cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1694613
title: Materials Data on Nb4NO3 by Materials Project

description: Nb4NO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb+2.25+ sites. In the first Nb+2.25+ site, Nb+2.25+ is bonded in a distorted trigonal planar geometry to one N3- and two O2- atoms. The Nb–N bond length is 2.04 Å. There are one shorter (2.05 Å) and one longer (2.10 Å) Nb–O bond lengths. In the second Nb+2.25+ site, Nb+2.25+ is bonded in a distorted T-shaped geometry to one N3- and two O2- atoms. The Nb–N bond length is 2.22 Å. There are one shorter (2.01 Å) and one longer (2.12 Å) Nb–O bond lengths. In the third Nb+2.25+ site, Nb+2.25+ is bonded in a distorted trigonal pyramidal geometry to one N3- and three O2- atoms. The Nb–N bond length is 2.12 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.10 Å. In the fourth Nb+2.25+ site, Nb+2.25+ is bonded in a distorted T-shaped geometry to one N3- and two O2- atoms. The Nb–N bond length is 2.03 Å. There are one shorter (1.98 Å) and one longer (2.03 Å) Nb–O bond lengths. N3- is bonded in a distorted tetrahedral geometry to four Nb+2.25+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+2.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+2.25+ atoms.
DOI: 10.17188/1694614
title: Materials Data on KCaBr3 by Materials Project

description: KCaBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.33–3.90 Å. Ca2+ is bonded to six Br1- atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are two shorter (2.91 Å) and four longer (2.92 Å) Ca–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing BrK2Ca2 tetrahedra.
DOI: 10.17188/1694615
title: Materials Data on Mn(ClO)2 by Materials Project

description: Mn(OCl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Mn(OCl)2 ribbons oriented in the (0, 0, 1) direction. Mn is bonded to two equivalent O and four equivalent Cl atoms to form distorted edge-sharing MnCl4O2 octahedra. Both Mn–O bond lengths are 1.75 Å. There are two shorter (2.42 Å) and two longer (2.58 Å) Mn–Cl bond lengths. O is bonded in a single-bond geometry to one Mn atom. Cl is bonded in an L-shaped geometry to two equivalent Mn atoms.
DOI: 10.17188/1694616
title: Materials Data on Ac3Pa by Materials Project

description: PaAc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa is bonded to twelve equivalent Ac atoms to form PaAc12 cuboctahedra that share corners with six equivalent PaAc12 cuboctahedra, corners with twelve equivalent AcAc8Pa4 cuboctahedra, edges with eighteen equivalent AcAc8Pa4 cuboctahedra, faces with eight equivalent PaAc12 cuboctahedra, and faces with twelve equivalent AcAc8Pa4 cuboctahedra. There are six shorter (3.77 Å) and six longer (3.82 Å) Pa–Ac bond lengths. Ac is bonded to four equivalent Pa and eight equivalent Ac atoms to form distorted AcAc8Pa4 cuboctahedra that share corners with four equivalent PaAc12 cuboctahedra, corners with fourteen equivalent AcAc8Pa4 cuboctahedra, edges with six equivalent PaAc12 cuboctahedra, edges with twelve equivalent AcAc8Pa4 cuboctahedra, faces with four equivalent PaAc12 cuboctahedra, and faces with sixteen equivalent AcAc8Pa4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.70–3.95 Å.
DOI: 10.17188/1694617
title: Materials Data on Na3Ru by Materials Project

description: Na3Ru crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded in a distorted see-saw-like geometry to four equivalent Ru atoms. There are two shorter (3.19 Å) and two longer (3.24 Å) Na–Ru bond lengths. Ru is bonded to twelve equivalent Na atoms to form a mixture of corner and face-sharing RuNa12 cuboctahedra.
DOI: 10.17188/1694618
title: Materials Data on Ti4Cr3(PO4)6 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: 10.17188/1694620
title: Materials Data on U(BO2)4 by Materials Project

description: U(BO2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.56 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U4+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and two B3+ atoms.
DOI: 10.17188/1694621
title: Materials Data on CsCuPS3 by Materials Project

description: CsCuPS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.61–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.61–3.78 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.27 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.27 Å) Cu–S bond lengths. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to two Cs1+, one Cu1+, and one P4+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to three Cs1+, one Cu1+, and one P4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to three Cs1+, one Cu1+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Cs1+, one Cu1+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Cu1+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to three Cs1+, one Cu1+, and one P4+ atom.
DOI: 10.17188/1694622
title: Materials Data on GdAg3 by Materials Project

description: GdAg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded to twelve equivalent Ag atoms to form a mixture of face and corner-sharing GdAg12 cuboctahedra. There are six shorter (3.15 Å) and six longer (3.18 Å) Gd–Ag bond lengths. Ag is bonded in a 12-coordinate geometry to four equivalent Gd atoms.
DOI: 10.17188/1694623
title: Materials Data on WO4 by Materials Project

description: WO4 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two WO4 clusters. there are two inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.34 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.20 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one W atom. In the second O site, O is bonded in a distorted T-shaped geometry to three W atoms. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifth O site, O is bonded in a single-bond geometry to one W atom.
DOI: 10.17188/1694624
title: Materials Data on KAu(Br2O)2 by Materials Project

description: KAu(OBr2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two KAu(OBr2)2 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.72 Å) and two longer (2.88 Å) K–O bond lengths. Au1+ is bonded in a square co-planar geometry to four Br+0.50+ atoms. There are two shorter (2.46 Å) and two longer (2.59 Å) Au–Br bond lengths. O2- is bonded in a trigonal non-coplanar geometry to two equivalent K1+ and one Br+0.50+ atom. The O–Br bond length is 1.74 Å. There are two inequivalent Br+0.50+ sites. In the first Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Au1+ atom. In the second Br+0.50+ site, Br+0.50+ is bonded in a distorted water-like geometry to one Au1+ and one O2- atom.
DOI: 10.17188/1694625
title: Materials Data on LaF3 by Materials Project

description: LaF3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of La–F bond distances ranging from 2.47–2.90 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to four equivalent La3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms.
DOI: 10.17188/1694626
title: Materials Data on KBCNF3 by Materials Project

description: KBCNF3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to three equivalent N3- and seven F1- atoms. There are a spread of K–N bond distances ranging from 2.99–3.45 Å. There are a spread of K–F bond distances ranging from 2.79–3.16 Å. B3+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All B–F bond lengths are 1.42 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C2+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to three equivalent K1+ and one B3+ atom.
DOI: 10.17188/1694627
title: Materials Data on LuGaAu by Materials Project

description: LuAuGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ga atoms. There are a spread of Lu–Au bond distances ranging from 3.01–3.19 Å. There are a spread of Lu–Ga bond distances ranging from 3.09–3.22 Å. Au is bonded in a 10-coordinate geometry to six equivalent Lu, one Au, and three equivalent Ga atoms. The Au–Au bond length is 2.81 Å. There are two shorter (2.58 Å) and one longer (2.86 Å) Au–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Lu, three equivalent Au, and one Ga atom. The Ga–Ga bond length is 2.54 Å.
DOI: 10.17188/1694628
title: Materials Data on Sm2(MoO4)3 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: 10.17188/1694629
title: Materials Data on Mn3Fe2Sb(PO4)6 by Materials Project

description: Mn3Fe2Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.09 Å) Mn–O bond lengths. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (2.02 Å) and three longer (2.14 Å) Mn–O bond lengths. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.98 Å) and three longer (2.08 Å) Mn–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.14 Å) and three longer (2.30 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and faces with two MnO6 octahedra. There are three shorter (2.18 Å) and three longer (2.20 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (2.02 Å) Sb–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one SbO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one SbO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.33+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.33+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Sb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.33+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom.
DOI: 10.17188/1694630
title: Materials Data on YSnPt2 by Materials Project

description: YPt2Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to six equivalent Pt and six equivalent Sn atoms. All Y–Pt bond lengths are 2.89 Å. All Y–Sn bond lengths are 3.48 Å. Pt is bonded in a 8-coordinate geometry to three equivalent Y, one Pt, and four equivalent Sn atoms. The Pt–Pt bond length is 2.70 Å. There are one shorter (2.79 Å) and three longer (3.10 Å) Pt–Sn bond lengths. Sn is bonded in a 2-coordinate geometry to six equivalent Y and eight equivalent Pt atoms.
DOI: 10.17188/1694631
title: Materials Data on NiSO11 by Materials Project

description: NiO7SO4 is Modderite structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four sulfuric acid molecules and four NiO7 clusters. In each NiO7 cluster, Ni is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ni–O bond distances ranging from 1.65–2.19 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Ni and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one Ni atom.
DOI: 10.17188/1694632
title: Materials Data on Li3Fe2(CoO4)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: 10.17188/1694633
title: Materials Data on Cd2Sb5O2F31 by Materials Project

description: Cd2Sb5F31O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one Cd2Sb5F31 sheet oriented in the (0, 0, 1) direction. In the Cd2Sb5F31 sheet, Cd is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Cd–F bond distances ranging from 2.22–2.58 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.94 Å. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. There are sixteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a linear geometry to two equivalent Cd atoms. In the seventh F site, F is bonded in a distorted linear geometry to one Cd and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a distorted bent 150 degrees geometry to one Cd and one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a distorted single-bond geometry to one Cd and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom.
DOI: 10.17188/1694634
title: Materials Data on AgC8S4N4Cl by Materials Project

description: AgC8N4S4Cl is beta Sn-derived structured and crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two silver molecules and two C8N4S4Cl clusters. In each C8N4S4Cl cluster, there are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one C+2.50+ and one N3- atom. The C–C bond length is 1.32 Å. The C–N bond length is 1.20 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to one C+2.50+ and one S2- atom. The C–S bond length is 1.55 Å. N3- is bonded in a single-bond geometry to one C+2.50+ and one Cl1- atom. The N–Cl bond length is 2.70 Å. S2- is bonded in a 1-coordinate geometry to one C+2.50+ atom. Cl1- is bonded in a distorted square co-planar geometry to four equivalent N3- atoms.
DOI: 10.17188/1694635
title: Materials Data on RbU(SeO4)2 by Materials Project

description: RbU(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.19 Å. U5+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.45 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.67 Å) and two longer (1.71 Å) Se–O bond length. In the second Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U5+, and one Se5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U5+, and one Se5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U5+, and one Se5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one U5+ and one Se5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U5+, and one Se5+ atom.