cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268945
title: Materials Data on LiAlSiH2O5 by Materials Project

description: LiAlSiH2O5 crystallizes in the orthorhombic Pna2_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 1.96–2.05 Å. Al3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one O2- atom. The O–O bond length is 1.56 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Si4+ atom.
DOI: 10.17188/1268946
title: Materials Data on S4N2O3F by Materials Project

description: N2(S)3SO3F crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, twelve hydrogen sulfide molecules, and four SO3F clusters. In each SO3F cluster, S+0.25+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.45 Å) and one longer (1.47 Å) S–O bond length. The S–F bond length is 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+0.25+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+0.25+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+0.25+ atom. F1- is bonded in a single-bond geometry to one S+0.25+ atom.
DOI: 10.17188/1268947
title: Materials Data on H2CO by Materials Project

description: CH2O crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four 1,3,5,7,9-pentaoxecane molecules. there are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded to two equivalent H and two equivalent O2- atoms to form corner-sharing CH2O2 tetrahedra. Both C–H bond lengths are 1.10 Å. Both C–O bond lengths are 1.42 Å. In the second C2+ site, C2+ is bonded to two H and two O2- atoms to form corner-sharing CH2O2 tetrahedra. Both C–H bond lengths are 1.10 Å. There is one shorter (1.41 Å) and one longer (1.43 Å) C–O bond length. In the third C2+ site, C2+ is bonded to two H and two O2- atoms to form corner-sharing CH2O2 tetrahedra. Both C–H bond lengths are 1.10 Å. There is one shorter (1.42 Å) and one longer (1.43 Å) C–O bond length. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C2+ atom. In the second H site, H is bonded in a single-bond geometry to one C2+ atom. In the third H site, H is bonded in a single-bond geometry to one C2+ atom. In the fourth H site, H is bonded in a single-bond geometry to one C2+ atom. In the fifth H site, H is bonded in a single-bond geometry to one C2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent C2+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two C2+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two C2+ atoms.
DOI: 10.17188/1268948
title: Materials Data on Tm2Ru2O7 by Materials Project

description: Tm2Ru2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.19 Å) and six longer (2.43 Å) Tm–O bond lengths. Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ru–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Ru4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Ru2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra.
DOI: 10.17188/1268949
title: Materials Data on K2Nd2IrO7 by Materials Project

description: K2Nd2IrO7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six equivalent O atoms. There are three shorter (2.70 Å) and three longer (2.83 Å) K–O bond lengths. Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.67 Å. Ir is bonded in an octahedral geometry to six equivalent O atoms. All Ir–O bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nd atoms. In the second O site, O is bonded in a 5-coordinate geometry to two equivalent K, two equivalent Nd, and one Ir atom.
DOI: 10.17188/1268950
title: Materials Data on SrNiF6 by Materials Project

description: SrNiF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent F1- atoms to form SrF12 cuboctahedra that share corners with six equivalent NiF6 octahedra, edges with six equivalent SrF12 cuboctahedra, and faces with two equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are six shorter (2.68 Å) and six longer (2.75 Å) Sr–F bond lengths. Ni4+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent SrF12 cuboctahedra and faces with two equivalent SrF12 cuboctahedra. All Ni–F bond lengths are 1.80 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one Ni4+ atom.
DOI: 10.17188/1268951
title: Materials Data on Sr4GaN3O by Materials Project

description: Sr4GaN3O crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sr–N bond distances ranging from 2.57–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of Sr–N bond distances ranging from 2.50–2.97 Å. There are one shorter (2.52 Å) and one longer (2.71 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three N3- and three equivalent O2- atoms. There are a spread of Sr–N bond distances ranging from 2.57–2.82 Å. There are a spread of Sr–O bond distances ranging from 2.62–3.26 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N3- and one O2- atom to form distorted SrN5O octahedra that share corners with four equivalent SrN5O octahedra and edges with four equivalent SrN6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Sr–N bond distances ranging from 2.48–2.97 Å. The Sr–O bond length is 2.93 Å. Ga3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Ga–N bond distances ranging from 1.90–1.93 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ga3+ atom. In the second N3- site, N3- is bonded to five Sr2+ and one Ga3+ atom to form a mixture of edge and corner-sharing NSr5Ga octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the third N3- site, N3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ga3+ atom. O2- is bonded in a 6-coordinate geometry to six Sr2+ atoms.
DOI: 10.17188/1268952
title: Materials Data on NaClO3 by Materials Project

description: NaClO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six equivalent O atoms. There are three shorter (2.47 Å) and three longer (2.48 Å) Na–O bond lengths. O is bonded in a distorted T-shaped geometry to two equivalent Na and one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.
DOI: 10.17188/1268953
title: Materials Data on RbTb(PO3)4 by Materials Project

description: RbTb(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 2.96–3.53 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.47 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 is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the third 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 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 bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Tb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Tb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Tb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Tb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Tb3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. 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 single-bond geometry to one Rb1+, one Tb3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Tb3+, and one P5+ atom.
DOI: 10.17188/1268954
title: Materials Data on H6C3SN3O2F3 by Materials Project

description: C3N3H6SO2F3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four C3N3H6SO2F3 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one SN2O2 tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C4+ site, C4+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The C–N bond length is 1.48 Å. All C–F bond lengths are 1.35 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one N3- and one S2- atom. The N–N bond length is 1.24 Å. The N–S bond length is 1.81 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one C4+ and one N3- atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to two equivalent C4+ and one S2- atom. The N–S bond length is 1.62 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded to two N3- and two equivalent O2- atoms to form SN2O2 tetrahedra that share corners with two equivalent CH3N tetrahedra. Both S–O bond lengths are 1.44 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1268955
title: Materials Data on Na2Ca3Al2F14 by Materials Project

description: Na2Ca3Al2F14 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.22–2.60 Å. Ca2+ is bonded to eight F1- atoms to form distorted CaF8 hexagonal bipyramids that share corners with two equivalent AlF6 octahedra, edges with four equivalent CaF8 hexagonal bipyramids, and edges with two equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ca–F bond distances ranging from 2.35–2.51 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three equivalent CaF8 hexagonal bipyramids and edges with three equivalent CaF8 hexagonal bipyramids. There is three shorter (1.81 Å) and three longer (1.85 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Na1+ and three equivalent Ca2+ atoms to form corner-sharing FNaCa3 tetrahedra. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom.
DOI: 10.17188/1268956
title: Materials Data on SrGeO3 by Materials Project

description: SrGeO3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.96 Å. Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.81 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Ge4+ atom.
DOI: 10.17188/1268957
title: Materials Data on YbPS4 by Materials Project

description: YbPS4 is Zircon-like structured and crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to eight S2- atoms to form distorted YbS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are a spread of Yb–S bond distances ranging from 2.93–2.99 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.90–3.07 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent YbS8 hexagonal bipyramids. All P–S bond lengths are 2.04 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb3+ and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Yb3+ and one P5+ atom. The S–P bond length is 2.04 Å. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb3+ and one P5+ atom. The S–P bond length is 2.04 Å. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Yb3+ and one P5+ atom.
DOI: 10.17188/1268958
title: Materials Data on CaIrO3 by Materials Project

description: CaIrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.70 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are two shorter (2.04 Å) and four longer (2.05 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ir4+ atoms to form distorted corner-sharing OCa2Ir2 trigonal pyramids.
DOI: 10.17188/1268959
title: Materials Data on BaHg2(ClO)2 by Materials Project

description: BaHg2(OCl)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ba–O bond lengths are 2.80 Å. There are a spread of Ba–Cl bond distances ranging from 3.20–3.77 Å. Hg2+ is bonded in a distorted linear geometry to two equivalent O2- and four Cl1- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Hg–O bond lengths. There are two shorter (3.10 Å) and two longer (3.17 Å) Hg–Cl bond lengths. O2- is bonded to two equivalent Ba2+ and two equivalent Hg2+ atoms to form a mixture of distorted edge and corner-sharing OBa2Hg2 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four equivalent Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and four equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms.
DOI: 10.17188/1268960
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.64 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1268961
title: Materials Data on RbAu(SO4)2 by Materials Project

description: RbAu(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with four equivalent SO4 tetrahedra, edges with four equivalent RbO12 cuboctahedra, edges with four equivalent SO4 tetrahedra, and faces with two equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.10–3.36 Å. Au3+ is bonded in a square co-planar geometry to four O2- atoms. All Au–O bond lengths are 2.04 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent RbO12 cuboctahedra and edges with two equivalent RbO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Au3+, and one S6+ atom.
DOI: 10.15468/uaxc8k
title: The first Afrotropical species of Porophila Dybas (Coleoptera, Ptiliidae)

description: This dataset contains the digitized treatments in Plazi based on the original journal article Usa, Paweł Jałoszyński (2020): The first Afrotropical species of Porophila Dybas (Coleoptera, Ptiliidae). Zootaxa 4845 (1): 133-145, DOI: https://doi.org/10.11646/zootaxa.4845.1.11
DOI: 10.17188/1268962
title: Materials Data on Ba2B5ClO9 by Materials Project

description: Ba2B5O9Cl crystallizes in the orthorhombic Pnn2 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 seven O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.07 Å. There are one shorter (3.12 Å) and one longer (3.16 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.14 Å. There are one shorter (3.08 Å) and one longer (3.16 Å) Ba–Cl bond lengths. There are five 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 1.47–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fifth 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 1.46–1.53 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ba2+ and two B3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.