cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732309
title: Materials Data on Ca7Ni(IrO6)2 by Materials Project

description: Ca7Ni(IrO6)2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.72 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.33 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share a faceface with one NiO6 pentagonal pyramid. All Ir–O bond lengths are 2.04 Å. Ni2+ is bonded to six equivalent O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent IrO6 octahedra. All Ni–O bond lengths are 2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir4+, and one Ni2+ atom.
DOI: 10.17188/1732310
title: Materials Data on Na2PrCuCl6 by Materials Project

description: (Na)2PrCuCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight natrium molecules and one PrCuCl6 framework. In the PrCuCl6 framework, Pr3+ is bonded to six equivalent Cl1- atoms to form PrCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Cl bond lengths are 2.73 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent PrCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.51 Å. Cl1- is bonded in a linear geometry to one Pr3+ and one Cu1+ atom.
DOI: 10.17188/1732311
title: Materials Data on Y3In by Materials Project

description: Y3In is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded to eight equivalent Y and four equivalent In atoms to form distorted YY8In4 cuboctahedra that share corners with four equivalent InY12 cuboctahedra, corners with fourteen equivalent YY8In4 cuboctahedra, edges with six equivalent InY12 cuboctahedra, edges with twelve equivalent YY8In4 cuboctahedra, faces with four equivalent InY12 cuboctahedra, and faces with sixteen equivalent YY8In4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.36–3.54 Å. There are two shorter (3.43 Å) and two longer (3.45 Å) Y–In bond lengths. In is bonded to twelve equivalent Y atoms to form InY12 cuboctahedra that share corners with six equivalent InY12 cuboctahedra, corners with twelve equivalent YY8In4 cuboctahedra, edges with eighteen equivalent YY8In4 cuboctahedra, faces with eight equivalent InY12 cuboctahedra, and faces with twelve equivalent YY8In4 cuboctahedra.
DOI: 10.17188/1732312
title: Materials Data on Li2AlCoO4 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: 10.17188/1732314
title: Materials Data on AgBiS2 by Materials Project

description: AgBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.81 Å) and two longer (2.92 Å) Ag–S bond lengths. Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.81 Å) and two longer (2.85 Å) Bi–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.81 Å) and one longer (2.85 Å) S–Bi bond lengths. In the third S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.81 Å) and one longer (2.92 Å) S–Ag bond lengths. There are two shorter (2.81 Å) and one longer (2.85 Å) S–Bi bond lengths.
DOI: 10.17188/1732315
title: Materials Data on Ba3(CrN2)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: 10.17188/1732316
title: Materials Data on NiH20C12S2(NO4)2 by Materials Project

description: NiC4H4(SO2)2(C3NH6)2(CO)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules, four trimethylamine molecules, four water molecules, and two NiC4H4(SO2)2 clusters. In each NiC4H4(SO2)2 cluster, Ni2+ is bonded in an octahedral geometry to two equivalent S2- and four O2- atoms. Both Ni–S bond lengths are 2.49 Å. There are two shorter (2.13 Å) and two longer (2.15 Å) Ni–O bond lengths. There are two inequivalent C+0.33+ sites. In the first C+0.33+ site, C+0.33+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.67 Å. In the second C+0.33+ site, C+0.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are two 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in an L-shaped geometry to one Ni2+ and one C+0.33+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and one C+0.33+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.
DOI: 10.17188/1732317
title: Materials Data on Dy6Mn23 by Materials Project

description: Dy6Mn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Dy–Mn bond distances ranging from 2.94–3.05 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Dy and nine Mn atoms to form distorted MnDy3Mn9 cuboctahedra that share corners with twelve MnDy3Mn9 cuboctahedra and faces with twelve MnDy4Mn8 cuboctahedra. There are six shorter (2.46 Å) and three longer (2.58 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. All Mn–Mn bond lengths are 2.53 Å. In the third Mn site, Mn is bonded to four equivalent Dy and eight Mn atoms to form a mixture of face and corner-sharing MnDy4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.62 Å. In the fourth Mn site, Mn is bonded in a 10-coordinate geometry to three equivalent Dy and ten Mn atoms. All Mn–Mn bond lengths are 2.92 Å.
DOI: 10.17188/1732318
title: Materials Data on Mo2C8Br8N2O3 by Materials Project

description: Mo2O3Br8(C)3C2NC3N crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; four ch3nc molecules; twelve methane molecules; and four Mo2O3Br8 clusters. In each Mo2O3Br8 cluster, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five Br1- atoms to form distorted edge-sharing MoBr5 trigonal bipyramids. There are a spread of Mo–Br bond distances ranging from 2.41–2.69 Å. In the second Mo6+ site, Mo6+ is bonded to five Br1- atoms to form distorted edge-sharing MoBr5 trigonal bipyramids. There are a spread of Mo–Br bond distances ranging from 2.41–2.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. Both O–O bond lengths are 1.29 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one O2- and one Br1- atom. The O–Br bond length is 3.53 Å. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Mo6+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Mo6+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mo6+ and one O2- atom. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1732322
title: Materials Data on Y2Co7B3 by Materials Project

description: Y2Co7B3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Y–Co bond lengths are 2.92 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to two equivalent Y, twelve equivalent Co, and six equivalent B atoms. Both Y–Y bond lengths are 3.04 Å. All Y–Co bond lengths are 2.92 Å. All Y–B bond lengths are 2.92 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to one Y, twelve Co, and six equivalent B atoms. There are six shorter (2.87 Å) and six longer (2.97 Å) Y–Co bond lengths. All Y–B bond lengths are 2.92 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Co atoms. All Co–Co bond lengths are 2.44 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.06 Å. In the third Co site, Co is bonded in a distorted square co-planar geometry to four Y and four B atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Co–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six Co atoms.
DOI: 10.17188/1732323
title: Materials Data on BaReH9 by Materials Project

description: BaReH9 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.74–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eighteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.76–3.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to fifteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.70–3.09 Å. There are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There is three shorter (1.67 Å) and six longer (1.72 Å) Re–H bond length. In the second Re3+ site, Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There are a spread of Re–H bond distances ranging from 1.69–1.72 Å. In the third Re3+ site, Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There is three shorter (1.68 Å) and six longer (1.72 Å) Re–H bond length. There are nine inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a single-bond geometry to one Ba2+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two Ba2+ and one Re3+ atom. In the third H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two Ba2+ and one Re3+ atom. In the fourth H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two Ba2+ and one Re3+ atom. In the fifth H+0.56- site, H+0.56- is bonded in a single-bond geometry to one Ba2+ and one Re3+ atom. In the sixth H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two Ba2+ and one Re3+ atom. In the seventh H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two Ba2+ and one Re3+ atom. In the eighth H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to one Ba2+ and one Re3+ atom. In the ninth H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to one Ba2+ and one Re3+ atom.
DOI: 10.17188/1732326
title: Materials Data on Y(CuTe)3 by Materials Project

description: Y(CuTe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded to six equivalent Te2- atoms to form YTe6 octahedra that share corners with twelve equivalent CuTe4 tetrahedra, edges with three equivalent YTe6 octahedra, and edges with six equivalent CuTe4 tetrahedra. All Y–Te bond lengths are 3.09 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent YTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, edges with two equivalent YTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–62°. There are a spread of Cu–Te bond distances ranging from 2.58–2.71 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Y3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1732327
title: Materials Data on Fe3O5F 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: 10.17188/1732328
title: Materials Data on ZrZnAu2 by Materials Project

description: ZrAu2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Zr–Au bond lengths are 2.88 Å. Au is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Zn atoms. All Au–Zn bond lengths are 2.88 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1732329
title: Materials Data on MnHO2 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: 10.17188/1732330
title: Materials Data on Co3BPO7 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: 10.17188/1732332
title: Materials Data on CrGaN2 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: 10.17188/1732333
title: Materials Data on ErV2Fe10N by Materials Project

description: ErV2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a linear geometry to two equivalent V, ten Fe, and two equivalent N atoms. Both Er–V bond lengths are 3.06 Å. There are two shorter (3.08 Å) and eight longer (3.25 Å) Er–Fe bond lengths. Both Er–N bond lengths are 2.36 Å. V is bonded in a 10-coordinate geometry to one Er, one V, and twelve Fe atoms. The V–V bond length is 2.44 Å. There are a spread of V–Fe bond distances ranging from 2.61–2.91 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.45 Å) and two longer (2.62 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.93 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.46 Å) and two longer (2.66 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 Å. In the third Fe site, Fe is bonded to two equivalent Er, two equivalent V, and eight Fe atoms to form distorted FeEr2V2Fe8 cuboctahedra that share corners with ten equivalent FeEr2V2Fe8 cuboctahedra, corners with two equivalent NEr2Fe4 octahedra, edges with four equivalent FeEr2V2Fe8 cuboctahedra, faces with six equivalent FeEr2V2Fe8 cuboctahedra, and faces with two equivalent NEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.36 Å) and two longer (2.62 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Er, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.41 Å. N is bonded to two equivalent Er and four Fe atoms to form NEr2Fe4 octahedra that share corners with eight equivalent FeEr2V2Fe8 cuboctahedra, corners with two equivalent NEr2Fe4 octahedra, and faces with eight equivalent FeEr2V2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1732334
title: Materials Data on Sc2InHg by Materials Project

description: Sc2HgIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent In atoms. All Sc–Hg bond lengths are 3.07 Å. All Sc–In bond lengths are 3.07 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1732335
title: Materials Data on Li5Co5(SbO6)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: 10.17188/1732336
title: Materials Data on KBa(Fe2Se3)2 by Materials Project

description: KBa(Fe2Se3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.94 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.43–3.98 Å. There are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.46 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.37–2.45 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Fe+2.25+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Fe+2.25+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, two equivalent Ba2+, and two equivalent Fe+2.25+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Ba2+, and two equivalent Fe+2.25+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four Fe+2.25+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Fe+2.25+ atoms.
DOI: 10.17188/1732337
title: Materials Data on NiP4H16(NO8)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: 10.17188/1732338
title: Materials Data on UAs2H12(C3O2)4 by Materials Project

description: UAs2H2(CO4)2(CH)10 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of forty methane molecules and two UAs2H2(CO4)2 sheets oriented in the (0, 0, 1) direction. In each UAs2H2(CO4)2 sheet, U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four AsCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.54 Å. There are two inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one As3- atom. The C–As bond length is 1.93 Å. In the second C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one As3- atom. The C–As bond length is 1.93 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to one C+0.50+ and three O2- atoms to form AsCO3 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and a cornercorner with one AsCO3 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.82 Å. In the second As3- site, As3- is bonded to one C+0.50+ and three O2- atoms to form AsCO3 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and a cornercorner with one AsCO3 tetrahedra. There is two shorter (1.70 Å) and one longer (1.82 Å) As–O bond length. There are two 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 0.98 Å. In the second 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one As3- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U4+ and one As3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one As3- atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one U4+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one As3- atom.