cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1731531
title: Materials Data on Hg(CO2)2 by Materials Project

description: Hg(CO2)2 is alpha structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two mercuric formate molecules. Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Hg–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. 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 distorted bent 120 degrees geometry to one Hg2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom.
DOI: 10.17188/1731532
title: Materials Data on H27C9S2N3O5 by Materials Project

description: C8NH20CN2H4SH3SO5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfuric acid, monohydrate molecules; four tetraethylammonium molecules; and four thiourea molecules.
DOI: 10.17188/1731533
title: Materials Data on Na3SiO9 by Materials Project

description: Na3SiO9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.72 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.72 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.59 Å. Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.59–1.77 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, one Si, and one O atom. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a distorted see-saw-like geometry to three Na and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to three Na atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Si and one O atom. The O–O bond length is 1.36 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to three Na and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to two Na atoms. In the ninth O site, O is bonded in a T-shaped geometry to three Na atoms.
DOI: 10.17188/1731534
title: Materials Data on HfMg by Materials Project

description: Mg(Hf) is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Hf atoms to form a mixture of edge and corner-sharing MgHf6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–Hf bond lengths are 2.86 Å. Hf is bonded to six equivalent Mg atoms to form a mixture of edge and corner-sharing HfMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1731535
title: Materials Data on K5In3F14 by Materials Project

description: K5In3F14 crystallizes in the tetragonal P4/mnc 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 F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.22 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.98 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six F1- atoms to form corner-sharing InF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.09 Å) and two longer (2.15 Å) In–F bond lengths. In the second In3+ site, In3+ is bonded to six F1- atoms to form corner-sharing InF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.09 Å) and four longer (2.12 Å) In–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one In3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two In3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one In3+ atom.
DOI: 10.17188/1731536
title: Materials Data on Ba3(MoN2)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: 10.17188/1731537
title: Materials Data on Eu5B3ClO9 by Materials Project

description: Eu5B3O9Cl crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.54–2.89 Å. Both Eu–Cl bond lengths are 3.13 Å. In the second Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.41–3.01 Å. There are one shorter (2.89 Å) and one longer (3.22 Å) Eu–Cl bond lengths. In the third Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.49–2.84 Å. In the fourth Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.59–2.87 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Eu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Eu2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Eu2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Eu2+, one B3+, and one Cl1- atom. The O–Cl bond length is 3.21 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Eu2+, one B3+, and two equivalent Cl1- atoms. There are one shorter (3.25 Å) and one longer (3.28 Å) O–Cl bond lengths. Cl1- is bonded in a 2-coordinate geometry to six Eu2+ and six O2- atoms.
DOI: 10.17188/1731538
title: Materials Data on KPO3 by Materials Project

description: KPO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two KPO3 sheets oriented in the (1, 0, 0) direction. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.83 Å. P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one P5+ atom.
DOI: 10.17188/1731539
title: Materials Data on Li3Mn5(NiO6)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: 10.17188/1731540
title: Materials Data on Ca3UN4 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: 10.17188/1731541
title: Materials Data on Pr(Cu2P)2 by Materials Project

description: Pr(Cu2P)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eleven Cu and six P atoms. There are a spread of Pr–Cu bond distances ranging from 3.11–3.47 Å. There are a spread of Pr–P bond distances ranging from 2.95–3.08 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to ten Cu and six P atoms. There are a spread of Pr–Cu bond distances ranging from 3.11–3.28 Å. All Pr–P bond lengths are 2.97 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 2-coordinate geometry to one Pr, nine Cu, and two equivalent P atoms. There are a spread of Cu–Cu bond distances ranging from 2.41–2.76 Å. Both Cu–P bond lengths are 2.46 Å. In the second Cu site, Cu is bonded in a distorted water-like geometry to two equivalent Pr, four equivalent Cu, and two P atoms. Both Cu–P bond lengths are 2.42 Å. In the third Cu site, Cu is bonded to five Pr and four P atoms to form a mixture of distorted face, edge, and corner-sharing CuPr5P4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.44–2.50 Å. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to three Pr, one Cu, and three P atoms. There are two shorter (2.40 Å) and one longer (2.48 Å) Cu–P bond lengths. In the fifth Cu site, Cu is bonded in a distorted trigonal non-coplanar geometry to two Pr, two equivalent Cu, and three P atoms. There are one shorter (2.31 Å) and two longer (2.41 Å) Cu–P bond lengths. In the sixth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Pr, one Cu, and four P atoms. There are a spread of Cu–P bond distances ranging from 2.34–2.60 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Cu atoms. In the second P site, P is bonded in a 9-coordinate geometry to three Pr and six Cu atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Pr and five Cu atoms.
DOI: 10.17188/1731542
title: Materials Data on SiAs3 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: 10.17188/1731543
title: Materials Data on LiFeP2H5O9 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: 10.17188/1731544
title: Materials Data on Tb5Ni2Bi by Materials Project

description: Tb5Ni2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Ni and two equivalent Bi atoms to form distorted TbNi4Bi2 octahedra that share corners with six equivalent TbNi4Bi2 octahedra, corners with sixteen equivalent TbNi3Bi2 square pyramids, and faces with eight equivalent TbNi3Bi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–50°. All Tb–Ni bond lengths are 3.01 Å. Both Tb–Bi bond lengths are 3.41 Å. In the second Tb site, Tb is bonded to three equivalent Ni and two equivalent Bi atoms to form distorted TbNi3Bi2 square pyramids that share corners with four equivalent TbNi4Bi2 octahedra, corners with twelve equivalent TbNi3Bi2 square pyramids, edges with seven equivalent TbNi3Bi2 square pyramids, faces with two equivalent TbNi4Bi2 octahedra, and a faceface with one TbNi3Bi2 square pyramid. The corner-sharing octahedra tilt angles range from 42–61°. There are two shorter (2.88 Å) and one longer (2.93 Å) Tb–Ni bond lengths. Both Tb–Bi bond lengths are 3.32 Å. Ni is bonded in a 8-coordinate geometry to eight Tb atoms. Bi is bonded in a distorted q6 geometry to ten Tb atoms.
DOI: 10.17188/1731546
title: Materials Data on DyMoBrO4 by Materials Project

description: DyMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.71 Å. There are a spread of Dy–Br bond distances ranging from 2.90–2.93 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Dy–O bond distances ranging from 2.30–2.45 Å. The Dy–Br bond length is 3.00 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+, one Mo6+, and three equivalent Br1- atoms. There are one shorter (3.37 Å) and two longer (3.59 Å) O–Br bond lengths. In the second O2- site, O2- is bonded in a distorted linear geometry to one Dy3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.14 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.39 Å) and one longer (3.43 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.30 Å) and one longer (3.46 Å) O–Br bond lengths. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Dy3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.13 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Dy3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Dy3+ and nine O2- atoms.
DOI: 10.17188/1731547
title: Materials Data on NbSiRh by Materials Project

description: NbRhSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb is bonded in a 10-coordinate geometry to six equivalent Rh and four equivalent Si atoms. All Nb–Rh bond lengths are 2.94 Å. All Nb–Si bond lengths are 2.55 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Nb and four equivalent Si atoms. All Rh–Si bond lengths are 2.55 Å. Si is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Rh atoms.
DOI: 10.17188/1731548
title: Materials Data on ZnFe(SO8)2 by Materials Project

description: FeZn(SO7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two FeZn(SO7)2 ribbons oriented in the (1, 0, 0) direction. In each FeZn(SO7)2 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–O bond distances ranging from 1.82–2.19 Å. Zn is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.84–2.57 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S site, S is bonded in a trigonal planar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.42–1.46 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Zn atom. In the eighth O site, O is bonded in a single-bond geometry to one Zn atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the fourteenth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1731549
title: Materials Data on NdCo5P3 by Materials Project

description: NdCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd3+ is bonded to six P3- atoms to form distorted NdP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent NdP6 pentagonal pyramids. There are a spread of Nd–P bond distances ranging from 2.84–2.91 Å. There are five inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.20–2.59 Å. In the second Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent NdP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.32–2.35 Å. In the third Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent NdP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.20–2.35 Å. In the fourth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent NdP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent NdP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.30–2.32 Å. In the fifth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six equivalent NdP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one NdP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.14–2.26 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nd3+ and seven Co+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nd3+ and seven Co+1.20+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nd3+ and seven Co+1.20+ atoms.
DOI: 10.17188/1731550
title: Materials Data on CeU2S5 by Materials Project

description: U2CeS5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent U+3.50+ sites. In the first U+3.50+ site, U+3.50+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.64–2.84 Å. In the second U+3.50+ site, U+3.50+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.81–3.01 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–2.99 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three U+3.50+ and two equivalent Ce3+ atoms to form SCe2U3 square pyramids that share corners with four equivalent SCe2U3 square pyramids, corners with five equivalent SCe2U3 trigonal bipyramids, corners with eight SCeU3 trigonal pyramids, edges with three SCe2U3 square pyramids, edges with two equivalent SCe2U3 trigonal bipyramids, edges with two SCeU3 trigonal pyramids, and a faceface with one SCe2U3 square pyramid. In the second S2- site, S2- is bonded to three U+3.50+ and one Ce3+ atom to form distorted SCeU3 trigonal pyramids that share corners with six SCe2U3 square pyramids, corners with two equivalent SCe2U3 trigonal bipyramids, corners with six SCeU3 trigonal pyramids, edges with three SCe2U3 square pyramids, edges with two equivalent SCe2U3 trigonal bipyramids, and an edgeedge with one SCeU3 trigonal pyramid. In the third S2- site, S2- is bonded to three U+3.50+ and one Ce3+ atom to form distorted SCeU3 trigonal pyramids that share corners with six SCe2U3 square pyramids, corners with two equivalent SCe2U3 trigonal bipyramids, corners with six SCeU3 trigonal pyramids, edges with three SCe2U3 square pyramids, edges with two equivalent SCe2U3 trigonal bipyramids, and an edgeedge with one SCeU3 trigonal pyramid. In the fourth S2- site, S2- is bonded to three U+3.50+ and two equivalent Ce3+ atoms to form distorted SCe2U3 square pyramids that share corners with eight SCe2U3 square pyramids, a cornercorner with one SCe2U3 trigonal bipyramid, corners with four SCeU3 trigonal pyramids, an edgeedge with one SCe2U3 square pyramid, edges with four equivalent SCe2U3 trigonal bipyramids, edges with four SCeU3 trigonal pyramids, and a faceface with one SCe2U3 square pyramid. In the fifth S2- site, S2- is bonded to three U+3.50+ and two equivalent Ce3+ atoms to form distorted SCe2U3 trigonal bipyramids that share corners with six SCe2U3 square pyramids, corners with four equivalent SCe2U3 trigonal bipyramids, corners with four SCeU3 trigonal pyramids, edges with six SCe2U3 square pyramids, and edges with four SCeU3 trigonal pyramids.