cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283299
title: Materials Data on LuCuSe2 by Materials Project

description: LuCuSe2 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with six equivalent LuSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. There are three shorter (2.78 Å) and three longer (2.92 Å) Lu–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent LuSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, and edges with three equivalent LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–58°. There are three shorter (2.44 Å) and one longer (2.49 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Lu3+ and three equivalent Cu1+ atoms to form distorted SeLu3Cu3 octahedra that share corners with six equivalent SeLu3Cu trigonal pyramids, edges with six equivalent SeLu3Cu3 octahedra, and edges with three equivalent SeLu3Cu trigonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Lu3+ and one Cu1+ atom to form distorted SeLu3Cu trigonal pyramids that share corners with six equivalent SeLu3Cu3 octahedra, corners with six equivalent SeLu3Cu trigonal pyramids, and edges with three equivalent SeLu3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 4–74°.
DOI: 10.17188/1283300
title: Materials Data on K2SO4 by Materials Project

description: K2SO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.38 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent KO6 octahedra. There are a spread of K–O bond distances ranging from 2.66–2.83 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 38–48°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one S6+ atom.
DOI: 10.17188/1283301
title: Materials Data on Tb5(RuO6)2 by Materials Project

description: Tb5(RuO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TbO6 octahedra, corners with two equivalent RuO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, edges with two equivalent RuO6 octahedra, and edges with six TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Tb–O bond distances ranging from 2.29–2.39 Å. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, an edgeedge with one TbO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with six TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Tb–O bond distances ranging from 2.29–2.45 Å. In the third Tb3+ site, Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with eight TbO7 pentagonal bipyramids, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.33 Å) and two longer (2.41 Å) Tb–O bond lengths. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with two equivalent TbO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with four TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ru–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with ten OTb4 tetrahedra, corners with three equivalent OTb2Ru2 trigonal pyramids, and edges with four OTb4 tetrahedra. In the second O2- site, O2- is bonded to three Tb3+ and one Ru+4.50+ atom to form distorted OTb3Ru tetrahedra that share corners with ten OTb4 tetrahedra, a cornercorner with one OTb2Ru2 trigonal pyramid, edges with three OTb4 tetrahedra, and edges with two equivalent OTb2Ru2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two equivalent Ru+4.50+ atoms. In the fourth O2- site, O2- is bonded to two Tb3+ and two equivalent Ru+4.50+ atoms to form distorted OTb2Ru2 trigonal pyramids that share corners with eight OTb4 tetrahedra, edges with four equivalent OTb3Ru tetrahedra, and an edgeedge with one OTb2Ru2 trigonal pyramid.
DOI: 10.17188/1283302
title: Materials Data on Na2Sr3As4 by Materials Project

description: Na2Sr3As4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three As2- atoms. There are a spread of Na–As bond distances ranging from 2.97–3.19 Å. In the second Na1+ site, Na1+ is bonded to four As2- atoms to form distorted NaAs4 tetrahedra that share corners with three equivalent SrAs5 square pyramids, corners with two equivalent NaAs4 tetrahedra, and edges with two equivalent SrAs5 square pyramids. There are a spread of Na–As bond distances ranging from 2.91–3.15 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven As2- atoms. There are a spread of Sr–As bond distances ranging from 3.12–3.65 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As2- atoms. There are a spread of Sr–As bond distances ranging from 3.02–3.22 Å. In the third Sr2+ site, Sr2+ is bonded to five As2- atoms to form distorted SrAs5 square pyramids that share corners with two equivalent SrAs5 square pyramids, corners with three equivalent NaAs4 tetrahedra, an edgeedge with one SrAs5 square pyramid, and edges with two equivalent NaAs4 tetrahedra. There are a spread of Sr–As bond distances ranging from 3.07–3.54 Å. There are four inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to three Na1+ and five Sr2+ atoms. In the second As2- site, As2- is bonded in a 7-coordinate geometry to two Na1+, four Sr2+, and one As2- atom. The As–As bond length is 2.59 Å. In the third As2- site, As2- is bonded in a 8-coordinate geometry to two Na1+, five Sr2+, and one As2- atom. The As–As bond length is 2.51 Å. In the fourth As2- site, As2- is bonded in a 6-coordinate geometry to four Sr2+ and two As2- atoms.
DOI: 10.17188/1283303
title: Materials Data on Ba6Ti2Nb10Si8O51 (SG:1) 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: 10.17188/1283304
title: Materials Data on Ca2AlH10IO8 by Materials Project

description: Ca2AlH10O8I crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ca2AlH10O8I sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share edges with three equivalent AlO6 octahedra and edges with three equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.48 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share edges with three equivalent AlO6 octahedra and edges with three equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.48 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with six CaO7 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. There are ten 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one I1- atom. The H–O bond length is 0.99 Å. The H–I bond length is 2.41 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the ninth 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 tenth 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 distorted water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. I1- is bonded in a single-bond geometry to one H1+ atom.
DOI: 10.17188/1283305
title: Materials Data on K2LuZr(PO4)3 by Materials Project

description: K2LuZr(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 3.05–3.36 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.98–3.40 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.18 Å) Lu–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Zr–O bond lengths are 2.12 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Lu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Lu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Zr4+, and one P5+ atom.
DOI: 10.17188/1283306
title: Materials Data on KInI4 by Materials Project

description: KInI4 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 4.09–4.27 Å. In the second K1+ site, K1+ is bonded in a distorted T-shaped geometry to three I1- atoms. There are a spread of K–I bond distances ranging from 3.45–3.53 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of In–I bond distances ranging from 2.73–2.80 Å. In the second In3+ site, In3+ is bonded in a tetrahedral geometry to four I1- atoms. There are two shorter (2.74 Å) and two longer (2.78 Å) In–I bond lengths. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to one K1+ and one In3+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one K1+ and one In3+ atom. In the third I1- site, I1- is bonded in a distorted water-like geometry to two K1+ and one In3+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one K1+ and one In3+ atom. In the fifth I1- site, I1- is bonded in a water-like geometry to one K1+ and one In3+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one K1+ and one In3+ atom.
DOI: 10.17188/1283308
title: Materials Data on La2EuS4 by Materials Project

description: EuLa2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Eu2+ is bonded to eight equivalent S2- atoms to form distorted EuS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent EuS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.98 Å) and four longer (3.12 Å) Eu–S bond lengths. La3+ is bonded to eight equivalent S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with four equivalent EuS8 hexagonal bipyramids, corners with four equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with four equivalent EuS8 hexagonal bipyramids, and faces with four equivalent LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.93–3.13 Å. S2- is bonded to two equivalent Eu2+ and four equivalent La3+ atoms to form a mixture of distorted face, edge, and corner-sharing SLa4Eu2 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.
DOI: 10.17188/1283314
title: Materials Data on NaPr2Cl6 by Materials Project

description: NaPr2Cl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six Cl atoms. There are four shorter (2.94 Å) and two longer (2.95 Å) Na–Cl bond lengths. Pr is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Pr–Cl bond distances ranging from 2.94–3.11 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to one Na and three equivalent Pr atoms to form a mixture of corner and edge-sharing ClNaPr3 tetrahedra. In the second Cl site, Cl is bonded to one Na and three equivalent Pr atoms to form a mixture of corner and edge-sharing ClNaPr3 tetrahedra. In the third Cl site, Cl is bonded to one Na and three equivalent Pr atoms to form a mixture of corner and edge-sharing ClNaPr3 tetrahedra.
DOI: 10.17188/1283315
title: Materials Data on Re3Pb3O10 by Materials Project

description: Re3Pb3O10 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with four equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Re–O bond distances ranging from 1.98–2.01 Å. In the second Re+4.67+ site, Re+4.67+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with four equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 39–41°. There is two shorter (1.98 Å) and four longer (1.99 Å) Re–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with two equivalent PbO8 hexagonal bipyramids, an edgeedge with one PbO7 hexagonal pyramid, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.21–2.77 Å. In the second Pb2+ site, Pb2+ is bonded to eight O2- atoms to form PbO8 hexagonal bipyramids that share edges with two equivalent PbO8 hexagonal bipyramids, edges with four equivalent PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are two shorter (2.44 Å) and six longer (2.70 Å) Pb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.67+ and two Pb2+ atoms. In the second O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.67+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.67+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+4.67+ and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.67+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1283318
title: Materials Data on GaPO4 by Materials Project

description: GaPO4 is quartz (alpha)-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Ga–O bond lengths are 1.84 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra. All P–O bond lengths are 1.55 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom.
DOI: 10.17188/1283320
title: Materials Data on H12C4S3(N3Cl2)2 by Materials Project

description: (CN2H4S)12(CCl4)2(CCl3)2Cl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one carbon tetrachloride molecule, one chloroform molecule, one hydrochloric acid molecule, and six thiouronium molecules.
DOI: 10.17188/1283329
title: Materials Data on Li11MnAs6 by Materials Project

description: Li11MnAs6 is Fluorite-derived structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with three equivalent MnAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.56–2.75 Å. In the second Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with two equivalent MnAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.57–2.74 Å. In the third Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with sixteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.57–2.59 Å. In the fourth Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with two equivalent MnAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.76 Å) Li–As bond lengths. In the fifth Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share a cornercorner with one MnAs4 tetrahedra, corners with fifteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.54–2.86 Å. In the sixth Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with sixteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Li–As bond lengths. In the seventh Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with two equivalent MnAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.85 Å) Li–As bond lengths. Mn2+ is bonded to four As+2.17- atoms to form MnAs4 tetrahedra that share corners with sixteen LiAs4 tetrahedra and edges with six LiAs4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.35 Å) Mn–As bond lengths. There are three inequivalent As+2.17- sites. In the first As+2.17- site, As+2.17- is bonded in a body-centered cubic geometry to seven Li1+ and one Mn2+ atom. In the second As+2.17- site, As+2.17- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the third As+2.17- site, As+2.17- is bonded in a body-centered cubic geometry to seven Li1+ and one Mn2+ atom.
DOI: 10.17188/1283330
title: Materials Data on UP2O7 by Materials Project

description: UP2O7 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.23–2.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent UO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–14°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent UO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–12°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom.