cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1721324
title: Materials Data on Sn2H12Cl6O7 by Materials Project

description: (SnH5(OCl)3)2H2O crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four water molecules and four SnH5(OCl)3 clusters. In each SnH5(OCl)3 cluster, Sn4+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SnCl3O3 octahedra. There are two shorter (2.12 Å) and one longer (2.18 Å) Sn–O bond lengths. There are a spread of Sn–Cl bond distances ranging from 2.39–2.45 Å. There are five 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. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn4+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1721325
title: Materials Data on H2Os3C8(SO4)2 by Materials Project

description: Os3C8H2(SO4)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Os3C8H2(SO4)2 clusters. there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to two equivalent C3+, two equivalent H1+, and two equivalent S2- atoms to form distorted face-sharing OsH2C2S2 octahedra. Both Os–C bond lengths are 1.89 Å. Both Os–H bond lengths are 1.76 Å. Both Os–S bond lengths are 2.46 Å. In the second Os2- site, Os2- is bonded to three C3+, one H1+, and two equivalent S2- atoms to form distorted OsHC3S2 octahedra that share an edgeedge with one OsHC3S2 octahedra and a faceface with one OsH2C2S2 octahedra. There are a spread of Os–C bond distances ranging from 1.88–1.93 Å. The Os–H bond length is 2.01 Å. Both Os–S bond lengths are 2.44 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. H1+ is bonded in an L-shaped geometry to two Os2- atoms. S2- is bonded in a 3-coordinate geometry to three Os2- atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ 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 single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom.
DOI: 10.17188/1721326
title: Materials Data on Li3CoPCO7 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: 10.17188/1721327
title: Materials Data on VGaNi6 by Materials Project

description: VNi6Ga is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. V is bonded to twelve Ni atoms to form VNi12 cuboctahedra that share corners with four equivalent VNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent VNi12 cuboctahedra, and faces with twelve NiV4Ni8 cuboctahedra. There are eight shorter (2.48 Å) and four longer (2.52 Å) V–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent VNi12 cuboctahedra, edges with sixteen equivalent NiV2Ga2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. All Ni–Ga bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to four equivalent V and eight equivalent Ni atoms to form NiV4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiV2Ga2Ni8 cuboctahedra, faces with four equivalent VNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. In the third Ni site, Ni is bonded to two equivalent V, eight Ni, and two equivalent Ga atoms to form distorted NiV2Ga2Ni8 cuboctahedra that share corners with twelve equivalent NiV2Ga2Ni8 cuboctahedra, edges with four equivalent VNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. Both Ni–Ga bond lengths are 2.56 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with eight equivalent VNi12 cuboctahedra, edges with twenty-four NiV4Ni8 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra.
DOI: 10.17188/1721328
title: Materials Data on La3LuBeS7 by Materials Project

description: BeLuLa3S7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.14 Å) and one longer (2.16 Å) Be–S bond lengths. Lu3+ is bonded to six equivalent S2- atoms to form face-sharing LuS6 octahedra. There are three shorter (2.64 Å) and three longer (2.65 Å) Lu–S bond lengths. La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.78–3.53 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Lu3+ and four equivalent La3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent La3+ atoms.
DOI: 10.17188/1721329
title: Materials Data on TlCr5Te8 by Materials Project

description: TlCr5Te8 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Te bond distances ranging from 2.71–2.87 Å. In the second Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Te bond distances ranging from 2.71–2.83 Å. In the third Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–Te bond distances ranging from 2.71–2.74 Å. In the fourth Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Te bond distances ranging from 2.70–2.82 Å. In the fifth Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–Te bond distances ranging from 2.70–2.88 Å. Tl1+ is bonded in a 10-coordinate geometry to eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.62–4.02 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Cr3+ and one Tl1+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr3+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr3+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Cr3+ and one Tl1+ atom.
DOI: 10.17188/1721330
title: Materials Data on Na2SiO9 by Materials Project

description: Na2SiO9 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Na2SiO9 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.23–3.04 Å. In the second Na site, Na is bonded in a trigonal planar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.32 Å. Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.59–1.86 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to one Si and one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Si atom. In the fifth O site, O is bonded in a linear geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Na and two O atoms. The O–O bond length is 1.95 Å. In the ninth O site, O is bonded in a 2-coordinate geometry to one Na and two O atoms.
DOI: 10.5281/zenodo.4471248
title: Variability of Lipids in Human Milk

description: This was a study done to assess the inter and intra-individual (morning versus evening) variation of the human breast milk lipidome. Phospholipids and Sphingolipids were run on LC-MS using a targeted approach and saved under DiurnalStudy_QQQdata, while the neutral lipids are were run using Direct-Infusion Mass Spectrometry and are saved under Diurnalstudy_QEdata.
DOI: 10.17188/1721806
title: Materials Data on K2LiVF6 by Materials Project

description: K2LiVF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent VF6 octahedra. All K–F bond lengths are 2.89 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent VF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.10 Å. V3+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–F bond lengths are 1.98 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one V3+ atom.
DOI: 10.17188/1721807
title: Materials Data on ThVB4 by Materials Project

description: ThVB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Th–B bond distances ranging from 2.75–2.85 Å. V2+ is bonded in a 11-coordinate geometry to one V2+ and ten B+1.50- atoms. The V–V bond length is 2.42 Å. There are a spread of V–B bond distances ranging from 2.36–2.40 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent V2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.77–1.89 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent V2+, and three B+1.50- atoms. The B–B bond length is 1.98 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Th4+, four equivalent V2+, and three B+1.50- atoms. The B–B bond length is 1.72 Å.
DOI: 10.5281/zenodo.4471247
title: Variability of Lipids in Human Milk

description: This was a study done to assess the inter and intra-individual (morning versus evening) variation of the human breast milk lipidome. Phospholipids and Sphingolipids were run on LC-MS using a targeted approach and saved under DiurnalStudy_QQQdata, while the neutral lipids are were run using Direct-Infusion Mass Spectrometry and are saved under Diurnalstudy_QEdata.
DOI: 10.17188/1721808
title: Materials Data on Y2Pt2Se7 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: 10.17188/1721809
title: Materials Data on LiVP2(HO4)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: 10.17188/1721810
title: Materials Data on Na5Fe11O16 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: 10.17188/1721811
title: Materials Data on Zr2SiO2 by Materials Project

description: Zr2SiO2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Zr2SiO2 cluster. Zr4+ is bonded in a single-bond geometry to one Si4- and one O2- atom. The Zr–Si bond length is 2.82 Å. The Zr–O bond length is 1.76 Å. Si4- is bonded in a linear geometry to two equivalent Zr4+ atoms. O2- is bonded in a single-bond geometry to one Zr4+ atom.
DOI: 10.17188/1721812
title: Materials Data on LiMn(SiO3)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: 10.17188/1721813
title: Materials Data on Mg2InGa by Materials Project

description: Mg2InGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2InGa ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one In and one Ga atom. The Mg–In bond length is 2.79 Å. The Mg–Ga bond length is 2.65 Å. In is bonded in a linear geometry to two equivalent Mg atoms. Ga is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1721814
title: Materials Data on ZrZnAu2 by Materials Project

description: ZrAu2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrAu2Zn ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Au atoms. Both Zr–Au bond lengths are 2.67 Å. Au is bonded in a linear geometry to one Zr and one Zn atom. The Au–Zn bond length is 2.71 Å. Zn is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1721815
title: Materials Data on CeSi2RuRh by Materials Project

description: Ce(Ru0.5Rh0.5)2Si2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.21 Å. Ru2+ is bonded to four equivalent Si4- atoms to form RuSi4 tetrahedra that share corners with four equivalent RuSi4 tetrahedra and edges with four equivalent RhSi4 tetrahedra. All Ru–Si bond lengths are 2.41 Å. Rh3+ is bonded to four equivalent Si4- atoms to form RhSi4 tetrahedra that share corners with four equivalent RhSi4 tetrahedra and edges with four equivalent RuSi4 tetrahedra. All Rh–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, two equivalent Ru2+, two equivalent Rh3+, and one Si4- atom. The Si–Si bond length is 2.54 Å.
DOI: 10.17188/1721816
title: Materials Data on LiMnF3 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: 10.17188/1721817
title: Materials Data on Rb2AgAuF6 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: 10.17188/1721818
title: Materials Data on Ba7BrClF12 by Materials Project

description: Ba7BrClF12 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.44 Å. There are a spread of Ba–F bond distances ranging from 2.67–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.57 Å) and six longer (2.95 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.38 Å. There are a spread of Ba–F bond distances ranging from 2.64–3.01 Å. Br1- is bonded in a 12-coordinate geometry to six equivalent Ba2+ and six equivalent F1- atoms. All Br–F bond lengths are 3.54 Å. Cl1- is bonded to six equivalent Ba2+ and six equivalent F1- atoms to form distorted ClBa6F6 cuboctahedra that share corners with six equivalent FBa5 square pyramids, corners with twelve FBa4Br2 tetrahedra, edges with three equivalent FBa5 square pyramids, edges with nine FBa4Br2 tetrahedra, and faces with two equivalent ClBa6F6 cuboctahedra. All Cl–F bond lengths are 3.47 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ and two equivalent Br1- atoms to form distorted FBa4Br2 tetrahedra that share corners with two equivalent ClBa6F6 cuboctahedra, corners with four equivalent FBa5 square pyramids, corners with ten FBa4Br2 tetrahedra, an edgeedge with one ClBa6F6 cuboctahedra, an edgeedge with one FBa5 square pyramid, edges with six FBa4Br2 tetrahedra, and faces with two equivalent FBa4Br2 tetrahedra. In the second F1- site, F1- is bonded to five Ba2+ atoms to form distorted FBa5 square pyramids that share corners with two equivalent ClBa6F6 cuboctahedra, corners with four equivalent FBa5 square pyramids, corners with eight FBa4Br2 tetrahedra, an edgeedge with one ClBa6F6 cuboctahedra, edges with four equivalent FBa5 square pyramids, and edges with seven FBa4Br2 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form FBa4Cl2 tetrahedra that share corners with two equivalent FBa5 square pyramids, corners with twelve FBa4Br2 tetrahedra, edges with two equivalent ClBa6F6 cuboctahedra, edges with two equivalent FBa5 square pyramids, edges with five FBa4Br2 tetrahedra, and faces with two equivalent FBa4Cl2 tetrahedra. In the fourth F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with two equivalent ClBa6F6 cuboctahedra, corners with two equivalent FBa5 square pyramids, corners with ten FBa4Br2 tetrahedra, edges with four equivalent FBa5 square pyramids, and edges with three FBa4Br2 tetrahedra.
DOI: 10.17188/1721819
title: Materials Data on H4SNO4 by Materials Project

description: NH4SO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and two peroxydisulfuric acid molecules.
DOI: 10.17188/1721820
title: Materials Data on UC4SNClO8 by Materials Project

description: UO2SO4CC2NCClO2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two ch3nc molecules; two chloromethane molecules; two hydrogen peroxide molecules; two methane molecules; and one UO2SO4 ribbon oriented in the (0, 1, 0) direction. In the UO2SO4 ribbon, U6+ is bonded to five O2- atoms to form distorted UO5 square pyramids that share corners with three equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.29 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent UO5 square pyramids. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ 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 150 degrees geometry to one U6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom.