cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717741
title: Materials Data on Ba3InIrRuO9 by Materials Project

description: Ba3RuIrInO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent InO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.00 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are nine shorter (2.95 Å) and three longer (2.99 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent IrO6 octahedra, and faces with three equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.96–3.02 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent InO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.98 Å) and three longer (2.03 Å) Ru–O bond lengths. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent InO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.01 Å) and three longer (2.03 Å) Ir–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.15 Å) and three longer (2.17 Å) In–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Ir4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru5+, and one In3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir4+, and one In3+ atom.
DOI: 10.17188/1717743
title: Materials Data on Tl2TeH6SeO10 by Materials Project

description: Tl2H6TeSeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.80–3.06 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–3.39 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Tl1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Tl1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+, one H1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Tl1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Tl1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tl1+, one H1+, and one Se6+ atom.
DOI: 10.17188/1717744
title: Materials Data on LiCo2C2O7 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: 10.17188/1717745
title: Materials Data on SrNd4Si3O13 by Materials Project

description: SrNd4Si3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.90 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.87 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with six equivalent NdO7 pentagonal bipyramids, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.30–2.69 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NdO7 pentagonal bipyramids and an edgeedge with one NdO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Nd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Nd3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Nd3+, and one Si4+ atom.
DOI: 10.17188/1717746
title: Materials Data on MgTi2 by Materials Project

description: MgTi2 is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent TiMg4Ti8 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with three equivalent MgMg4Ti8 cuboctahedra, edges with fifteen TiMg3Ti9 cuboctahedra, faces with five MgMg4Ti8 cuboctahedra, and faces with fifteen TiMg3Ti9 cuboctahedra. There are two shorter (2.88 Å) and two longer (2.97 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.96–3.13 Å. In the second Mg site, Mg is bonded to four Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent TiMg4Ti8 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with three equivalent MgMg4Ti8 cuboctahedra, edges with fifteen TiMg3Ti9 cuboctahedra, faces with five MgMg4Ti8 cuboctahedra, and faces with fifteen TiMg3Ti9 cuboctahedra. Both Mg–Mg bond lengths are 2.88 Å. There are a spread of Mg–Ti bond distances ranging from 2.93–3.11 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to three Mg and nine Ti atoms to form distorted TiMg3Ti9 cuboctahedra that share corners with eighteen TiMg3Ti9 cuboctahedra, edges with eight TiMg5Ti7 cuboctahedra, edges with ten MgMg4Ti8 cuboctahedra, faces with seven MgMg4Ti8 cuboctahedra, and faces with thirteen TiMg3Ti9 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.88–3.10 Å. In the second Ti site, Ti is bonded to five Mg and seven Ti atoms to form TiMg5Ti7 cuboctahedra that share corners with eighteen TiMg3Ti9 cuboctahedra, edges with eight MgMg4Ti8 cuboctahedra, edges with ten TiMg3Ti9 cuboctahedra, faces with eight MgMg4Ti8 cuboctahedra, and faces with twelve TiMg3Ti9 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.88–3.04 Å. In the third Ti site, Ti is bonded to four Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eighteen TiMg3Ti9 cuboctahedra, edges with six MgMg4Ti8 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with nine MgMg4Ti8 cuboctahedra, and faces with eleven TiMg3Ti9 cuboctahedra. All Ti–Ti bond lengths are 2.88 Å. In the fourth Ti site, Ti is bonded to four Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with six equivalent TiMg4Ti8 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with six MgMg4Ti8 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg3Ti9 cuboctahedra. Both Ti–Ti bond lengths are 2.88 Å.
DOI: 10.17188/1717747
title: Materials Data on DyNiAs by Materials Project

description: DyNiAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing DyNi6As6 cuboctahedra. All Dy–Ni bond lengths are 2.95 Å. All Dy–As bond lengths are 3.09 Å. In the second Dy site, Dy is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing DyNi6As6 cuboctahedra. All Dy–Ni bond lengths are 3.14 Å. All Dy–As bond lengths are 2.99 Å. Ni is bonded in a 3-coordinate geometry to six Dy and three equivalent As atoms. All Ni–As bond lengths are 2.35 Å. As is bonded in a 3-coordinate geometry to six Dy and three equivalent Ni atoms.
DOI: 10.17188/1717748
title: Materials Data on NbAlFe by Materials Project

description: FeAlNb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, five Fe, and seven Al atoms. There are a spread of Nb–Nb bond distances ranging from 3.00–3.20 Å. There are a spread of Nb–Fe bond distances ranging from 2.83–2.96 Å. There are a spread of Nb–Al bond distances ranging from 2.88–2.96 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to four Nb, seven Fe, and five Al atoms. The Nb–Nb bond length is 2.95 Å. There are a spread of Nb–Fe bond distances ranging from 2.87–2.98 Å. There are a spread of Nb–Al bond distances ranging from 2.83–2.95 Å. In the third Nb site, Nb is bonded in a 8-coordinate geometry to four Nb, seven Fe, and five Al atoms. There are one shorter (3.00 Å) and two longer (3.05 Å) Nb–Nb bond lengths. There are a spread of Nb–Fe bond distances ranging from 2.87–2.98 Å. There are a spread of Nb–Al bond distances ranging from 2.83–2.95 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, five Fe, and seven Al atoms. There are a spread of Nb–Fe bond distances ranging from 2.83–2.96 Å. There are a spread of Nb–Al bond distances ranging from 2.88–2.96 Å. In the fifth Nb site, Nb is bonded in a 8-coordinate geometry to four Nb, seven Fe, and five Al atoms. The Nb–Nb bond length is 2.95 Å. There are a spread of Nb–Fe bond distances ranging from 2.87–2.98 Å. There are a spread of Nb–Al bond distances ranging from 2.83–2.95 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Nb and six Al atoms to form distorted FeNb6Al6 cuboctahedra that share corners with fourteen FeNb6Al6 cuboctahedra, edges with six FeNb6Al6 cuboctahedra, and faces with four equivalent FeNb6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.42–2.52 Å. In the second Fe site, Fe is bonded to six Nb, four Fe, and two equivalent Al atoms to form distorted FeNb6Al2Fe4 cuboctahedra that share corners with eight FeNb6Al6 cuboctahedra, edges with two equivalent FeNb6Al2Fe4 cuboctahedra, and faces with ten FeNb6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.59 Å. Both Fe–Al bond lengths are 2.46 Å. In the third Fe site, Fe is bonded to six Nb, four equivalent Fe, and two equivalent Al atoms to form distorted FeNb6Al2Fe4 cuboctahedra that share corners with six FeNb6Al6 cuboctahedra, edges with six FeNb6Al6 cuboctahedra, and faces with eight equivalent FeNb6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.48 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six Nb, four Fe, and two equivalent Al atoms. Both Al–Al bond lengths are 2.60 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Nb, two equivalent Fe, and four Al atoms. There are one shorter (2.43 Å) and one longer (2.56 Å) Al–Al bond lengths.
DOI: 10.17188/1717749
title: Materials Data on Hg2P2O7 by Materials Project

description: Hg2P2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one HgO6 octahedra. There are a spread of Hg–O bond distances ranging from 2.25–2.59 Å. In the second Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.31–2.81 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of P–O bond distances ranging from 1.54–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Hg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1717750
title: Materials Data on K2Mo2H8O15 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: 10.17188/1717751
title: Materials Data on Li5OsO6 by Materials Project

description: Li5OsO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent OsO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.08–2.10 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent OsO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent OsO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.07 Å) and two longer (2.24 Å) Li–O bond lengths. Os7+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six LiO6 octahedra and edges with twelve LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is two shorter (1.89 Å) and four longer (1.93 Å) Os–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Os7+ atom to form a mixture of corner and edge-sharing OLi5Os octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the second O2- site, O2- is bonded to five Li1+ and one Os7+ atom to form a mixture of corner and edge-sharing OLi5Os octahedra. The corner-sharing octahedra tilt angles range from 0–7°.
DOI: 10.17188/1717752
title: Materials Data on Gd2MnNiO6 by Materials Project

description: Gd2MnNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.74 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are two shorter (2.07 Å) and four longer (2.11 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+, one Mn2+, and one Ni4+ atom to form distorted corner-sharing OGd2MnNi tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Mn2+, and one Ni4+ atom.
DOI: 10.17188/1717753
title: Materials Data on Na3Fe(BO3)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: 10.17188/1717754
title: Materials Data on Na3RuN2 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: 10.17188/1717755
title: Materials Data on NaMn3O4 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: 10.17188/1717756
title: Materials Data on V6O7F5 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: 10.17188/1717757
title: Materials Data on Sr(MnN)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: 10.17188/1717758
title: Materials Data on MnH7C3NO6 by Materials Project

description: MnH3(CO2)3NH4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of six ammonium molecules and one MnH3(CO2)3 framework. In the MnH3(CO2)3 framework, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.21–2.24 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C2+ atom.