cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654691
title: Materials Data on NaCd4As3 by Materials Project

description: NaCd4As3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent As3- atoms to form NaAs6 octahedra that share corners with twelve CdAs4 tetrahedra, edges with six equivalent NaAs6 octahedra, and edges with six equivalent CdAs4 tetrahedra. All Na–As bond lengths are 3.19 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form distorted CdAs4 tetrahedra that share corners with three equivalent NaAs6 octahedra, corners with ten CdAs4 tetrahedra, edges with three equivalent NaAs6 octahedra, and edges with three equivalent CdAs4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are three shorter (2.70 Å) and one longer (3.26 Å) Cd–As bond lengths. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with three equivalent NaAs6 octahedra, corners with twelve CdAs4 tetrahedra, and edges with six CdAs4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.71 Å) and three longer (2.87 Å) Cd–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Na1+ and four Cd2+ atoms to form a mixture of distorted edge and corner-sharing AsNa3Cd4 pentagonal bipyramids. In the second As3- site, As3- is bonded in a distorted body-centered cubic geometry to eight Cd2+ atoms.
DOI: 10.17188/1654692
title: Materials Data on PbWO4 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: 10.17188/1654693
title: Materials Data on GaNi2Pt by Materials Project

description: PtNi2Ga is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pt is bonded to eight equivalent Ni and four equivalent Ga atoms to form PtGa4Ni8 cuboctahedra that share corners with twelve equivalent PtGa4Ni8 cuboctahedra, edges with eight equivalent GaNi8Pt4 cuboctahedra, edges with sixteen equivalent NiGa4Ni4Pt4 cuboctahedra, faces with four equivalent GaNi8Pt4 cuboctahedra, faces with six equivalent PtGa4Ni8 cuboctahedra, and faces with eight equivalent NiGa4Ni4Pt4 cuboctahedra. All Pt–Ni bond lengths are 2.63 Å. All Pt–Ga bond lengths are 2.63 Å. Ni is bonded to four equivalent Pt, four equivalent Ni, and four equivalent Ga atoms to form NiGa4Ni4Pt4 cuboctahedra that share corners with twelve equivalent NiGa4Ni4Pt4 cuboctahedra, edges with eight equivalent PtGa4Ni8 cuboctahedra, edges with eight equivalent NiGa4Ni4Pt4 cuboctahedra, edges with eight equivalent GaNi8Pt4 cuboctahedra, faces with four equivalent PtGa4Ni8 cuboctahedra, faces with four equivalent GaNi8Pt4 cuboctahedra, and faces with ten equivalent NiGa4Ni4Pt4 cuboctahedra. All Ni–Ni bond lengths are 2.63 Å. All Ni–Ga bond lengths are 2.63 Å. Ga is bonded to four equivalent Pt and eight equivalent Ni atoms to form GaNi8Pt4 cuboctahedra that share corners with twelve equivalent GaNi8Pt4 cuboctahedra, edges with eight equivalent PtGa4Ni8 cuboctahedra, edges with sixteen equivalent NiGa4Ni4Pt4 cuboctahedra, faces with four equivalent PtGa4Ni8 cuboctahedra, faces with six equivalent GaNi8Pt4 cuboctahedra, and faces with eight equivalent NiGa4Ni4Pt4 cuboctahedra.
DOI: 10.17188/1654694
title: Materials Data on TiGaNi6 by Materials Project

description: TiNi6Ga is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with twelve NiTi4Ni8 cuboctahedra. There are eight shorter (2.53 Å) and four longer (2.54 Å) Ti–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 TiNi12 cuboctahedra, edges with sixteen equivalent NiTi2Ga2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Ga bond lengths are 2.54 Å. In the second Ni site, Ni is bonded to four equivalent Ti and eight equivalent Ni atoms to form NiTi4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiTi2Ga2Ni8 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. In the third Ni site, Ni is bonded to two equivalent Ti, eight Ni, and two equivalent Ga atoms to form distorted NiTi2Ga2Ni8 cuboctahedra that share corners with twelve equivalent NiTi2Ga2Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. Both Ni–Ga bond lengths are 2.53 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with eight equivalent TiNi12 cuboctahedra, edges with twenty-four NiTi4Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra.
DOI: 10.17188/1654696
title: Materials Data on RbTmS2O9 by Materials Project

description: RbTmS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.23 Å. Tm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Tm–O bond distances ranging from 2.28–2.45 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Tm atom. In the second O site, O is bonded in a 1-coordinate geometry to one Rb, one Tm, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one Rb, one Tm, and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Tm, and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Rb and one S atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Rb, one Tm, and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Rb, one Tm, and one S atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Rb, one Tm, and one S atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Rb, one Tm, and one S atom.
DOI: 10.17188/1654697
title: Materials Data on Li2MnFe(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: 10.17188/1654699
title: Materials Data on YbHoHg2 by Materials Project

description: YbHoHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Yb–Hg bond lengths are 3.22 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ho–Hg bond lengths are 3.22 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Ho atoms.
DOI: 10.17188/1654700
title: Materials Data on NbNi3 by Materials Project

description: Ni3Nb is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nb is bonded to six equivalent Nb and six equivalent Ni atoms to form NbNb6Ni6 cuboctahedra that share corners with six equivalent NbNb6Ni6 cuboctahedra, corners with twelve equivalent NiNi12 cuboctahedra, edges with six equivalent NbNb6Ni6 cuboctahedra, edges with twelve equivalent NiNb3Ni9 cuboctahedra, faces with six equivalent NbNb6Ni6 cuboctahedra, and faces with fourteen NiNi12 cuboctahedra. All Nb–Nb bond lengths are 2.69 Å. All Nb–Ni bond lengths are 2.69 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six equivalent NiNi12 cuboctahedra, corners with twelve equivalent NbNb6Ni6 cuboctahedra, edges with eighteen NiNi12 cuboctahedra, faces with two equivalent NbNb6Ni6 cuboctahedra, and faces with eighteen NiNi12 cuboctahedra. There are six shorter (2.50 Å) and six longer (2.69 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to three equivalent Nb and nine Ni atoms to form distorted NiNb3Ni9 cuboctahedra that share corners with eighteen equivalent NiNb3Ni9 cuboctahedra, edges with six equivalent NbNb6Ni6 cuboctahedra, edges with twelve NiNi12 cuboctahedra, faces with six equivalent NbNb6Ni6 cuboctahedra, and faces with fourteen NiNi12 cuboctahedra. All Ni–Ni bond lengths are 2.69 Å.
DOI: 10.17188/1654702
title: Materials Data on Nd2TiGe2 by Materials Project

description: Nd2TiGe2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Nd2TiGe2 cluster. Nd is bonded in a distorted single-bond geometry to one Ge atom. The Nd–Ge bond length is 3.01 Å. Ti is bonded in a linear geometry to two equivalent Ge atoms. Both Ti–Ge bond lengths are 2.53 Å. Ge is bonded in a distorted linear geometry to one Nd and one Ti atom.
DOI: 10.17188/1654703
title: Materials Data on Li3NiO2F 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: 10.17188/1654704
title: Materials Data on CaGeN2 by Materials Project

description: CaGeN2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are one shorter (2.33 Å) and four longer (2.62 Å) Ca–N bond lengths. Ge4+ is bonded in a 5-coordinate geometry to five N3- atoms. There is one shorter (1.83 Å) and four longer (2.02 Å) Ge–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Ge4+ atoms to form distorted NGe4 trigonal pyramids that share corners with four equivalent NCa5Ge octahedra, corners with four equivalent NGe4 trigonal pyramids, and edges with four equivalent NGe4 trigonal pyramids. The corner-sharing octahedral tilt angles are 66°. In the second N3- site, N3- is bonded to five equivalent Ca2+ and one Ge4+ atom to form NCa5Ge octahedra that share corners with four equivalent NCa5Ge octahedra, corners with four equivalent NGe4 trigonal pyramids, and edges with eight equivalent NCa5Ge octahedra. The corner-sharing octahedral tilt angles are 6°.
DOI: 10.17188/1654705
title: Materials Data on Rb2YAgBr6 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: 10.17188/1654707
title: Materials Data on NaTeO6 by Materials Project

description: NaTeO6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.37 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 1.93 Å. O is bonded in a linear geometry to one Na and one Te atom.
DOI: 10.17188/1654708
title: Materials Data on LaInNi5 by Materials Project

description: LaNi5In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a distorted hexagonal planar geometry to eighteen Ni and two In atoms. There are six shorter (2.86 Å) and twelve longer (3.20 Å) La–Ni bond lengths. Both La–In bond lengths are 3.28 Å. In the second La site, La is bonded in a 6-coordinate geometry to twelve Ni and six In atoms. There are six shorter (3.01 Å) and six longer (3.26 Å) La–Ni bond lengths. All La–In bond lengths are 3.32 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent La, three equivalent Ni, and four In atoms. All Ni–Ni bond lengths are 2.46 Å. There are one shorter (2.63 Å) and three longer (2.95 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. There are six shorter (2.48 Å) and three longer (2.86 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. All Ni–Ni bond lengths are 2.49 Å. In the fourth Ni site, Ni is bonded to three La, seven Ni, and two equivalent In atoms to form a mixture of face, edge, and corner-sharing NiLa3In2Ni7 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.49 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.77 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four La and ten Ni atoms. All In–La bond lengths are 3.32 Å. There are a spread of In–Ni bond distances ranging from 2.63–2.95 Å. In the second In site, In is bonded in a 1-coordinate geometry to four La and ten Ni atoms. The In–La bond length is 3.28 Å. In the third In site, In is bonded in a 1-coordinate geometry to four La and ten Ni atoms. All In–Ni bond lengths are 2.77 Å.
DOI: 10.17188/1654709
title: Materials Data on Cu6SnO8 by Materials Project

description: Cu6SnO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. Sn4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.24 Å) and six longer (2.25 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing OCu3Sn tetrahedra. In the second O2- site, O2- is bonded to three Cu2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing OCu3Sn tetrahedra. In the third O2- site, O2- is bonded to three Cu2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing OCu3Sn tetrahedra.
DOI: 10.17188/1654710
title: Materials Data on Cd4InTe4As by Materials Project

description: Cd4InAsTe4 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one As3- and five Te2- atoms to form CdTe5As octahedra that share corners with six CdTe5As octahedra, edges with four equivalent InTe2As4 octahedra, and edges with eight CdTe5As octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Cd–As bond length is 2.82 Å. There are four shorter (3.04 Å) and one longer (3.23 Å) Cd–Te bond lengths. In the second Cd2+ site, Cd2+ is bonded to six Te2- atoms to form CdTe6 octahedra that share a cornercorner with one InTe2As4 octahedra, corners with five CdTe6 octahedra, and edges with twelve CdTe5As octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cd–Te bond distances ranging from 3.02–3.05 Å. In the third Cd2+ site, Cd2+ is bonded to one As3- and five Te2- atoms to form CdTe5As octahedra that share corners with six CdTe5As octahedra, edges with four equivalent InTe2As4 octahedra, and edges with eight CdTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Cd–As bond length is 2.82 Å. There are four shorter (3.04 Å) and one longer (3.23 Å) Cd–Te bond lengths. In3+ is bonded to four equivalent As3- and two Te2- atoms to form InTe2As4 octahedra that share corners with two equivalent CdTe6 octahedra, corners with four equivalent InTe2As4 octahedra, edges with four equivalent InTe2As4 octahedra, and edges with eight CdTe5As octahedra. The corner-sharing octahedral tilt angles are 0°. All In–As bond lengths are 3.03 Å. Both In–Te bond lengths are 3.06 Å. As3- is bonded to two Cd2+ and four equivalent In3+ atoms to form AsCd2In4 octahedra that share corners with two equivalent TeCd6 octahedra, corners with four equivalent AsCd2In4 octahedra, edges with four equivalent AsCd2In4 octahedra, and edges with eight TeCd5In octahedra. The corner-sharing octahedral tilt angles are 0°. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Cd2+ atoms to form TeCd6 octahedra that share a cornercorner with one AsCd2In4 octahedra, corners with five TeCd6 octahedra, and edges with twelve TeCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Te2- site, Te2- is bonded to five Cd2+ and one In3+ atom to form TeCd5In octahedra that share corners with six TeCd6 octahedra, edges with four equivalent AsCd2In4 octahedra, and edges with eight TeCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Te–Cd bond length is 3.05 Å. In the third Te2- site, Te2- is bonded to five Cd2+ and one In3+ atom to form TeCd5In octahedra that share corners with six TeCd6 octahedra, edges with four equivalent AsCd2In4 octahedra, and edges with eight TeCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.
DOI: 10.17188/1654711
title: Materials Data on RbMo2P3O13 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: 10.17188/1654712
title: Materials Data on La4Pr(CoP)10 by Materials Project

description: PrLa4(CoP)10 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Pr–P bond lengths are 3.12 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight P3- atoms. There are four shorter (3.14 Å) and four longer (3.15 Å) La–P bond lengths. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight P3- atoms. There are four shorter (3.13 Å) and four longer (3.14 Å) La–P bond lengths. There are three inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing CoP4 tetrahedra. There are two shorter (2.22 Å) and two longer (2.23 Å) Co–P bond lengths. In the second Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.22 Å. In the third Co+1.50+ site, Co+1.50+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.22 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Co+1.50+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Co+1.50+ atoms. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Co+1.50+ atoms. In the fourth P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Co+1.50+ atoms. In the fifth P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Co+1.50+ atoms.
DOI: 10.17188/1654713
title: Materials Data on Li2NiSnO4 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: 10.17188/1654714
title: Materials Data on Rb2HgPdF6 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: 10.17188/1654716
title: Materials Data on US2O13 by Materials Project

description: UO5(SO4)2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight sulfuric acid molecules and four UO5 ribbons oriented in the (1, 0, 0) direction. In each UO5 ribbon, U is bonded in a 4-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.80–2.85 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a linear geometry to two equivalent U atoms.