cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289007
title: Materials Data on TaGaO4 by Materials Project

description: GaTaO4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ta–O bond distances ranging from 1.92–2.15 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are four shorter (1.99 Å) and two longer (2.10 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1289008
title: Materials Data on La(BiO2)2 by Materials Project

description: La(BiO2)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three La(BiO2)2 sheets oriented in the (0, 0, 1) direction. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.51 Å) and two longer (2.67 Å) La–O bond lengths. Bi+2.50+ is bonded to four O2- atoms to form corner-sharing BiO4 trigonal pyramids. There are one shorter (2.15 Å) and three longer (2.36 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and one Bi+2.50+ atom to form OLa3Bi tetrahedra that share corners with nine equivalent OLa3Bi tetrahedra, corners with three equivalent OLaBi3 trigonal pyramids, edges with three equivalent OLa3Bi tetrahedra, and edges with three equivalent OLaBi3 trigonal pyramids. In the second O2- site, O2- is bonded to one La3+ and three equivalent Bi+2.50+ atoms to form distorted OLaBi3 trigonal pyramids that share corners with three equivalent OLa3Bi tetrahedra, corners with seven equivalent OLaBi3 trigonal pyramids, and edges with three equivalent OLa3Bi tetrahedra.
DOI: 10.17188/1289009
title: Materials Data on LiAgF4 by Materials Project

description: LiAgF4 is Anatase-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–1.96 Å. Ag3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 1.95–1.98 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ag3+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Ag3+ atom.
DOI: 10.17188/1289010
title: Materials Data on Nb4Tl4O13 by Materials Project

description: Nb4Tl4O13 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and edges with six equivalent TlO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 38°. All Nb–O bond lengths are 2.02 Å. Tl+1.50+ is bonded to seven O2- atoms to form distorted TlO7 hexagonal pyramids that share corners with three equivalent TlO7 hexagonal pyramids, edges with three equivalent TlO7 hexagonal pyramids, and edges with six equivalent NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.37–2.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Tl+1.50+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Tl+1.50+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Tl+1.50+ atoms.
DOI: 10.17188/1289011
title: Materials Data on LiAg2F4 by Materials Project

description: LiAg2F4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with twelve equivalent AgF6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li–F bond lengths are 1.97 Å. Ag+1.50+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with six equivalent AgF6 octahedra. All Ag–F bond lengths are 2.37 Å. F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Ag+1.50+ atoms.
DOI: 10.17188/1289012
title: Materials Data on Li2Cu3F8 by Materials Project

description: Li2Cu3F8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.58 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.90–2.35 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.91–2.28 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.91–2.29 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Cu2 tetrahedra. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two Cu2+ atoms.
DOI: 10.17188/1289013
title: Materials Data on Li2Cu2F5 by Materials Project

description: Li2Cu2F5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three equivalent LiF4 tetrahedra, corners with four equivalent CuF5 trigonal bipyramids, and edges with two equivalent CuF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–1.97 Å. Cu+1.50+ is bonded to five F1- atoms to form CuF5 trigonal bipyramids that share corners with four equivalent LiF4 tetrahedra, corners with five equivalent CuF5 trigonal bipyramids, and edges with two equivalent LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 2.00–2.19 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Cu+1.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+1.50+ atoms. In the third F1- site, F1- is bonded in a distorted tetrahedral geometry to two equivalent Li1+ and two equivalent Cu+1.50+ atoms. In the fourth F1- site, F1- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Cu+1.50+ atoms.
DOI: 10.17188/1289014
title: Materials Data on Ga2CuO4 by Materials Project

description: CuGa2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cu2+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with twelve equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. All Cu–O bond lengths are 1.99 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent CuO4 tetrahedra and edges with six equivalent GaO6 octahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Ga–O bond lengths. O2- is bonded to one Cu2+ and three equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa3Cu trigonal pyramids.
DOI: 10.17188/1289015
title: Materials Data on K2Cd2O3 by Materials Project

description: K2Cd2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.31 Å. Cd2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing CdO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent Cd2+ atoms to form corner-sharing OK4Cd2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent K1+ and three equivalent Cd2+ atoms.
DOI: 10.17188/1289016
title: Materials Data on Sc2TiO5 by Materials Project

description: Sc2TiO5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three ScO6 octahedra, edges with three equivalent ScO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Sc–O bond distances ranging from 2.01–2.28 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three ScO6 octahedra, edges with three equivalent ScO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of Sc–O bond distances ranging from 2.05–2.22 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two ScO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with six ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sc3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to two Sc3+ and two equivalent Ti4+ atoms to form distorted OSc2Ti2 trigonal pyramids that share corners with four OSc2Ti2 trigonal pyramids and edges with four OSc3Ti trigonal pyramids. In the third O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSc3Ti trigonal pyramids. In the fourth O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSc3Ti trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Sc3+ and one Ti4+ atom.
DOI: 10.17188/1289017
title: Materials Data on LiCu2(CO3)2 by Materials Project

description: LiCu2(CO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.41 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.27 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.50+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.50+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.50+, and one C4+ atom.
DOI: 10.17188/1289018
title: Materials Data on LiCuF3 by Materials Project

description: LiCuF3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.89–2.03 Å. Cu2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.89–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1289019
title: Materials Data on Ba2B2O5 by Materials Project

description: Ba2B2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 hexagonal pyramids that share edges with four equivalent BaO7 hexagonal pyramids and edges with two equivalent BaO6 pentagonal pyramids. There are a spread of Ba–O bond distances ranging from 2.68–2.92 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share edges with two equivalent BaO7 hexagonal pyramids and edges with four equivalent BaO6 pentagonal pyramids. There are a spread of Ba–O bond distances ranging from 2.65–2.77 Å. There are two 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 (1.44 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two B3+ atoms.
DOI: 10.17188/1289020
title: Materials Data on Lu2Pt2O7 by Materials Project

description: Lu2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.20 Å) and six longer (2.39 Å) Lu–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Pt–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Pt4+ atoms to form a mixture of distorted edge and corner-sharing OLu2Pt2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra.
DOI: 10.17188/1289021
title: Materials Data on LiCuBO3 by Materials Project

description: LiCuBO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four equivalent CuO5 trigonal bipyramids, an edgeedge with one CuO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.15 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted OLiCu2B tetrahedra that share corners with five equivalent OLi2CuB trigonal pyramids and an edgeedge with one OLiCu2B tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one B3+ atom to form distorted OLi2CuB trigonal pyramids that share corners with five equivalent OLiCu2B tetrahedra and an edgeedge with one OLi2CuB trigonal pyramid.
DOI: 10.17188/1289022
title: Materials Data on SrNd2O4 by Materials Project

description: SrNd2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent O2- atoms to form SrO4 tetrahedra that share corners with twelve equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. All Sr–O bond lengths are 2.46 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent SrO4 tetrahedra and edges with six equivalent NdO6 octahedra. All Nd–O bond lengths are 2.41 Å. O2- is bonded to one Sr2+ and three equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing OSrNd3 tetrahedra.
DOI: 10.17188/1289024
title: Materials Data on LiCuCO3 by Materials Project

description: LiCuCO3 crystallizes in the orthorhombic C222 space group. The structure is two-dimensional and consists of two LiCuCO3 sheets oriented in the (0, 1, 0) direction. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.86 Å) and two longer (2.01 Å) Li–O bond length. Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.86 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu1+, and one C4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu1+, and one C4+ atom.
DOI: 10.17188/1289025
title: Materials Data on Li4Bi2S7 by Materials Project

description: Li4Bi2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing LiS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.51–2.70 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–2.81 Å. Bi5+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Bi–S bond distances ranging from 2.54–2.92 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+ and one Bi5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ atoms. In the third S2- site, S2- is bonded in a distorted octahedral geometry to four Li1+ and two equivalent Bi5+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Bi5+ atoms.
DOI: 10.17188/1289026
title: Materials Data on La5Cu5O13 by Materials Project

description: La5Cu5O13 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–3.05 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.99 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share faces with two equivalent LaO12 cuboctahedra and faces with eight CuO5 square pyramids. There are a spread of La–O bond distances ranging from 2.75–2.83 Å. There are three inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.94–2.11 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with four CuO5 square pyramids, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Cu–O bond distances ranging from 1.91–2.23 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with four CuO5 square pyramids, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cu–O bond distances ranging from 1.90–2.23 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two equivalent Cu+2.20+ atoms to form distorted corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two Cu+2.20+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent Cu+2.20+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+2.20+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+2.20+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent Cu+2.20+ atoms.