cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707069
title: Materials Data on EuIn2Ni9 by Materials Project

description: EuNi9In2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent In atoms. There are eight shorter (3.05 Å) and eight longer (3.30 Å) Eu–Ni bond lengths. All Eu–In bond lengths are 3.29 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Eu, seven Ni, and three equivalent In atoms to form distorted NiEu2In3Ni7 cuboctahedra that share corners with eighteen NiEu2In3Ni7 cuboctahedra, edges with nine NiEu2In2Ni8 cuboctahedra, and faces with twenty NiEu2In3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.53 Å. There are one shorter (2.64 Å) and two longer (2.82 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded to two equivalent Eu, eight Ni, and two equivalent In atoms to form a mixture of distorted edge, face, and corner-sharing NiEu2In2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.65 Å. Both Ni–In bond lengths are 2.85 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent In atoms to form NiIn4Ni8 cuboctahedra that share corners with sixteen NiEu2In2Ni8 cuboctahedra, edges with two equivalent NiIn4Ni8 cuboctahedra, and faces with twenty NiEu2In3Ni7 cuboctahedra. All Ni–In bond lengths are 2.85 Å. In is bonded in a 12-coordinate geometry to two equivalent Eu, twelve Ni, and one In atom. The In–In bond length is 2.93 Å.
DOI: 10.17188/1707070
title: Materials Data on CsSm(MoO4)2 by Materials Project

description: CsSm(MoO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.58 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.58 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sm3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Sm3+, and one Mo6+ atom.
DOI: 10.17188/1707071
title: Materials Data on KHC(NO)2 by Materials Project

description: KCH(NO)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to four equivalent N1- and six equivalent O2- atoms. There are two shorter (3.10 Å) and two longer (3.22 Å) K–N bond lengths. There are a spread of K–O bond distances ranging from 2.81–2.98 Å. C4+ is bonded in a trigonal planar geometry to two equivalent N1- and one H1+ atom. Both C–N bond lengths are 1.35 Å. The C–H bond length is 1.10 Å. N1- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one C4+, and one O2- atom. The N–O bond length is 1.28 Å. H1+ is bonded in a single-bond geometry to one C4+ atom. O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one N1- atom.
DOI: 10.17188/1707072
title: Materials Data on CaLaFeNiO6 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: 10.17188/1707074
title: Materials Data on Mn4SiTeBr2O7 by Materials Project

description: Mn4SiTeO7Br2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Mn4SiTeO7Br2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are two shorter (2.11 Å) and one longer (2.81 Å) Mn–O bond lengths. There are a spread of Mn–Br bond distances ranging from 2.59–3.01 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.41 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.36 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.92 Å) and one longer (1.94 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Mn2+ and one Si4+ atom to form distorted edge-sharing OMn3Si tetrahedra. In the fourth O2- site, O2- is bonded to three Mn2+ and one Te4+ atom to form distorted OMn3Te trigonal pyramids that share a cornercorner with one OMn3Te trigonal pyramid, an edgeedge with one OMn3Si tetrahedra, and an edgeedge with one OMn3Te trigonal pyramid. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn2+ and one Si4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Mn2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mn2+ atom.
DOI: 10.17188/1707075
title: Materials Data on GaHg3 by Materials Project

description: Hg3Ga is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Ga atoms. All Hg–Hg bond lengths are 3.20 Å. All Hg–Ga bond lengths are 3.20 Å. In the second Hg site, Hg is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Hg atoms.
DOI: 10.17188/1707076
title: Materials Data on KCeF4 by Materials Project

description: KCeF4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.71 Å. Ce3+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Ce–F bond lengths are 2.44 Å. F1- is bonded to two equivalent K1+ and two equivalent Ce3+ atoms to form a mixture of edge and corner-sharing FK2Ce2 tetrahedra.
DOI: 10.17188/1707077
title: Materials Data on HgH12C12S2(NO2)2 by Materials Project

description: HgC4(SO)2(C3NH6)2(CO)2 crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of thirty-two formaldehyde molecules, thirty-two trimethylamine molecules, and sixteen HgC4(SO)2 clusters. In each HgC4(SO)2 cluster, Hg2+ is bonded in a square co-planar geometry to two equivalent S2- and two equivalent O2- atoms. Both Hg–S bond lengths are 2.45 Å. Both Hg–O bond lengths are 2.86 Å. There are two inequivalent C+0.33+ sites. In the first C+0.33+ site, C+0.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.24 Å. In the second C+0.33+ site, C+0.33+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.70 Å. S2- is bonded in a water-like geometry to one Hg2+ and one C+0.33+ atom. O2- is bonded in a distorted single-bond geometry to one Hg2+ and one C+0.33+ atom.
DOI: 10.17188/1707078
title: Materials Data on Zr6Be15Cu8 by Materials Project

description: Be15Zr6Cu8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to four equivalent Be, four equivalent Zr, and four equivalent Cu atoms to form distorted BeZr4Be4Cu4 cuboctahedra that share corners with twelve BeZr3Be6Cu3 cuboctahedra and faces with sixteen BeZr4Be4Cu4 cuboctahedra. All Be–Be bond lengths are 2.29 Å. All Be–Zr bond lengths are 2.84 Å. All Be–Cu bond lengths are 2.43 Å. In the second Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Be–Cu bond lengths are 2.39 Å. In the third Be site, Be is bonded to six Be, three equivalent Zr, and three equivalent Cu atoms to form distorted BeZr3Be6Cu3 cuboctahedra that share corners with twelve BeZr4Be4Cu4 cuboctahedra and faces with twelve BeZr3Be6Cu3 cuboctahedra. All Be–Be bond lengths are 2.32 Å. All Be–Zr bond lengths are 2.81 Å. All Be–Cu bond lengths are 2.39 Å. Zr is bonded in a 12-coordinate geometry to eight Be and four equivalent Cu atoms. All Zr–Cu bond lengths are 2.75 Å. Cu is bonded in a 10-coordinate geometry to seven Be and three equivalent Zr atoms.
DOI: 10.17188/1707080
title: Materials Data on K2RuO5 by Materials Project

description: K2RuO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.68–3.09 Å. In the second K site, K is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.66–3.18 Å. Ru is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Ru–O bond distances ranging from 1.77–1.84 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three K and one Ru atom. In the second O site, O is bonded in a 5-coordinate geometry to four K and one Ru atom. In the third O site, O is bonded in a 1-coordinate geometry to two K and one Ru atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three K and one Ru atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three K and one Ru atom.
DOI: 10.17188/1707081
title: Materials Data on Yb3Sc2Al3O12 by Materials Project

description: Yb3Sc2Al3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.49 Å) Yb–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Sc–O bond lengths are 2.10 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Al–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+, one Sc3+, and one Al3+ atom.
DOI: 10.17188/1707082
title: Materials Data on VP2O7 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: 10.17188/1707083
title: Materials Data on Li4MnO2F3 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: 10.17188/1707084
title: Materials Data on SrTl3 by Materials Project

description: SrTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Tl atoms to form a mixture of face and corner-sharing SrTl12 cuboctahedra. All Sr–Tl bond lengths are 3.55 Å. Tl is bonded in a distorted square co-planar geometry to four equivalent Sr atoms.
DOI: 10.17188/1707085
title: Materials Data on Cs2NiAs2 by Materials Project

description: Cs2NiAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent As2- atoms. There are four shorter (3.75 Å) and two longer (3.85 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six equivalent As2- atoms. There are two shorter (3.59 Å) and four longer (3.95 Å) Cs–As bond lengths. Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As2- atoms. All Ni–As bond lengths are 2.37 Å. As2- is bonded in a 2-coordinate geometry to six Cs1+, two equivalent Ni2+, and one As2- atom. The As–As bond length is 2.43 Å.
DOI: 10.17188/1707086
title: Materials Data on Os4C12SO12 by Materials Project

description: Os(CO)3Os3C9SO9 is Cubic alpha N2-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Os(CO)3 clusters and two Os3C9SO9 clusters. In each Os(CO)3 cluster, Os+1.50- is bonded in a 3-coordinate geometry to three C+2.67+ atoms. There is two shorter (1.88 Å) and one longer (1.92 Å) Os–C bond length. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In each Os3C9SO9 cluster, there are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. There are a spread of Os–C bond distances ranging from 1.88–1.92 Å. The Os–S bond length is 2.37 Å. In the second Os+1.50- site, Os+1.50- is bonded in a distorted trigonal pyramidal geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.43 Å. There are five inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. S2- is bonded in a 4-coordinate geometry to three Os+1.50- atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom.
DOI: 10.17188/1707087
title: Materials Data on GdAs2Au by Materials Project

description: GdAuAs2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Gd–As bond distances ranging from 2.96–3.17 Å. Au3+ is bonded to four equivalent As3- atoms to form a mixture of distorted corner and edge-sharing AuAs4 tetrahedra. There are two shorter (2.80 Å) and two longer (2.82 Å) Au–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent Au3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to four equivalent Gd3+ and three equivalent As3- atoms. There are one shorter (2.60 Å) and two longer (2.87 Å) As–As bond lengths.
DOI: 10.17188/1707088
title: Materials Data on LiMnPCO7 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: 10.17188/1707090
title: Materials Data on Sm3Ge13Rh4 by Materials Project

description: Sm3Rh4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Rh and twelve equivalent Ge atoms. All Sm–Rh bond lengths are 3.21 Å. There are eight shorter (3.16 Å) and four longer (3.23 Å) Sm–Ge bond lengths. Rh is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Ge atoms. All Rh–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Sm, two equivalent Rh, and two Ge atoms. There are one shorter (2.71 Å) and one longer (3.12 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1707091
title: Materials Data on Ba(NbN2)2 by Materials Project

description: Ba(NbN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve N3- atoms to form BaN12 cuboctahedra that share corners with twelve equivalent NbN4 trigonal pyramids and edges with six equivalent NbN4 trigonal pyramids. There are six shorter (3.15 Å) and six longer (3.44 Å) Ba–N bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.37 Å. Nb5+ is bonded to four N3- atoms to form distorted NbN4 trigonal pyramids that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent NbN4 trigonal pyramids, and an edgeedge with one BaN12 cuboctahedra. There are a spread of Nb–N bond distances ranging from 1.94–2.01 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two equivalent Nb5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1707092
title: Materials Data on Li4Ti3Nb2Ni3O16 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: 10.17188/1707093
title: Materials Data on Co2O3F 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: 10.17188/1707094
title: Materials Data on LiV2O2F3 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: 10.17188/1707095
title: Materials Data on SrCd3S4 by Materials Project

description: SrCd3S4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent S2- atoms to form SrS6 octahedra that share corners with six equivalent CdS6 octahedra, edges with six equivalent SrS6 octahedra, and edges with six equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Sr–S bond lengths are 2.95 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three equivalent SrS6 octahedra, corners with three equivalent CdS6 octahedra, edges with three equivalent SrS6 octahedra, and edges with nine CdS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (2.77 Å) and three longer (2.79 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing CdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–S bond lengths are 2.79 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Sr2+ and three equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SSr3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S2- site, S2- is bonded to six Cd2+ atoms to form a mixture of edge and corner-sharing SCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1707096
title: Materials Data on Li7Mn5O12 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: 10.17188/1707097
title: Materials Data on Li2V2P7HO24 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: 10.17188/1707098
title: Materials Data on Er3Fe5O12 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: 10.17188/1707101
title: Materials Data on Co(ClO3)2 by Materials Project

description: Co(O2Cl)2O2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two oxygen molecules and two Co(O2Cl)2 clusters. In each Co(O2Cl)2 cluster, Co is bonded in a distorted octahedral geometry to four equivalent O and two equivalent Cl atoms. All Co–O bond lengths are 1.76 Å. Both Co–Cl bond lengths are 2.26 Å. O is bonded in a single-bond geometry to one Co atom. Cl is bonded in a single-bond geometry to one Co atom.