cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.13145/bacdive130545.20201210.5
title: Acidipropionibacterium damnosum (Lucena-Padrós et al. 2014) Scholz and Kilian 2016

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive130546.20201210.5
title: Tessaracoccus lapidicaptus Puente-Sánchez et al. 2014

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive130547.20201210.5
title: Pseudomonas aeruginosa (Schroeter 1872) Migula 1900

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.17188/1722080
title: Materials Data on Mn3Te by Materials Project

description: Mn3Te is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn and four equivalent Te atoms to form a mixture of distorted edge, corner, and face-sharing MnMn4Te4 tetrahedra. All Mn–Mn bond lengths are 2.59 Å. All Mn–Te bond lengths are 2.59 Å. In the second Mn site, Mn is bonded in a 8-coordinate geometry to eight equivalent Mn and six equivalent Te atoms. All Mn–Te bond lengths are 2.99 Å. Te is bonded in a distorted body-centered cubic geometry to fourteen Mn atoms.
DOI: 10.17188/1722081
title: Materials Data on LiMn2(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: 10.17188/1722083
title: Materials Data on Ti3V2Fe(PO4)6 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: 10.17188/1722084
title: Materials Data on Sm(CuTe)3 by Materials Project

description: Sm(CuTe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sm3+ is bonded to six equivalent Te2- atoms to form SmTe6 octahedra that share corners with twelve equivalent CuTe4 tetrahedra, edges with three equivalent SmTe6 octahedra, and edges with six equivalent CuTe4 tetrahedra. All Sm–Te bond lengths are 3.12 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent SmTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, edges with two equivalent SmTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of Cu–Te bond distances ranging from 2.61–2.67 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Sm3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1722085
title: Materials Data on NaZnMoHO5 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: 10.17188/1722086
title: Materials Data on Fe10O9F11 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: 10.17188/1722087
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.11 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 2.99 Å. There are a spread of Mg–Si bond distances ranging from 2.72–3.04 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 2.92 Å. There are a spread of Mg–Si bond distances ranging from 2.62–3.09 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.07 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.06 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.73–3.06 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 2.91 Å. There are a spread of Mg–Si bond distances ranging from 2.63–3.10 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to four Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.08 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.44 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.44 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.
DOI: 10.17188/1722089
title: Materials Data on RbMnVO4 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: 10.17188/1722090
title: Materials Data on VFeAs by Materials Project

description: VFeAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. V is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.54 Å) and four longer (2.59 Å) V–As bond lengths. Fe is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.33 Å) and two longer (2.37 Å) Fe–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a distorted q6 geometry to three equivalent V and six equivalent Fe atoms. In the second As site, As is bonded in a 9-coordinate geometry to six equivalent V and three equivalent Fe atoms.
DOI: 10.17188/1722091
title: Materials Data on NaLaCuTe4 by Materials Project

description: NaLaCuTe4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are four shorter (3.28 Å) and four longer (3.56 Å) Na–Te bond lengths. La3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of La–Te bond distances ranging from 3.28–3.40 Å. Cu2+ is bonded to four equivalent Te+1.50- atoms to form a mixture of corner and edge-sharing CuTe4 tetrahedra. All Cu–Te bond lengths are 2.72 Å. There are three inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent La3+, and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.15 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent Na1+ and four equivalent Cu2+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms.
DOI: 10.17188/1722092
title: Materials Data on CuAsO3 by Materials Project

description: CuAsO3 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one CuAsO3 sheet oriented in the (0, 1, 0) direction. Cu1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.84 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu1+ and one As5+ atom.
DOI: 10.17188/1722094
title: Materials Data on MoSI by Materials Project

description: MoSI crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo3+ is bonded to three equivalent S2- and three equivalent I1- atoms to form distorted edge-sharing MoS3I3 octahedra. All Mo–S bond lengths are 2.37 Å. All Mo–I bond lengths are 2.96 Å. S2- is bonded in a 12-coordinate geometry to three equivalent Mo3+ atoms. I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo3+ atoms.
DOI: 10.17188/1722095
title: Materials Data on YCrFe11 by Materials Project

description: YCrFe11 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to one Cr and nineteen Fe atoms. The Y–Cr bond length is 3.17 Å. There are a spread of Y–Fe bond distances ranging from 3.00–3.23 Å. Cr is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.28–2.86 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, one Cr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, two equivalent Cr, and eight Fe atoms. There are four shorter (2.40 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.61 Å. In the fourth Fe site, Fe is bonded to two equivalent Y, one Cr, and nine Fe atoms to form distorted FeY2CrFe9 cuboctahedra that share corners with twelve FeY2Fe10 cuboctahedra, edges with five FeY2CrFe9 cuboctahedra, and faces with eight FeY2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.61 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Y, one Cr, and twelve Fe atoms. All Fe–Fe bond lengths are 2.85 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Cr, and eleven Fe atoms. The Fe–Fe bond length is 2.37 Å.
DOI: 10.17188/1722096
title: Materials Data on Eu2SiN3 by Materials Project

description: Eu2SiN3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Eu+2.50+ sites. In the first Eu+2.50+ site, Eu+2.50+ is bonded in a 5-coordinate geometry to seven N3- atoms. There are a spread of Eu–N bond distances ranging from 2.50–3.02 Å. In the second Eu+2.50+ site, Eu+2.50+ is bonded to seven N3- atoms to form distorted EuN7 pentagonal bipyramids that share corners with four equivalent EuN7 pentagonal bipyramids, a cornercorner with one SiN4 tetrahedra, edges with three equivalent EuN7 pentagonal bipyramids, and edges with four equivalent SiN4 tetrahedra. There are a spread of Eu–N bond distances ranging from 2.44–2.77 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one EuN7 pentagonal bipyramid, corners with two equivalent SiN4 tetrahedra, and edges with four equivalent EuN7 pentagonal bipyramids. There are a spread of Si–N bond distances ranging from 1.74–1.77 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Eu+2.50+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing NEu5Si octahedra. The corner-sharing octahedra tilt angles range from 16–57°. In the second N3- site, N3- is bonded to five Eu+2.50+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing NEu5Si octahedra. The corner-sharing octahedra tilt angles range from 13–57°. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four Eu+2.50+ and two equivalent Si4+ atoms.
DOI: 10.17188/1722097
title: Materials Data on MgInSe3 by Materials Project

description: MgInSe3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgInSe3 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six Se+1.67- atoms to form edge-sharing MgSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.69–2.79 Å. In3+ is bonded in a trigonal planar geometry to three Se+1.67- atoms. There are one shorter (2.56 Å) and two longer (2.57 Å) In–Se bond lengths. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a distorted T-shaped geometry to two equivalent Mg2+ and one In3+ atom. In the second Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one In3+ atom.
DOI: 10.17188/1722098
title: Materials Data on AsH2SNF10 by Materials Project

description: NH2SF4AsF6 is Modderite-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AsF6 clusters and two NH2SF4 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each NH2SF4 cluster, N5+ is bonded in a trigonal planar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.55 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. S2- is bonded in a trigonal bipyramidal geometry to one N5+ and four F1- atoms. There is two shorter (1.55 Å) and two longer (1.59 Å) S–F bond length. 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: 10.17188/1722099
title: Materials Data on UH4C2SeN4O7 by Materials Project

description: UC2N4H4SeO7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two UC2N4H4SeO7 ribbons oriented in the (0, 0, 1) direction. U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. C4+ is bonded in a trigonal planar geometry to two N+0.50- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.27 Å. There are two inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a single-bond geometry to one C4+ atom. In the second N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.74 Å) and two longer (1.75 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Se2- 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 water-like geometry to one U6+ and one Se2- atom.
DOI: 10.17188/1722100
title: Materials Data on SbNF4 by Materials Project

description: N2SbF3SbF5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four antimony trifluoride molecules, and four SbF5 clusters. In each SbF5 cluster, Sb3+ is bonded in a trigonal bipyramidal geometry to five F1- atoms. There is four shorter (1.89 Å) and one longer (1.90 Å) Sb–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1722102
title: Materials Data on CoSiC4Cl3O4 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: 10.17188/1722103
title: Materials Data on Li2Mg by Materials Project

description: MgLi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to seven equivalent Li and five equivalent Mg atoms to form LiLi7Mg5 cuboctahedra that share corners with nine equivalent LiLi7Mg5 cuboctahedra, corners with nine equivalent MgLi10Mg2 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen equivalent LiLi7Mg5 cuboctahedra, faces with seven equivalent MgLi10Mg2 cuboctahedra, and faces with thirteen equivalent LiLi7Mg5 cuboctahedra. There are two shorter (3.04 Å) and five longer (3.05 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.03–3.06 Å. Mg is bonded to ten equivalent Li and two equivalent Mg atoms to form distorted MgLi10Mg2 cuboctahedra that share corners with eighteen equivalent LiLi7Mg5 cuboctahedra, edges with eight equivalent LiLi7Mg5 cuboctahedra, edges with ten equivalent MgLi10Mg2 cuboctahedra, faces with six equivalent MgLi10Mg2 cuboctahedra, and faces with fourteen equivalent LiLi7Mg5 cuboctahedra. Both Mg–Mg bond lengths are 3.07 Å.
DOI: 10.17188/1722104
title: Materials Data on Ca4GaSi3 by Materials Project

description: Ca4GaSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to one Ga and six Si atoms. The Ca–Ga bond length is 3.19 Å. There are four shorter (3.11 Å) and two longer (3.14 Å) Ca–Si bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Ga and five Si atoms. Both Ca–Ga bond lengths are 3.21 Å. There are four shorter (3.11 Å) and one longer (3.16 Å) Ca–Si bond lengths. In the third Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ga and three Si atoms. All Ca–Ga bond lengths are 3.11 Å. There are one shorter (3.17 Å) and two longer (3.22 Å) Ca–Si bond lengths. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ca–Si bond distances ranging from 3.11–3.16 Å. Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Si atoms. Both Ga–Si bond lengths are 2.53 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Ca and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Ca and two equivalent Si atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms.
DOI: 10.17188/1722105
title: Materials Data on K2CoC4S4N4O3 by Materials Project

description: K2CoC4N4S4O3 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of two K2CoC4N4S4O3 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.23 Å. Co2+ is bonded in a tetrahedral geometry to four N+1.50- atoms. There is two shorter (1.92 Å) and two longer (1.96 Å) Co–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.69 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.61 Å. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a linear geometry to one Co2+ and one C4+ atom. In the second N+1.50- site, N+1.50- is bonded in a bent 150 degrees geometry to one Co2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ and one O2- atom. The S–O bond length is 1.54 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one S2- atom.
DOI: 10.17188/1722106
title: Materials Data on H3CO3 by Materials Project

description: CH3O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formic acid water molecules. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 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 O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.41 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms.