cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192316
title: Materials Data on Ho2SiO5 by Materials Project

description: Ho2SiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.58 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.80 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ho3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ho3+ and one Si4+ atom.
DOI: 10.17188/1192317
title: Materials Data on Y2TeO6 by Materials Project

description: Y2TeO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent YO7 hexagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Y–O bond distances ranging from 2.28–2.52 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.63 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent YO7 hexagonal pyramids and edges with two equivalent YO7 hexagonal pyramids. There are a spread of Te–O bond distances ranging from 1.92–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Te6+ atom. In the second O2- site, O2- is bonded to three Y3+ and one Te6+ atom to form distorted corner-sharing OY3Te tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Te6+ atom.
DOI: 10.17188/1192318
title: Materials Data on BaN6 by Materials Project

description: Ba(N3)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Ba–N bond distances ranging from 2.92–3.07 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded to three equivalent Ba2+ and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NBa3N tetrahedra. The N–N bond length is 1.19 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.18 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.
DOI: 10.17188/1192319
title: Materials Data on K2YF5 by Materials Project

description: K2YF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.92 Å. Y3+ is bonded to seven F1- atoms to form distorted edge-sharing YF7 pentagonal bipyramids. There are a spread of Y–F bond distances ranging from 2.21–2.31 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Y3+ atom.
DOI: 10.17188/1192320
title: Materials Data on YTe by Materials Project

description: YTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded to six equivalent Te atoms to form a mixture of edge and corner-sharing YTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Te bond lengths are 3.09 Å. Te is bonded to six equivalent Y atoms to form a mixture of edge and corner-sharing TeY6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192321
title: Materials Data on Rb2Zr3OF12 by Materials Project

description: Rb2Zr3OF12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form face-sharing RbF12 cuboctahedra. There are six shorter (2.77 Å) and six longer (3.18 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent F1- atoms to form distorted corner-sharing RbF6 cuboctahedra. The corner-sharing octahedral tilt angles are 72°. All Rb–F bond lengths are 2.84 Å. In the third Rb1+ site, Rb1+ is bonded to six F1- atoms to form distorted RbF6 octahedra that share corners with three equivalent RbF6 cuboctahedra and a faceface with one RbF12 cuboctahedra. There are three shorter (2.87 Å) and three longer (2.95 Å) Rb–F bond lengths. Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.10 Å. There are a spread of Zr–F bond distances ranging from 2.02–2.23 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Rb1+ and two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Zr4+ atom.
DOI: 10.17188/1192322
title: Materials Data on KBaPS4 by Materials Project

description: KBaPS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.39–3.79 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.51 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, three equivalent Ba2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one P5+ atom.
DOI: 10.17188/1192323
title: Materials Data on K3Eu(PO4)2 by Materials Project

description: K3Eu(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.31 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.05 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.22 Å. Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.36–2.59 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent EuO7 pentagonal bipyramids and an edgeedge with one EuO7 pentagonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent EuO7 pentagonal bipyramids. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Eu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Eu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Eu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Eu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Eu3+, and one P5+ atom.
DOI: 10.17188/1192324
title: Materials Data on U2Ti by Materials Project

description: U2Ti crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U is bonded in a distorted q6 geometry to five equivalent U and six equivalent Ti atoms. There are three shorter (2.76 Å) and two longer (2.80 Å) U–U bond lengths. All U–Ti bond lengths are 3.10 Å. Ti is bonded in a 2-coordinate geometry to twelve equivalent U and two equivalent Ti atoms. Both Ti–Ti bond lengths are 2.80 Å.
DOI: 10.17188/1192325
title: Materials Data on SrTlPS4 by Materials Project

description: SrTlPS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.00–3.46 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.21–3.54 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Tl1+, and one P5+ atom. In the second S2- site, S2- is bonded to one Sr2+, three equivalent Tl1+, and one P5+ atom to form a mixture of distorted edge and corner-sharing SSrTl3P trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Tl1+, and one P5+ atom.
DOI: 10.17188/1192326
title: Materials Data on ScSnPd by Materials Project

description: ScPdSn crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to five Pd and six equivalent Sn atoms. There are a spread of Sc–Pd bond distances ranging from 2.88–3.03 Å. There are a spread of Sc–Sn bond distances ranging from 3.09–3.26 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Sn atoms. All Pd–Sn bond lengths are 2.75 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Sn atoms. All Pd–Sn bond lengths are 2.77 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Sc and four Pd atoms.
DOI: 10.17188/1192327
title: Materials Data on ErSiPd by Materials Project

description: ErPdSi crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six Pd and six Si atoms. All Er–Pd bond lengths are 3.18 Å. There are four shorter (2.95 Å) and two longer (2.96 Å) Er–Si bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are two shorter (3.05 Å) and four longer (3.09 Å) Er–Pd bond lengths. There are four shorter (3.07 Å) and two longer (3.14 Å) Er–Si bond lengths. In the third Er site, Er is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are a spread of Er–Pd bond distances ranging from 2.88–3.09 Å. There are a spread of Er–Si bond distances ranging from 3.00–3.19 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Er, one Pd, and three Si atoms. The Pd–Pd bond length is 3.01 Å. There are two shorter (2.50 Å) and one longer (2.52 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Er and four Si atoms. There are a spread of Pd–Si bond distances ranging from 2.52–2.75 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Er, three Pd, and one Si atom. The Si–Si bond length is 2.57 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Er and four Pd atoms.
DOI: 10.17188/1192328
title: Materials Data on Ge3Mo5 by Materials Project

description: Mo5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 7-coordinate geometry to six Ge atoms. There are a spread of Mo–Ge bond distances ranging from 2.60–2.85 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo and four equivalent Ge atoms. Both Mo–Mo bond lengths are 2.50 Å. All Mo–Ge bond lengths are 2.67 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to eight equivalent Mo and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to ten Mo atoms.
DOI: 10.17188/1192329
title: Materials Data on CsCuSe4 by Materials Project

description: CsCuSe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven Se+0.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.19 Å. Cu1+ is bonded to four Se+0.50- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.47 Å. There are four inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Se+0.50- atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Se–Se bond lengths. In the second Se+0.50- site, Se+0.50- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Cu1+, and one Se+0.50- atom. In the third Se+0.50- site, Se+0.50- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Cu1+, and one Se+0.50- atom. In the fourth Se+0.50- site, Se+0.50- is bonded in a distorted water-like geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1192330
title: Materials Data on SrIrO3 by Materials Project

description: SrIrO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.03 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Ir–O bond distances ranging from 2.00–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Sr2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Ir4+ atoms to form a mixture of distorted corner and face-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ir4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and two Ir4+ atoms.
DOI: 10.17188/1192331
title: Materials Data on VNi3 by Materials Project

description: Ni3V is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. V is bonded to twelve Ni atoms to form VNi12 cuboctahedra that share corners with four equivalent VNi12 cuboctahedra, corners with eight equivalent NiV4Ni8 cuboctahedra, edges with eight equivalent VNi12 cuboctahedra, edges with sixteen equivalent NiV4Ni8 cuboctahedra, faces with four equivalent VNi12 cuboctahedra, and faces with fourteen NiV4Ni8 cuboctahedra. There are four shorter (2.49 Å) and eight longer (2.52 Å) V–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent V and eight Ni atoms to form NiV4Ni8 cuboctahedra that share corners with twelve equivalent NiV4Ni8 cuboctahedra, edges with eight equivalent VNi12 cuboctahedra, edges with sixteen NiV4Ni8 cuboctahedra, faces with four equivalent VNi12 cuboctahedra, and faces with fourteen NiV4Ni8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.52 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent V and eight equivalent Ni atoms to form NiV4Ni8 cuboctahedra that share corners with four equivalent NiV4Ni8 cuboctahedra, corners with eight equivalent VNi12 cuboctahedra, edges with twenty-four NiV4Ni8 cuboctahedra, faces with six equivalent VNi12 cuboctahedra, and faces with twelve NiV4Ni8 cuboctahedra.
DOI: 10.17188/1192332
title: Materials Data on In2P2O7 by Materials Project

description: In2P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of In–O bond distances ranging from 2.80–2.94 Å. In the second In2+ site, In2+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two In2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two In2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one In2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three In2+ and one P5+ atom.
DOI: 10.17188/1192333
title: Materials Data on CaNb2O6 by Materials Project

description: CaNb2O6 is Brookite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.36 Å) and two longer (2.44 Å) Ca–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Nb5+ atom.
DOI: 10.17188/1192334
title: Materials Data on Ba4Ir3O10 by Materials Project

description: Ba4Ir3O10 is Orthorhombic Perovskite-like structured and 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 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.13 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ir–O bond distances ranging from 1.98–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ir4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fifth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted corner and edge-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.