cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272283
title: Materials Data on Rb2U(N2O7)2 by Materials Project

description: Rb2U(N2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.31 Å. U6+ is bonded in a distorted linear geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.57 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one U6+, and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one U6+, and one N5+ atom.
DOI: 10.17188/1272284
title: Materials Data on SrMn2(PO4)2 (SG:2) 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: 10.17188/1272285
title: Materials Data on K(TeO3)2 by Materials Project

description: K(TeO3)2 crystallizes in the monoclinic C2/m 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 2.94–3.16 Å. In the second K site, K is bonded in a 1-coordinate geometry to three O atoms. There are one shorter (2.54 Å) and two longer (2.91 Å) K–O bond lengths. There are five inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.83 Å) and four longer (2.05 Å) Te–O bond length. In the second Te site, Te is bonded to five O atoms to form corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Te–O bond distances ranging from 1.96–2.28 Å. In the third Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent TeO6 octahedra and corners with two equivalent TeO5 square pyramids. The corner-sharing octahedral tilt angles are 46°. All Te–O bond lengths are 1.95 Å. In the fourth Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two equivalent TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. In the fifth Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two equivalent TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Te atoms. In the second O site, O is bonded in a 2-coordinate geometry to one K and two Te atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Te atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Te atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one K and two Te atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two K and two Te atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Te atoms.
DOI: 10.17188/1272287
title: Materials Data on Eu3OsO7 by Materials Project

description: Eu3OsO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.78 Å) Eu–O bond lengths. In the second Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.28–2.86 Å. Os5+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There is two shorter (1.92 Å) and four longer (1.93 Å) Os–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Eu3+ and two equivalent Os5+ atoms. In the second O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Os5+ atom.
DOI: 10.17188/1272288
title: Materials Data on CsAlAgF6 by Materials Project

description: CsAgAlF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.13–3.22 Å. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ag–F bond distances ranging from 2.08–2.37 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Al–F bond distances ranging from 1.82–1.86 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+, one Ag2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Ag2+, and one Al3+ atom.
DOI: 10.17188/1272289
title: Materials Data on Sb2Pt by Materials Project

description: PtSb2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Pt2- is bonded to six equivalent Sb1+ atoms to form corner-sharing PtSb6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Pt–Sb bond lengths are 2.71 Å. Sb1+ is bonded in a trigonal planar geometry to three equivalent Pt2- atoms.
DOI: 10.17188/1272290
title: Materials Data on TmB2Ru3 by Materials Project

description: TmRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to two equivalent Tm, twelve equivalent Ru, and six equivalent B atoms. Both Tm–Tm bond lengths are 3.03 Å. All Tm–Ru bond lengths are 3.13 Å. All Tm–B bond lengths are 3.17 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Tm and four equivalent B atoms. All Ru–B bond lengths are 2.19 Å. B is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Ru atoms.
DOI: 10.17188/1272291
title: Materials Data on Cs11O3 by Materials Project

description: Cs11O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Cs11O3 clusters. there are eleven inequivalent Cs sites. In the first Cs site, Cs is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.03 Å. In the second Cs site, Cs is bonded in a single-bond geometry to one O atom. The Cs–O bond length is 2.78 Å. In the third Cs site, Cs is bonded in an L-shaped geometry to two O atoms. There are one shorter (2.97 Å) and one longer (2.99 Å) Cs–O bond lengths. In the fourth Cs site, Cs is bonded in a single-bond geometry to one O atom. The Cs–O bond length is 2.74 Å. In the fifth Cs site, Cs is bonded in a single-bond geometry to one O atom. The Cs–O bond length is 2.75 Å. In the sixth Cs site, Cs is bonded in a single-bond geometry to one O atom. The Cs–O bond length is 2.81 Å. In the seventh Cs site, Cs is bonded in a single-bond geometry to one O atom. The Cs–O bond length is 2.79 Å. In the eighth Cs site, Cs is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.00 Å. In the ninth Cs site, Cs is bonded in a single-bond geometry to one O atom. The Cs–O bond length is 2.81 Å. In the tenth Cs site, Cs is bonded in an L-shaped geometry to two O atoms. There are one shorter (2.96 Å) and one longer (3.01 Å) Cs–O bond lengths. In the eleventh Cs site, Cs is bonded in an L-shaped geometry to two O atoms. There are one shorter (2.96 Å) and one longer (2.99 Å) Cs–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to six Cs atoms to form face-sharing OCs6 octahedra. In the second O site, O is bonded to six Cs atoms to form face-sharing OCs6 octahedra. In the third O site, O is bonded to six Cs atoms to form face-sharing OCs6 octahedra.
DOI: 10.17188/1272292
title: Materials Data on K2Th(MoO4)3 (SG:15) 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: 10.17188/1272293
title: Materials Data on CSNF5 by Materials Project

description: CNSF5 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CNSF5 clusters. C4+ is bonded in a single-bond geometry to one N3+ atom. The C–N bond length is 1.19 Å. N3+ is bonded in a linear geometry to one C4+ and one S2- atom. The N–S bond length is 1.69 Å. S2- is bonded in an octahedral geometry to one N3+ and five F1- atoms. All S–F bond lengths are 1.60 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1272294
title: Materials Data on Ba2FeCoF9 (SG:14) 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: 10.17188/1272295
title: Materials Data on BaCrO3 (SG:194) 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: 10.17188/1272296
title: Materials Data on Cs2NaTiF6 by Materials Project

description: Cs2NaTiF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NaF6 octahedra, and faces with four equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cs–F bond distances ranging from 3.12–3.21 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with twelve CsF12 cuboctahedra, faces with six CsF12 cuboctahedra, faces with four NaF6 octahedra, and faces with four TiF6 octahedra. There are a spread of Cs–F bond distances ranging from 3.16–3.22 Å. In the third Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent TiF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent TiF6 octahedra, and faces with four equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cs–F bond distances ranging from 3.17–3.39 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent TiF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one TiF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.30 Å) and three longer (2.41 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Na–F bond lengths are 2.43 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent NaF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one NaF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ti–F bond lengths. In the second Ti3+ site, Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Ti–F bond lengths are 2.01 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ti3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Ti3+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ti3+ atom.
DOI: 10.17188/1272299
title: Materials Data on XeO3 by Materials Project

description: XeO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four XeO3 clusters. Xe is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Xe–O bond distances ranging from 1.88–1.92 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Xe atom. In the second O site, O is bonded in a single-bond geometry to one Xe atom. In the third O site, O is bonded in a distorted single-bond geometry to one Xe atom.
DOI: 10.17188/1272300
title: Materials Data on Cs2Ca2Be3F12 by Materials Project

description: Cs2Ca2Be3F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to fifteen F1- atoms. There are a spread of Cs–F bond distances ranging from 3.17–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 3.13–3.40 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six F1- atoms to form CaF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.29 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded to six F1- atoms to form CaF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.29 Å) Ca–F bond lengths. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four CaF6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There is one shorter (1.56 Å) and three longer (1.57 Å) Be–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Ca2+, and one Be2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ca2+, and one Be2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Ca2+, and one Be2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Cs1+, one Ca2+, and one Be2+ atom.
DOI: 10.17188/1272301
title: Materials Data on BaDy2MnO5 (SG:62) 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: 10.17188/1272302
title: Materials Data on PO2 by Materials Project

description: PO2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four tetraphosphorus octoxide molecules. there are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.63 Å. In the second P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.65 Å) and two longer (1.70 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P4+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P4+ atom.
DOI: 10.17188/1272303
title: Materials Data on BaCrF5 (SG:19) 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: 10.17188/1272304
title: Materials Data on Cs3SbO3 by Materials Project

description: Cs3SbO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (3.15 Å) and three longer (3.26 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.89 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (3.13 Å) and three longer (3.30 Å) Cs–O bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.97 Å. O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Sb3+ atom.
DOI: 10.17188/1272305
title: Materials Data on CsK4TlO4 by Materials Project

description: CsK4TlO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with two equivalent CsO4 tetrahedra, corners with two equivalent TlO4 tetrahedra, corners with six KO4 tetrahedra, corners with six equivalent KO4 trigonal pyramids, and an edgeedge with one TlO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.95–3.27 Å. There are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.81 Å. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent TlO4 tetrahedra, corners with three equivalent CsO4 tetrahedra, corners with five KO4 tetrahedra, corners with three equivalent KO4 trigonal pyramids, and an edgeedge with one TlO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.64–2.88 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with two equivalent TlO4 tetrahedra, corners with four KO4 tetrahedra, corners with six equivalent CsO4 tetrahedra, an edgeedge with one KO4 tetrahedra, an edgeedge with one TlO4 tetrahedra, and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.65–2.81 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent TlO4 tetrahedra, corners with three equivalent CsO4 tetrahedra, corners with five KO4 tetrahedra, a cornercorner with one KO4 trigonal pyramid, an edgeedge with one TlO4 tetrahedra, and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.72–2.93 Å. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with two equivalent CsO4 tetrahedra, corners with four KO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, an edgeedge with one CsO4 tetrahedra, edges with two KO4 tetrahedra, and an edgeedge with one KO4 trigonal pyramid. There are a spread of Tl–O bond distances ranging from 2.21–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, three K1+, and one Tl3+ atom. In the second O2- site, O2- is bonded to five K1+ and one Tl3+ atom to form distorted corner-sharing OK5Tl octahedra. The corner-sharing octahedra tilt angles range from 53–71°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Cs1+, four K1+, and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Cs1+, four K1+, and one Tl3+ atom.
DOI: 10.17188/1272307
title: Materials Data on CuCClO by Materials Project

description: CuCOCl crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of one CuCOCl sheet oriented in the (0, 0, 1) direction. Cu1+ is bonded to one C2+ and three equivalent Cl1- atoms to form corner-sharing CuCCl3 tetrahedra. The Cu–C bond length is 1.80 Å. All Cu–Cl bond lengths are 2.37 Å. C2+ is bonded in a linear geometry to one Cu1+ and one O2- atom. The C–O bond length is 1.15 Å. O2- is bonded in a single-bond geometry to one C2+ atom. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu1+ atoms.