cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267418
title: Materials Data on GdTe2ClO5 by Materials Project

description: GdTe2O5Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd3+ is bonded to twelve O2- atoms to form a mixture of distorted corner and face-sharing GdO12 cuboctahedra. There are eight shorter (2.50 Å) and four longer (2.79 Å) Gd–O bond lengths. Te4+ is bonded in a 5-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are four shorter (2.08 Å) and one longer (2.21 Å) Te–O bond lengths. All Te–Cl bond lengths are 3.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+, two equivalent Te4+, and two equivalent Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing OGd2Te2Cl2 tetrahedra. Both O–Cl bond lengths are 3.37 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Gd3+ and two equivalent Te4+ atoms. Cl1- is bonded in a 8-coordinate geometry to eight equivalent Te4+ and eight equivalent O2- atoms.
DOI: 10.17188/1267419
title: Materials Data on TiZn(BiO3)2 by Materials Project

description: TiZn(BiO3)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one TiZn(BiO3)2 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.71 Å) and four longer (1.99 Å) Ti–O bond length. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.97 Å) and four longer (2.08 Å) Zn–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.24 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.75 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the second O2- site, O2- is bonded to two equivalent Zn2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OZn2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1267420
title: Materials Data on Ba8(CoO3)7 (SG:43) 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: 10.17188/1267421
title: Materials Data on Li4CO4 by Materials Project

description: Li4CO4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.86 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent LiO6 octahedra, corners with three equivalent CO4 tetrahedra, and a faceface with one CO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are three shorter (2.23 Å) and three longer (2.48 Å) Li–O bond lengths. C4+ is bonded to four O2- atoms to form CO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There is one shorter (1.37 Å) and three longer (1.43 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent Li1+ and one C4+ atom.
DOI: 10.17188/1267422
title: Materials Data on Li4CO4 by Materials Project

description: Li4CO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.13 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.12 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. All C–O bond lengths are 1.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one C4+ atom.
DOI: 10.17188/1267423
title: Materials Data on U2TeN2 by Materials Project

description: U2N2Te crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U4+ is bonded in a 4-coordinate geometry to four equivalent N3- and four equivalent Te2- atoms. All U–N bond lengths are 2.25 Å. All U–Te bond lengths are 3.41 Å. N3- is bonded to four equivalent U4+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. Te2- is bonded in a distorted body-centered cubic geometry to eight equivalent U4+ atoms.
DOI: 10.17188/1267424
title: Materials Data on KClO3 by Materials Project

description: KClO3 is Potassium chlorate-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (2.91 Å) and six longer (3.06 Å) K–O bond lengths. O is bonded in a 4-coordinate geometry to three equivalent K 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: 10.17188/1267425
title: Materials Data on LaTaN2O by Materials Project

description: LaTaON2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of La–N bond distances ranging from 2.47–2.97 Å. Both La–O bond lengths are 2.60 Å. Ta5+ is bonded to four N3- and two equivalent O2- atoms to form corner-sharing TaN4O2 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. All Ta–N bond lengths are 2.08 Å. Both Ta–O bond lengths are 2.05 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ta5+ atoms. O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1267426
title: Materials Data on K4CO4 by Materials Project

description: K4CO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.12 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.53–2.85 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.41–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to six K1+ and one C4+ atom.
DOI: 10.17188/1267427
title: Materials Data on CdBiClO2 by Materials Project

description: CdBiO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one CdBiO2Cl sheet oriented in the (1, 0, 0) direction. Cd2+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Cd–O bond distances ranging from 2.28–2.47 Å. The Cd–Cl bond length is 2.54 Å. Bi3+ is bonded in a 7-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cd2+ and one Bi3+ atom to form a mixture of corner and edge-sharing OCd3Bi tetrahedra. In the second O2- site, O2- is bonded to one Cd2+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OCdBi3 tetrahedra. Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom.
DOI: 10.17188/1267428
title: Materials Data on EuBi2ClO4 by Materials Project

description: Bi2EuO4Cl is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Eu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.45 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.26 Å. All Bi–Cl bond lengths are 3.42 Å. O2- is bonded to two equivalent Eu3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OEu2Bi2 tetrahedra. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267429
title: Materials Data on ScTa(PbO3)2 by Materials Project

description: ScTa(PbO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.10 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.00 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent ScO6 octahedra, and faces with four equivalent TaO6 octahedra. All Pb–O bond lengths are 2.90 Å. O2- is bonded in a linear geometry to one Sc3+, one Ta5+, and four equivalent Pb2+ atoms.
DOI: 10.17188/1267430
title: Materials Data on Li4CO4 by Materials Project

description: Li4CO4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.05 Å) and three longer (2.26 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.43 Å) and one longer (1.45 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six equivalent Li1+ and one C4+ atom.
DOI: 10.17188/1267431
title: Materials Data on Ba(AlSi)2 by Materials Project

description: BaAl2Si2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.29–3.62 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing AlSi4 tetrahedra. There are three shorter (2.56 Å) and one longer (2.58 Å) Al–Si bond lengths. In the second Al3+ site, Al3+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing AlSi4 tetrahedra. There are a spread of Al–Si bond distances ranging from 2.52–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four Al3+ atoms. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Al3+ atoms.
DOI: 10.17188/1267432
title: Materials Data on LuBi2IO4 by Materials Project

description: LuBi2O4I is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Lu–O bond lengths are 2.36 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.26 Å. All Bi–I bond lengths are 3.65 Å. O2- is bonded to two equivalent Lu3+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OLu2Bi2 tetrahedra. I1- is bonded in a distorted body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267433
title: Materials Data on Rb4CO4 by Materials Project

description: Rb4CO4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–3.13 Å. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.45 Å. O2- is bonded in a distorted single-bond geometry to five equivalent Rb1+ and one C4+ atom.
DOI: 10.17188/1267434
title: Materials Data on Ba2CaTeO6 by Materials Project

description: Ba2CaTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent TeO6 octahedra. All Ba–O bond lengths are 3.01 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.30 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ca2+, and one Te6+ atom.
DOI: 10.17188/1267435
title: Materials Data on PbO by Materials Project

description: PbO is TlF-II structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one PbO sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are one shorter (2.25 Å) and two longer (2.26 Å) Pb–O bond lengths. O2- is bonded in a trigonal planar geometry to three equivalent Pb2+ atoms.
DOI: 10.17188/1267436
title: Materials Data on Ba2Tl2CuO6 by Materials Project

description: Tl2Ba2CuO6 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.08 Å. Cu2+ is bonded in a square co-planar geometry to six O2- atoms. There are four shorter (1.96 Å) and two longer (2.79 Å) Cu–O bond lengths. Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Tl–O bond distances ranging from 2.02–2.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu2+, and one Tl3+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl3+ atoms to form distorted OBaTl5 octahedra that share corners with eight OBa4Cu2 octahedra and edges with eight equivalent OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 8–45°.
DOI: 10.17188/1267437
title: Materials Data on BaBeSiO4 by Materials Project

description: BaBeSiO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.29 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Be–O bond lengths are 1.63 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ba2+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Be2+, and one Si4+ atom.
DOI: 10.17188/1267438
title: Materials Data on RbClO4 by Materials Project

description: RbClO4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to twelve equivalent O atoms. All Rb–O bond lengths are 3.27 Å. O is bonded in a single-bond geometry to three equivalent Rb and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four equivalent O atoms.
DOI: 10.17188/1267439
title: Materials Data on Li4CO4 by Materials Project

description: Li4CO4 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Li4CO4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.31 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.32 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.40 Å) and two longer (1.44 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Li1+ and one C4+ atom.
DOI: 10.17188/1267440
title: Materials Data on Th(SiPd)2 by Materials Project

description: Th(PdSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded to eight equivalent Si4- atoms to form ThSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent ThSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent ThSi8 hexagonal bipyramids. All Th–Si bond lengths are 3.21 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent ThSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent ThSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.50 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Th4+, four equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.37 Å.
DOI: 10.17188/1267441
title: Materials Data on LuBi2ClO4 by Materials Project

description: LuBi2O4Cl is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Lu–O bond lengths are 2.35 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.24 Å. All Bi–Cl bond lengths are 3.40 Å. O2- is bonded to two equivalent Lu3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OLu2Bi2 tetrahedra. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267442
title: Materials Data on SmZnPO by Materials Project

description: SmZnPO crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm3+ is bonded in a 4-coordinate geometry to three equivalent P3- and four equivalent O2- atoms. All Sm–P bond lengths are 3.06 Å. There are one shorter (2.33 Å) and three longer (2.36 Å) Sm–O bond lengths. Zn2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.57 Å) Zn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Sm3+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.
DOI: 10.17188/1267443
title: Materials Data on HfO2 by Materials Project

description: HfO2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Hf–O bond lengths are 2.20 Å. O2- is bonded to four equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra.
DOI: 10.17188/1267444
title: Materials Data on K4CO4 by Materials Project

description: K4CO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.57–2.88 Å. In the second 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 2.53–2.99 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.52–2.90 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.43 Å) and two longer (1.45 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom.