cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271340
title: Materials Data on Na2ZnFeF7 (SG:15) 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: 10.17188/1271342
title: Materials Data on K2Se(SO3)2 by Materials Project

description: K2SeS2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four selen molecules and one KSO3 framework. In the KSO3 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.03 Å. In the second K1+ site, K1+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.88 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ and one S2+ atom.
DOI: 10.17188/1271343
title: Materials Data on H6NO2F by Materials Project

description: NH4H2O2F crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 64554-67-2 molecules and four ammonium molecules.
DOI: 10.17188/1271344
title: Materials Data on RbP2WO8 (SG:14) 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: 10.17188/1271345
title: Materials Data on NaNd(Si3O7)2 by Materials Project

description: NaNdSi6O14 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.78 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.60 Å) and four longer (2.67 Å) Na–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.81 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1271346
title: Materials Data on K6Ti2O7 by Materials Project

description: K6Ti2O7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.16 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with three TiO4 tetrahedra, edges with two equivalent KO5 square pyramids, and an edgeedge with one TiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.69–2.98 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.21 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.23 Å. In the fifth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with three TiO4 tetrahedra, edges with two equivalent KO5 square pyramids, and an edgeedge with one TiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.68–3.02 Å. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.16 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three KO5 square pyramids, a cornercorner with one TiO4 tetrahedra, and an edgeedge with one KO5 square pyramid. There is three shorter (1.82 Å) and one longer (1.91 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three KO5 square pyramids, a cornercorner with one TiO4 tetrahedra, and an edgeedge with one KO5 square pyramid. There is three shorter (1.82 Å) and one longer (1.91 Å) Ti–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom.
DOI: 10.17188/1271347
title: Materials Data on CeAg6(NO3)9 by Materials Project

description: Ag6Ce(NO3)9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ce3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are six shorter (2.62 Å) and six longer (2.66 Å) Ce–O bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.64–2.75 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.39 Å) and two longer (2.55 Å) Ag–O bond lengths. There are two 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 1.24–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.28 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one Ag1+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one Ag1+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N5+ atom.
DOI: 10.17188/1271348
title: Materials Data on CuSb2(XeF4)6 by Materials Project

description: Cu(XeF2)6(SbF6)2 is Fluorite structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three Cu(XeF2)6 clusters and six SbF6 clusters. In each Cu(XeF2)6 cluster, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.03 Å) and one longer (2.17 Å) Xe–F bond lengths. Cu is bonded in an octahedral geometry to six equivalent F atoms. All Cu–F bond lengths are 2.02 Å. There are two inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Xe and one Cu atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1271349
title: Materials Data on Sr5B3BrO9 by Materials Project

description: Sr5B3O9Br crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.90 Å. Both Sr–Br bond lengths are 3.22 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.14 Å. There are one shorter (3.00 Å) and one longer (3.34 Å) Sr–Br bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.88 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.83 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 (1.39 Å) and one longer (1.40 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 (1.39 Å) and one longer (1.41 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 five Sr2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+, one B3+, and one Br1- atom. The O–Br bond length is 3.31 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one B3+, and two equivalent Br1- atoms. There are one shorter (3.28 Å) and one longer (3.37 Å) O–Br bond lengths. Br1- is bonded in a 2-coordinate geometry to six Sr2+ and six O2- atoms.
DOI: 10.17188/1271351
title: Materials Data on MgF2 by Materials Project

description: MgF2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to five F1- atoms to form a mixture of edge and corner-sharing MgF5 trigonal bipyramids. There is two shorter (1.88 Å) and three longer (2.01 Å) Mg–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to three equivalent Mg2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Mg2+ atoms.
DOI: 10.17188/1271352
title: Materials Data on Cr3AgO8 (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: 10.17188/1271353
title: Materials Data on K2CuF4 by Materials Project

description: K2CuF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.64–2.95 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.95 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.94–2.23 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.98 Å) and four longer (2.09 Å) Cu–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to five K1+ and one Cu2+ atom to form distorted FK5Cu octahedra that share corners with seventeen FK5Cu octahedra, edges with eight FK5Cu octahedra, and faces with four equivalent FK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second F1- site, F1- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form distorted FK4Cu2 octahedra that share corners with fourteen FK5Cu octahedra, edges with two equivalent FK4Cu2 octahedra, and faces with eight FK5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third F1- site, F1- is bonded to five K1+ and one Cu2+ atom to form distorted FK5Cu octahedra that share corners with seventeen FK4Cu2 octahedra, edges with eight FK5Cu octahedra, and faces with four equivalent FK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the fourth F1- site, F1- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form distorted FK4Cu2 octahedra that share corners with fourteen FK5Cu octahedra, edges with two equivalent FK4Cu2 octahedra, and faces with eight FK5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–59°.
DOI: 10.17188/1271355
title: Materials Data on K2SbPO6 by Materials Project

description: K2SbPO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with four equivalent KO8 hexagonal bipyramids, corners with four equivalent SbO6 octahedra, a cornercorner with one PO4 tetrahedra, edges with two equivalent KO8 hexagonal bipyramids, and edges with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of K–O bond distances ranging from 2.74–3.19 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.43 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent KO8 hexagonal bipyramids, corners with two equivalent PO4 tetrahedra, and edges with two equivalent SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with two equivalent SbO6 octahedra, and edges with three equivalent KO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There is two shorter (1.52 Å) and two longer (1.61 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Sb5+, and one P5+ atom. In the second O2- site, O2- is bonded to two equivalent K1+ and two equivalent Sb5+ atoms to form distorted corner-sharing OK2Sb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1271356
title: Materials Data on NaMnF3 by Materials Project

description: NaMnF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.91 Å. Mn2+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are four shorter (2.14 Å) and two longer (2.16 Å) Mn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Mn2+ atoms to form distorted corner-sharing FNa2Mn2 trigonal pyramids. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1271358
title: Materials Data on CsZnB(PO4)2 by Materials Project

description: CsZnB(PO4)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CsZnB(PO4)2 ribbon oriented in the (1, 1, 0) direction. Cs1+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (2.08 Å) and one longer (2.72 Å) Cs–O bond lengths. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.29 Å. B3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.80 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.34–2.45 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+, one P5+, and one O2- atom. The O–O bond length is 2.13 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and one O2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Cs1+ and one P5+ atom.
DOI: 10.17188/1271360
title: Materials Data on NbPCl8O by Materials Project

description: NbPOCl8 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NbPOCl8 clusters. Nb5+ is bonded to one O2- and five Cl1- atoms to form NbCl5O octahedra that share a cornercorner with one PCl3O tetrahedra. The Nb–O bond length is 2.27 Å. There are a spread of Nb–Cl bond distances ranging from 2.29–2.39 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one NbCl5O octahedra. The corner-sharing octahedral tilt angles are 32°. The P–O bond length is 1.49 Å. There is one shorter (1.98 Å) and two longer (1.99 Å) P–Cl bond length. O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1271361
title: Materials Data on CsLa(SO4)2 by Materials Project

description: CsLa(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to thirteen O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.67 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.82 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one La3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one La3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one La3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one La3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one La3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one La3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one La3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one S6+ atom.