project

description: Pr(MoO2)6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Pr3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Pr–O bond lengths are 2.45 Å. There are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mo–O bond distances ranging from 2.06–2.23 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mo–O bond distances ranging from 1.95–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Pr3+ and three Mo+3.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mo+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+3.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+3.50+ atoms.
DOI: 10.17188/1271831
title: Materials Data on NaGd(PO3)4 by Materials Project

description: NaGd(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.77 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.50 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Gd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Gd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Gd3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Gd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Gd3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Gd3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1271832
title: Materials Data on K2Ge2PbS6 by Materials Project

description: K2PbGe2S6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.32–3.57 Å. Pb2+ is bonded to six S2- atoms to form distorted PbS6 pentagonal pyramids that share corners with two equivalent GeS4 tetrahedra, edges with two equivalent PbS6 pentagonal pyramids, and edges with two equivalent GeS4 tetrahedra. There are a spread of Pb–S bond distances ranging from 2.89–3.21 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one PbS6 pentagonal pyramid, an edgeedge with one PbS6 pentagonal pyramid, and an edgeedge with one GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.19–2.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Pb2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ge4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Pb2+, and one Ge4+ atom.
DOI: 10.17188/1271834
title: Materials Data on Sn2SbS2I3 by Materials Project

description: Sn2SbS2I3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Sn2SbS2I3 sheets oriented in the (0, 1, 0) direction. Sn2+ is bonded in a 5-coordinate geometry to three equivalent S2- and two equivalent I1- atoms. There are one shorter (2.62 Å) and two longer (2.78 Å) Sn–S bond lengths. Both Sn–I bond lengths are 3.42 Å. Sb3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six I1- atoms. Both Sb–S bond lengths are 2.81 Å. There are two shorter (3.03 Å) and four longer (3.49 Å) Sb–I bond lengths. S2- is bonded to three equivalent Sn2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SSn3Sb tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sn2+ and two equivalent Sb3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms.
DOI: 10.17188/1271835
title: Materials Data on RbGd(PO3)4 by Materials Project

description: RbGd(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.52 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.49 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Gd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Gd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Gd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Gd3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Gd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Gd3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms.
DOI: 10.17188/1271836
title: Materials Data on KYP2O7 by Materials Project

description: KYP2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 3.00–3.25 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are two shorter (2.23 Å) and four longer (2.28 Å) Y–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Y3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent P5+ atoms.
DOI: 10.17188/1271837
title: Materials Data on Sr3CePC3O13 by Materials Project

description: Sr3CeC3PO13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.80 Å. Ce3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.68 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Ce3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one P5+ atom.
DOI: 10.17188/1271838
title: Materials Data on Ba2BiRuO6 by Materials Project

description: Ba2RuBiO6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.11 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BiO6 octahedra, and faces with six equivalent RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.09 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent RuO6 octahedra, and faces with six equivalent BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.06–3.28 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BiO6 octahedra, faces with four BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are three shorter (1.91 Å) and three longer (2.10 Å) Ru–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent BiO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Bi–O bond distances ranging from 2.17–2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Ru5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ru5+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1271839
title: Materials Data on Ce2O3 by Materials Project

description: Ce2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.76 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.79 Å. In the third Ce3+ site, Ce3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ce–O bond distances ranging from 2.29–2.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce3+ atoms to form distorted OCe4 trigonal pyramids that share a cornercorner with one OCe6 octahedra, corners with two equivalent OCe5 square pyramids, corners with nine OCe4 tetrahedra, corners with two equivalent OCe4 trigonal pyramids, edges with three equivalent OCe5 square pyramids, and edges with two equivalent OCe4 trigonal pyramids. The corner-sharing octahedral tilt angles are 34°. In the second O2- site, O2- is bonded to five Ce3+ atoms to form distorted OCe5 square pyramids that share corners with seven OCe4 tetrahedra, corners with two equivalent OCe4 trigonal pyramids, edges with two equivalent OCe6 octahedra, edges with two equivalent OCe5 square pyramids, edges with three OCe4 tetrahedra, and edges with three equivalent OCe4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ce3+ atoms to form OCe4 tetrahedra that share corners with two equivalent OCe6 octahedra, corners with two equivalent OCe5 square pyramids, corners with four OCe4 tetrahedra, corners with six equivalent OCe4 trigonal pyramids, an edgeedge with one OCe6 octahedra, edges with two equivalent OCe5 square pyramids, and an edgeedge with one OCe4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. In the fourth O2- site, O2- is bonded to four Ce3+ atoms to form OCe4 tetrahedra that share a cornercorner with one OCe6 octahedra, corners with five equivalent OCe5 square pyramids, corners with four OCe4 tetrahedra, corners with three equivalent OCe4 trigonal pyramids, edges with two equivalent OCe6 octahedra, an edgeedge with one OCe5 square pyramid, and edges with two equivalent OCe4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the fifth O2- site, O2- is bonded to six Ce3+ atoms to form OCe6 octahedra that share corners with six OCe4 tetrahedra, corners with two equivalent OCe4 trigonal pyramids, edges with two equivalent OCe6 octahedra, edges with four equivalent OCe5 square pyramids, and edges with six OCe4 tetrahedra.
DOI: 10.17188/1271840
title: Materials Data on Yb(ClO4)3 (SG:176) 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: 10.17188/1271841
title: Materials Data on XeF3 by Materials Project

description: XeF2XeF4 is Copper structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two XeF2 clusters and two XeF4 clusters. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. F is bonded in a single-bond geometry to one Xe atom. In each XeF4 cluster, Xe is bonded in a square co-planar geometry to four equivalent F atoms. All Xe–F bond lengths are 2.04 Å. F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1271842
title: Materials Data on La(BO2)3 by Materials Project

description: LaB3O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.75 Å. There are three inequivalent B3+ sites. In the first 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 1.45–1.55 Å. 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 1.45–1.55 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 1.46–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent La3+ and two B3+ atoms.