cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1301035
title: Materials Data on Li3NbFe3O8 by Materials Project

description: Li3NbFe3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.22–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are four shorter (2.16 Å) and two longer (2.19 Å) Li–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share edges with six LiO6 octahedra and edges with six FeO6 octahedra. There are four shorter (2.01 Å) and two longer (2.03 Å) Nb–O bond lengths. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Fe–O bond distances ranging from 2.05–2.13 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.10 Å) and four longer (2.20 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Fe+2.67+ atoms to form OLi3Fe3 octahedra that share corners with six equivalent OLi3Fe3 octahedra and edges with twelve OLi2NbFe2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, one Nb5+, and two Fe+2.67+ atoms to form OLi2NbFe2 square pyramids that share corners with nine OLi2NbFe2 square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four OLi2NbFe2 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, one Nb5+, and two equivalent Fe+2.67+ atoms to form OLi2NbFe2 square pyramids that share corners with nine OLi2NbFe2 square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four equivalent OLi2NbFe2 square pyramids.
DOI: 10.17188/1301036
title: Materials Data on BaLaCl5 by Materials Project

description: BaLaCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.19–3.57 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.21–3.54 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six Cl1- atoms to form corner-sharing LaCl6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of La–Cl bond distances ranging from 2.72–2.82 Å. In the second La3+ site, La3+ is bonded to six Cl1- atoms to form corner-sharing LaCl6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of La–Cl bond distances ranging from 2.70–2.84 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one La3+ atom. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and two La3+ atoms.
DOI: 10.17188/1301037
title: Materials Data on BaLaCl5 by Materials Project

description: BaLaCl5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.24–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.10–3.68 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.55 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.76–3.30 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.73–3.14 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.79–3.11 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two La3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ba2+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded to two Ba2+ and two La3+ atoms to form a mixture of edge and corner-sharing ClBa2La2 tetrahedra. In the ninth Cl1- site, Cl1- is bonded to two Ba2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing ClBa2La2 tetrahedra. In the tenth Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing ClBa2La2 tetrahedra. In the eleventh Cl1- site, Cl1- is bonded to two Ba2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing ClBa2La2 tetrahedra. In the twelfth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two La3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the fifteenth Cl1- site, Cl1- is bonded to two equivalent Ba2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing ClBa2La2 tetrahedra.
DOI: 10.17188/1301038
title: Materials Data on Li3Ti2NiO6 (SG:12) 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: 10.17188/1301039
title: Materials Data on Li3SiNiO5 (SG: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: 10.17188/1301040
title: Materials Data on Li3Co4TeO8 (SG:12) 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: 10.17188/1301041
title: Materials Data on LiVCSO7 (SG: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: 10.17188/1301042
title: Materials Data on Li2Nb4O11 by Materials Project

description: Li2Nb4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Li–O bond distances ranging from 1.98–2.24 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO7 pentagonal bipyramids and corners with six equivalent LiO4 trigonal pyramids. All Nb–O bond lengths are 2.02 Å. In the third Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra and edges with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–O bond distances ranging from 1.99–2.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Nb5+ atoms to form distorted corner-sharing OLiNb3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms.
DOI: 10.17188/1301044
title: Materials Data on BaYI5 by Materials Project

description: BaYI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.56–3.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.58–4.05 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Y–I bond distances ranging from 2.94–3.17 Å. In the second Y3+ site, Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Y–I bond distances ranging from 2.97–3.18 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.
DOI: 10.17188/1301045
title: Materials Data on BaLaI5 by Materials Project

description: BaLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.53–4.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.55–4.02 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six I1- atoms to form corner-sharing LaI6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of La–I bond distances ranging from 3.06–3.20 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form distorted corner-sharing LaI6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of La–I bond distances ranging from 3.10–3.34 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and two La3+ atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms.
DOI: 10.17188/1301046
title: Materials Data on CaLaI5 by Materials Project

description: CaLaI5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two CaLaI5 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded to six I1- atoms to form edge-sharing CaI6 octahedra. There are four shorter (3.12 Å) and two longer (3.13 Å) Ca–I bond lengths. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.16–3.53 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one La3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms.
DOI: 10.17188/1301048
title: Materials Data on LiNb10O18 by Materials Project

description: LiNb10O18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.75 Å. There are five inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four NbO6 octahedra and corners with six NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–45°. There are a spread of Nb–O bond distances ranging from 2.08–2.20 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with three NbO6 octahedra, corners with five NbO5 square pyramids, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–55°. There are a spread of Nb–O bond distances ranging from 2.07–2.28 Å. In the third Nb+3.50+ site, Nb+3.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, and edges with two NbO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.05–2.20 Å. In the fourth Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four NbO5 square pyramids, edges with two NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Nb–O bond distances ranging from 2.01–2.16 Å. In the fifth Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms.
DOI: 10.17188/1301049
title: Materials Data on Ba4Sn3O10 by Materials Project

description: Ba4Sn3O10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.32 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.22 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form face-sharing SnO6 octahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sn–O bond distances ranging from 1.99–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Sn4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and one Sn4+ atom.
DOI: 10.17188/1301050
title: Materials Data on Er3Sb5O12 by Materials Project

description: Er3Sb5O12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.24 Å) and four longer (2.58 Å) Er–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.04 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.23 Å) Sb–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 Er3+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Sb3+ atom.
DOI: 10.17188/1301051
title: Materials Data on SrLaCl5 by Materials Project

description: SrLaCl5 crystallizes in the monoclinic P2_1/c 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 Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.96–3.30 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.95–3.54 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Cl1- atoms to form corner-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.71–2.98 Å. In the second La3+ site, La3+ is bonded to seven Cl1- atoms to form distorted corner-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.80–3.02 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Sr2+ and two La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sr2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two La3+ atoms.