cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699917
title: Materials Data on RbCuTeS3 by Materials Project

description: RbCuTeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.83 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent TeS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.49 Å. Te4+ is bonded to six S2- atoms to form distorted TeS6 octahedra that share corners with two equivalent TeS6 octahedra, edges with two equivalent TeS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Te–S bond distances ranging from 2.40–3.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Cu1+, and two equivalent Te4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Cu1+, and two equivalent Te4+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Cu1+, and two equivalent Te4+ atoms.
DOI: 10.17188/1699918
title: Materials Data on Ba2LaNb5O15 by Materials Project

description: Ba2LaNb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.29 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share faces with two equivalent LaO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are four shorter (2.73 Å) and eight longer (2.74 Å) La–O bond lengths. There are two inequivalent Nb+4.60+ sites. In the first Nb+4.60+ site, Nb+4.60+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–40°. There are a spread of Nb–O bond distances ranging from 1.98–2.06 Å. In the second Nb+4.60+ site, Nb+4.60+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Nb+4.60+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Nb+4.60+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Nb+4.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one La3+, and two equivalent Nb+4.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Nb+4.60+ atoms.
DOI: 10.17188/1699919
title: Materials Data on BaO2 by Materials Project

description: BaO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.14 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.41 Å. There are four inequivalent O sites. In the first O site, O is bonded to five Ba atoms to form OBa5 trigonal bipyramids that share corners with six equivalent OBa6 octahedra, corners with eight OBa5 trigonal bipyramids, edges with six OBa5 trigonal bipyramids, and faces with three equivalent OBa6 octahedra. The corner-sharing octahedra tilt angles range from 24–65°. In the second O site, O is bonded to five Ba atoms to form OBa5 trigonal bipyramids that share corners with six equivalent OBa6 octahedra, corners with eight OBa5 trigonal bipyramids, edges with six OBa5 trigonal bipyramids, and faces with three equivalent OBa6 octahedra. The corner-sharing octahedra tilt angles range from 23–69°. In the third O site, O is bonded in a 6-coordinate geometry to six Ba atoms. In the fourth O site, O is bonded to six Ba atoms to form distorted OBa6 octahedra that share corners with eight equivalent OBa6 octahedra, corners with twelve OBa5 trigonal bipyramids, edges with two equivalent OBa6 octahedra, and faces with six OBa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–63°.
DOI: 10.17188/1699920
title: Materials Data on K2LiYCl6 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: 10.17188/1699921
title: Materials Data on CCl3 by Materials Project

description: CCl3 crystallizes in the orthorhombic Fmm2 space group. The structure is zero-dimensional and consists of four chlorine molecules and eight dichloromethane molecules.
DOI: 10.17188/1699922
title: Materials Data on CoCu2(SO4)2 by Materials Project

description: CoCu2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–2.11 Å. Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.52 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two equivalent Cu1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Cu1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Cu1+, and one S6+ atom.
DOI: 10.17188/1699923
title: Materials Data on Li2MnV(P2O7)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: 10.17188/1699924
title: Materials Data on YAlAu2 by Materials Project

description: YAu2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Y–Au bond lengths are 2.96 Å. Au is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent Al atoms. All Au–Al bond lengths are 2.96 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1699925
title: Materials Data on Ba2ErInTe5 by Materials Project

description: Ba2ErInTe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.53–4.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–3.96 Å. Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share edges with two equivalent ErTe6 octahedra and edges with two equivalent InTe4 tetrahedra. There are a spread of Er–Te bond distances ranging from 2.98–3.28 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and edges with two equivalent ErTe6 octahedra. There are a spread of In–Te bond distances ranging from 2.76–2.90 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Er3+ atom to form TeBa4Er square pyramids that share corners with two equivalent TeBa3Er2In octahedra, corners with four equivalent TeBa4In square pyramids, corners with two equivalent TeBa3Er2 trigonal bipyramids, edges with three equivalent TeBa3Er2In octahedra, edges with four TeBa4Er square pyramids, and edges with three equivalent TeBa3Er2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second Te2- site, Te2- is bonded to three Ba2+ and two equivalent Er3+ atoms to form distorted TeBa3Er2 trigonal bipyramids that share corners with two equivalent TeBa3Er2In octahedra, corners with six TeBa4Er square pyramids, edges with three equivalent TeBa3Er2In octahedra, edges with four TeBa4Er square pyramids, and edges with two equivalent TeBa3Er2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the third Te2- site, Te2- is bonded to three Ba2+, two equivalent Er3+, and one In3+ atom to form distorted TeBa3Er2In octahedra that share corners with six TeBa4Er square pyramids, corners with two equivalent TeBa3Er2 trigonal bipyramids, edges with two equivalent TeBa3Er2In octahedra, edges with three equivalent TeBa4Er square pyramids, edges with three equivalent TeBa3Er2 trigonal bipyramids, and a faceface with one TeBa4In square pyramid. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one In3+ atom to form distorted TeBa4In square pyramids that share corners with four equivalent TeBa3Er2In octahedra, corners with four equivalent TeBa4Er square pyramids, corners with four equivalent TeBa3Er2 trigonal bipyramids, edges with four TeBa4Er square pyramids, an edgeedge with one TeBa3Er2 trigonal bipyramid, and a faceface with one TeBa3Er2In octahedra. The corner-sharing octahedra tilt angles range from 40–65°. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ba2+, one Er3+, and two equivalent In3+ atoms.
DOI: 10.17188/1699926
title: Materials Data on MnZn10(B4Rh9)2 by Materials Project

description: MnZn10(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mn–Rh bond lengths are 2.60 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.69 Å) and two longer (2.86 Å) Rh–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.24 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.84 Å. All Rh–B bond lengths are 2.22 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.61–2.89 Å. Both Rh–B bond lengths are 2.12 Å. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are two shorter (2.59 Å) and four longer (2.75 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.12 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Mn, four equivalent Zn, and two equivalent B atoms. There are two shorter (2.78 Å) and two longer (2.86 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.15 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.55 Å. Both Zn–B bond lengths are 2.61 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.68 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh and two equivalent B atoms. Both Zn–B bond lengths are 2.68 Å. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and two Zn atoms.
DOI: 10.17188/1699927
title: Materials Data on Er7(TeAu)2 by Materials Project

description: Er7Au2Te2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to two equivalent Au and three Te atoms. Both Er–Au bond lengths are 2.93 Å. There are one shorter (3.06 Å) and two longer (3.17 Å) Er–Te bond lengths. In the second Er site, Er is bonded in a 5-coordinate geometry to three equivalent Au and two equivalent Te atoms. There are two shorter (3.00 Å) and one longer (3.60 Å) Er–Au bond lengths. Both Er–Te bond lengths are 3.23 Å. In the third Er site, Er is bonded in a 2-coordinate geometry to three Au and one Te atom. There are two shorter (2.90 Å) and one longer (3.49 Å) Er–Au bond lengths. The Er–Te bond length is 3.10 Å. In the fourth Er site, Er is bonded in a 4-coordinate geometry to three equivalent Au and two equivalent Te atoms. There are two shorter (2.97 Å) and one longer (3.71 Å) Er–Au bond lengths. Both Er–Te bond lengths are 3.18 Å. In the fifth Er site, Er is bonded in a 4-coordinate geometry to two equivalent Au and two equivalent Te atoms. Both Er–Au bond lengths are 2.99 Å. Both Er–Te bond lengths are 3.18 Å. In the sixth Er site, Er is bonded in a 5-coordinate geometry to two equivalent Au and three Te atoms. Both Er–Au bond lengths are 2.92 Å. There are one shorter (3.06 Å) and two longer (3.24 Å) Er–Te bond lengths. In the seventh Er site, Er is bonded in a square co-planar geometry to two equivalent Au and two equivalent Te atoms. Both Er–Au bond lengths are 3.07 Å. Both Er–Te bond lengths are 3.19 Å. In the eighth Er site, Er is bonded in a square co-planar geometry to two equivalent Au and two equivalent Te atoms. Both Er–Au bond lengths are 3.20 Å. Both Er–Te bond lengths are 3.07 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to nine Er atoms. In the second Au site, Au is bonded in a 7-coordinate geometry to eight Er atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Er atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Er atoms.
DOI: 10.17188/1699928
title: Materials Data on Na3Os by Materials Project

description: Na3Os crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted trigonal planar geometry to three equivalent Os atoms. There are one shorter (3.06 Å) and two longer (3.07 Å) Na–Os bond lengths. In the second Na site, Na is bonded in a 4-coordinate geometry to four equivalent Os atoms. There are two shorter (3.17 Å) and two longer (3.35 Å) Na–Os bond lengths. Os is bonded in a 10-coordinate geometry to ten Na atoms.
DOI: 10.17188/1699929
title: Materials Data on NaTaWO6 by Materials Project

description: NaTaWO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are two shorter (2.65 Å) and four longer (2.67 Å) Na–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ta–O bond length. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There is four shorter (1.93 Å) and two longer (1.95 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ta5+, and one W6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1699930
title: Materials Data on BaCa3 by Materials Project

description: BaCa3 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba is bonded to six equivalent Ba and six equivalent Ca atoms to form BaBa6Ca6 cuboctahedra that share corners with six equivalent BaBa6Ca6 cuboctahedra, corners with six equivalent CaCa12 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with eighteen CaBa3Ca9 cuboctahedra, faces with six equivalent BaBa6Ca6 cuboctahedra, and faces with twelve equivalent CaBa3Ca9 cuboctahedra. All Ba–Ba bond lengths are 4.02 Å. All Ba–Ca bond lengths are 4.16 Å. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded to three equivalent Ba and nine Ca atoms to form CaBa3Ca9 cuboctahedra that share corners with twelve equivalent CaBa3Ca9 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with eighteen CaBa3Ca9 cuboctahedra, faces with six equivalent BaBa6Ca6 cuboctahedra, and faces with twelve CaBa3Ca9 cuboctahedra. There are three shorter (3.88 Å) and six longer (4.02 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to twelve Ca atoms to form CaCa12 cuboctahedra that share corners with six equivalent BaBa6Ca6 cuboctahedra, corners with six equivalent CaCa12 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with eighteen CaBa3Ca9 cuboctahedra, and faces with eighteen CaBa3Ca9 cuboctahedra. All Ca–Ca bond lengths are 4.02 Å. In the third Ca site, Ca is bonded to three equivalent Ba and nine Ca atoms to form CaBa3Ca9 cuboctahedra that share corners with seventeen CaBa3Ca9 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with sixteen CaBa3Ca9 cuboctahedra, faces with six equivalent BaBa6Ca6 cuboctahedra, and faces with fifteen CaBa3Ca9 cuboctahedra. All Ca–Ba bond lengths are 4.16 Å. There are three shorter (3.88 Å) and six longer (4.02 Å) Ca–Ca bond lengths. In the fourth Ca site, Ca is bonded to sixteen Ca atoms to form CaCa16 cuboctahedra that share corners with six equivalent BaBa6Ca6 cuboctahedra, corners with sixteen CaBa3Ca9 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with eighteen CaBa3Ca9 cuboctahedra, and faces with thirty-four CaBa3Ca9 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.88–8.04 Å. In the fifth Ca site, Ca is bonded to three equivalent Ba and nine Ca atoms to form CaBa3Ca9 cuboctahedra that share corners with seventeen CaBa3Ca9 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with sixteen CaBa3Ca9 cuboctahedra, faces with six equivalent BaBa6Ca6 cuboctahedra, and faces with fifteen CaCa16 cuboctahedra. All Ca–Ba bond lengths are 4.16 Å. All Ca–Ca bond lengths are 4.02 Å.
DOI: 10.17188/1699931
title: Materials Data on LiLu(SO4)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: 10.17188/1699933
title: Materials Data on GaN 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: 10.17188/1699934
title: Materials Data on TmMoClO4 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: 10.17188/1699935
title: Materials Data on Fe3(PO8)2 by Materials Project

description: Fe3(PO8)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are two shorter (1.90 Å) and four longer (2.11 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a water-like geometry to one Fe and one O atom. The O–O bond length is 1.30 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom.
DOI: 10.17188/1699936
title: Materials Data on Li2Fe3CuO8 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: 10.17188/1699937
title: Materials Data on CoH32C8S4(NO5)2 by Materials Project

description: CoH8(S2O5)2(N(CH3)4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four tetramethylammonium molecules and one CoH8(S2O5)2 sheet oriented in the (1, 0, 0) direction. In the CoH8(S2O5)2 sheet, Co2+ is bonded in a square co-planar geometry to two equivalent S2- and two equivalent O2- atoms. Both Co–S bond lengths are 2.26 Å. Both Co–O bond lengths are 2.22 Å. There are four 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 1.02 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The H–S bond length is 1.76 Å. The H–O bond length is 1.13 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one S2- and one O2- atom. The H–S bond length is 2.01 Å. The H–O bond length is 1.03 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.66 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Co2+ and two H1+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Co2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom.