cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283751
title: Materials Data on KCaNb2O6F by Materials Project

description: KCaNb2O6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded to six O2- and two equivalent F1- atoms to form distorted KO6F2 hexagonal bipyramids that share edges with two equivalent KO6F2 hexagonal bipyramids, edges with four equivalent CaO6F2 hexagonal bipyramids, and edges with six NbO6 octahedra. There are two shorter (2.78 Å) and four longer (2.80 Å) K–O bond lengths. Both K–F bond lengths are 2.50 Å. Ca2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with two equivalent CaO6F2 hexagonal bipyramids, edges with four equivalent KO6F2 hexagonal bipyramids, and edges with six NbO6 octahedra. There are four shorter (2.69 Å) and two longer (2.73 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.18 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent CaO6F2 hexagonal bipyramids, and edges with four equivalent KO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–40°. There are two shorter (2.01 Å) and four longer (2.03 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent KO6F2 hexagonal bipyramids, and edges with four equivalent CaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–43°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Ca2+, and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. F1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing FK2Ca2 tetrahedra.
DOI: 10.17188/1283752
title: Materials Data on NaGa(SiO3)2 by Materials Project

description: NaGa(SiO3)2 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.84 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.12 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent GaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ga3+, and one Si4+ atom.
DOI: 10.17188/1283754
title: Materials Data on Na2ZrSi4O11 by Materials Project

description: Na2ZrSi4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.08 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are two shorter (2.38 Å) and two longer (2.52 Å) Na–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.16 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 two equivalent ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–41°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Zr4+, and one Si4+ atom.
DOI: 10.17188/1283756
title: Materials Data on Cs5Te3H4NCl18 by Materials Project

description: Cs5(TeCl6)3NH4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional and consists of one ammonium molecule and one Cs5(TeCl6)3 framework. In the Cs5(TeCl6)3 framework, there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with three equivalent CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with three equivalent CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. In the fourth Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. There are nine shorter (3.76 Å) and three longer (3.77 Å) Cs–Cl bond lengths. In the fifth Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. There are nine shorter (3.76 Å) and three longer (3.77 Å) Cs–Cl bond lengths. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with five CsCl12 cuboctahedra. All Te–Cl bond lengths are 2.58 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with eight CsCl12 cuboctahedra. All Te–Cl bond lengths are 2.58 Å. In the third Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with seven CsCl12 cuboctahedra. All Te–Cl bond lengths are 2.58 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Te4+ atom.
DOI: 10.17188/1283758
title: Materials Data on K2Ca2C2O3F2 by Materials Project

description: K2Ca2C2O3F2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to three O2- and three equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.80–2.92 Å. There are a spread of K–F bond distances ranging from 2.76–2.82 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to three O2- and two equivalent F1- atoms to form corner-sharing CaO3F2 trigonal bipyramids. There are one shorter (2.35 Å) and two longer (2.39 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.28 Å. In the second Ca2+ site, Ca2+ is bonded to three O2- and two equivalent F1- atoms to form distorted corner-sharing CaO3F2 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.55 Å. Both Ca–F bond lengths are 2.34 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.31 Å) and one longer (1.32 Å) C–O bond length. In the second C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ca2+, and one C1+ atom. In the second O2- site, O2- is bonded to two equivalent K1+, two equivalent Ca2+, and one C1+ atom to form distorted OK2Ca2C trigonal bipyramids that share corners with two equivalent OK2Ca2C trigonal bipyramids, corners with two equivalent FK3Ca2 trigonal bipyramids, and edges with four equivalent FK3Ca2 trigonal bipyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ca2+, and one C1+ atom. F1- is bonded to three equivalent K1+ and two Ca2+ atoms to form FK3Ca2 trigonal bipyramids that share a cornercorner with one OK2Ca2C trigonal bipyramid, corners with eight equivalent FK3Ca2 trigonal bipyramids, and edges with two equivalent OK2Ca2C trigonal bipyramids.
DOI: 10.17188/1283759
title: Materials Data on Ba3Y2Cu2PtO10 by Materials Project

description: Y2Ba3Cu2PtO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.74 Å) and four longer (2.75 Å) Ba–O bond lengths. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share edges with two equivalent YO7 pentagonal bipyramids and a faceface with one PtO6 octahedra. There are a spread of Y–O bond distances ranging from 2.27–2.53 Å. Pt6+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with two equivalent YO7 pentagonal bipyramids. There are two shorter (2.04 Å) and four longer (2.06 Å) Pt–O bond lengths. Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, one Y3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing OBa3YCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two equivalent Y3+, and one Cu1+ atom. In the third O2- site, O2- is bonded to three Ba2+, one Y3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing OBa3YCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–74°.
DOI: 10.17188/1283760
title: Materials Data on Pr2C3 by Materials Project

description: Pr2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine equivalent C2- atoms. There are a spread of Pr–C bond distances ranging from 2.66–2.96 Å. C2- is bonded in a 5-coordinate geometry to six equivalent Pr3+ and one C2- atom. The C–C bond length is 1.33 Å.
DOI: 10.17188/1283761
title: Materials Data on Cr(CO)6 by Materials Project

description: Cr(CO)6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Cr(CO)6 clusters. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are one shorter (2.00 Å) and five longer (2.02 Å) Cr–O bond lengths. There are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Cr3+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Cr3+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Cr3+ and one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Cr3+ and one C+1.50+ atom.
DOI: 10.17188/1283762
title: Materials Data on PWC5Br3O5 by Materials Project

description: W(CO)5PBr3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules, four phosphorus tribromide molecules, and four tungsten molecules.
DOI: 10.17188/1283765
title: Materials Data on Mn2InC10IO10 by Materials Project

description: (Mn(CO)5)2InI crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one InI cluster and four Mn(CO)5 clusters. In the InI cluster, In1+ is bonded in an L-shaped geometry to two equivalent I1- atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) In–I bond lengths. I1- is bonded in a 2-coordinate geometry to two equivalent In1+ atoms. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There is one shorter (1.82 Å) and four longer (1.86 Å) Mn–C bond length. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.81–1.87 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.
DOI: 10.17188/1283766
title: Materials Data on MnC4BrO4 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: 10.17188/1283767
title: Materials Data on Cu2WO4 by Materials Project

description: Cu2WO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–2.12 Å. In the second W6+ site, W6+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.84–2.03 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (1.92 Å) and one longer (2.37 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.89 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.80–2.42 Å. In the fourth Cu1+ site, Cu1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one W6+ and two Cu1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Cu1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two W6+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one W6+ and two equivalent Cu1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Cu1+ atom.
DOI: 10.17188/1283768
title: Materials Data on Mn2InC10BrO10 by Materials Project

description: (Mn(CO)5)2InBr crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one InBr cluster and four Mn(CO)5 clusters. In the InBr cluster, In1+ is bonded in an L-shaped geometry to two equivalent Br1- atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) In–Br bond lengths. Br1- is bonded in a distorted water-like geometry to two equivalent In1+ atoms. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.81–1.87 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In two of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.86 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.