cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269944
title: Materials Data on Sb4PdC4(O2F11)2 by Materials Project

description: Pd(CO)4(Sb2F11)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Pd(CO)4 clusters and eight Sb2F11 clusters. In each Pd(CO)4 cluster, Pd2+ is bonded in a rectangular see-saw-like geometry to four C4+ atoms. There is one shorter (1.99 Å) and three longer (2.00 Å) Pd–C bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.13 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.13 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.13 Å. In the fourth C4+ site, C4+ is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In each Sb2F11 cluster, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Sb–F bond distances ranging from 1.89–2.10 Å. In the second Sb3+ site, Sb3+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Sb–F bond distances ranging from 1.88–2.06 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1269945
title: Materials Data on Ca2Mg5Si8(O11F)2 by Materials Project

description: Ca2Mg5Si8(O11F)2 is Esseneite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.80 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO4F2 octahedra. There are two shorter (2.08 Å) and two longer (2.09 Å) Mg–O bond lengths. Both Mg–F bond lengths are 2.08 Å. In the second Mg2+ site, Mg2+ is bonded to four equivalent O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six MgO4F2 octahedra. All Mg–O bond lengths are 2.08 Å. Both Mg–F bond lengths are 2.04 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. F1- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms.
DOI: 10.17188/1269946
title: Materials Data on Cs2TlBiF6 by Materials Project

description: Cs2TlBiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent TlF6 octahedra, and faces with four equivalent BiF6 octahedra. All Cs–F bond lengths are 3.52 Å. Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent BiF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.70 Å. Bi3+ is bonded to six equivalent F1- atoms to form BiF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–F bond lengths are 2.28 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Tl1+, and one Bi3+ atom.
DOI: 10.17188/1269947
title: Materials Data on K3Sn5Cl3F10 by Materials Project

description: K3Sn5Cl3F10 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two K3Sn5Cl3F10 sheets oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are six shorter (2.71 Å) and two longer (2.94 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to three Cl1- and six F1- atoms. There are one shorter (3.30 Å) and two longer (3.46 Å) K–Cl bond lengths. There are a spread of K–F bond distances ranging from 2.72–2.94 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to two equivalent Cl1- and three F1- atoms. Both Sn–Cl bond lengths are 2.89 Å. There are one shorter (2.10 Å) and two longer (2.26 Å) Sn–F bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to two equivalent Cl1- and four F1- atoms. Both Sn–Cl bond lengths are 3.18 Å. There are a spread of Sn–F bond distances ranging from 2.07–2.41 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.07–2.39 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to two equivalent K1+, four equivalent Sn2+, and two equivalent F1- atoms. Both Cl–F bond lengths are 3.24 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Sn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Sn2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Sn2+ and one Cl1- atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Sn2+ atoms. In the sixth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra.
DOI: 10.17188/1269948
title: Materials Data on Ge3Pb5O11 by Materials Project

description: Pb5Ge3O11 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four GeO4 tetrahedra and an edgeedge with one GeO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.22–2.78 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.12 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.89 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.48 Å) and three longer (2.80 Å) Pb–O bond lengths. In the fifth Pb2+ site, Pb2+ is bonded to six equivalent O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with six equivalent GeO4 tetrahedra. All Pb–O bond lengths are 2.50 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.69 Å) and three longer (3.03 Å) Pb–O bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two PbO6 pentagonal pyramids and a cornercorner with one GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.84 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. All Ge–O bond lengths are 1.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pb2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom.
DOI: 10.17188/1269949
title: Materials Data on MnPtF6 by Materials Project

description: MnPtF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent PtF6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Mn–F bond lengths are 2.12 Å. Pt4+ is bonded to six equivalent F1- atoms to form PtF6 octahedra that share corners with six equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Pt–F bond lengths are 1.98 Å. F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one Pt4+ atom.
DOI: 10.17188/1269950
title: Materials Data on Ga2Pb2S5 by Materials Project

description: Ga2Pb2S5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.34 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.66 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.93–3.68 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Ga3+ and three Pb2+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ga3+ and four Pb2+ atoms. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Ga3+ and three Pb2+ atoms. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Ga3+ and two Pb2+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Ga3+ and four Pb2+ atoms.
DOI: 10.17188/1269951
title: Materials Data on RbBe2P3O10 by Materials Project

description: RbBe2P3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.46 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.68 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 a cornercorner with one PO4 tetrahedra and corners with three equivalent BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 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 one Rb1+, one Be2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one Be2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Be2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Be2+, and one P5+ atom.
DOI: 10.17188/1269953
title: Materials Data on NbAgO3 by Materials Project

description: AgNbO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (1.96 Å) and four longer (2.06 Å) Nb–O bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Ag–O bond lengths are 2.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Nb5+ and two Ag1+ atoms to form a mixture of distorted edge and corner-sharing ONb2Ag2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Nb5+ and two Ag1+ atoms to form a mixture of distorted edge and corner-sharing ONb2Ag2 tetrahedra.
DOI: 10.17188/1269955
title: Materials Data on NbIO2 by Materials Project

description: NbO2I crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NbO2I sheets oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 5-coordinate geometry to five O2- and two equivalent I1- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.20 Å. Both Nb–I bond lengths are 2.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Nb5+ and one I1- atom. The O–I bond length is 3.02 Å. I1- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one O2- atom.
DOI: 10.17188/1269956
title: Materials Data on ZrVF6 by Materials Project

description: VZrF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent F1- atoms to form ZrF6 octahedra that share corners with six equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–F bond lengths are 2.04 Å. V2+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All V–F bond lengths are 2.11 Å. F1- is bonded in a linear geometry to one Zr4+ and one V2+ atom.
DOI: 10.17188/1269957
title: Materials Data on CaAl2B2O7 by Materials Project

description: CaAl2B2O7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Ca–O bond lengths are 2.40 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There is one shorter (1.69 Å) and three longer (1.80 Å) Al–O bond length. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one B3+ atom.
DOI: 10.17188/1269958
title: Materials Data on La2O3 by Materials Project

description: La2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.87 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.85 Å. In the third La3+ site, La3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of La–O bond distances ranging from 2.36–2.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form distorted OLa4 trigonal pyramids that share a cornercorner with one OLa6 octahedra, corners with two equivalent OLa5 square pyramids, corners with nine OLa4 tetrahedra, corners with two equivalent OLa4 trigonal pyramids, edges with three equivalent OLa5 square pyramids, and edges with two equivalent OLa4 trigonal pyramids. The corner-sharing octahedral tilt angles are 34°. In the second O2- site, O2- is bonded to five La3+ atoms to form distorted OLa5 square pyramids that share corners with seven OLa4 tetrahedra, corners with two equivalent OLa4 trigonal pyramids, edges with two equivalent OLa6 octahedra, edges with two equivalent OLa5 square pyramids, edges with three OLa4 tetrahedra, and edges with three equivalent OLa4 trigonal pyramids. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with two equivalent OLa6 octahedra, corners with two equivalent OLa5 square pyramids, corners with four OLa4 tetrahedra, corners with six equivalent OLa4 trigonal pyramids, an edgeedge with one OLa6 octahedra, edges with two equivalent OLa5 square pyramids, and an edgeedge with one OLa4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. In the fourth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one OLa6 octahedra, corners with five equivalent OLa5 square pyramids, corners with four OLa4 tetrahedra, corners with three equivalent OLa4 trigonal pyramids, edges with two equivalent OLa6 octahedra, an edgeedge with one OLa5 square pyramid, and edges with two equivalent OLa4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the fifth O2- site, O2- is bonded to six La3+ atoms to form OLa6 octahedra that share corners with six OLa4 tetrahedra, corners with two equivalent OLa4 trigonal pyramids, edges with two equivalent OLa6 octahedra, edges with four equivalent OLa5 square pyramids, and edges with six OLa4 tetrahedra.
DOI: 10.17188/1269959
title: Materials Data on Ba3Tl2Cl2O5 by Materials Project

description: Ba3Tl2O5Cl2 crystallizes in the tetragonal I4/mmm 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 four equivalent O2- and five equivalent Cl1- atoms. All Ba–O bond lengths are 2.78 Å. There are four shorter (3.32 Å) and one longer (3.43 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent TlClO5 square pyramids. There are four shorter (3.12 Å) and eight longer (3.34 Å) Ba–O bond lengths. Tl3+ is bonded to five O2- and one Cl1- atom to form distorted TlClO5 square pyramids that share corners with five equivalent TlClO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are one shorter (2.19 Å) and four longer (2.23 Å) Tl–O bond lengths. The Tl–Cl bond length is 3.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two equivalent Tl3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Tl3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Tl2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Tl3+ atom.