cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282673
title: Materials Data on Li3(RuO3)2 by Materials Project

description: Li3(RuO3)2 is beta Plutonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 10-coordinate geometry to one Li1+, two Ru+4.50+, and six O2- atoms. The Li–Li bond length is 1.88 Å. There are one shorter (2.26 Å) and one longer (2.32 Å) Li–Ru bond lengths. There are a spread of Li–O bond distances ranging from 2.01–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two Ru+4.50+ and seven O2- atoms. There are one shorter (2.05 Å) and one longer (2.17 Å) Li–Ru bond lengths. There are a spread of Li–O bond distances ranging from 2.15–2.79 Å. In the third Li1+ site, Li1+ is bonded in a 10-coordinate geometry to two equivalent Li1+, two equivalent Ru+4.50+, and six O2- atoms. Both Li–Ru bond lengths are 2.09 Å. There are a spread of Li–O bond distances ranging from 2.30–2.53 Å. In the fourth Li1+ site, Li1+ is bonded in a 12-coordinate geometry to two equivalent Ru+4.50+ and eight O2- atoms. Both Li–Ru bond lengths are 2.03 Å. There are a spread of Li–O bond distances ranging from 2.36–2.78 Å. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded in a 10-coordinate geometry to three Li1+, one Ru+4.50+, and six O2- atoms. The Ru–Ru bond length is 2.00 Å. There are a spread of Ru–O bond distances ranging from 2.15–2.42 Å. In the second Ru+4.50+ site, Ru+4.50+ is bonded in a 10-coordinate geometry to three Li1+, one Ru+4.50+, and six O2- atoms. The Ru–Ru bond length is 2.12 Å. There are a spread of Ru–O bond distances ranging from 2.23–2.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Ru+4.50+, and two O2- atoms. There are one shorter (2.03 Å) and one longer (2.23 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+, one Ru+4.50+, and three O2- atoms. There are a spread of O–O bond distances ranging from 1.98–2.20 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, three Ru+4.50+, and five O2- atoms. There are a spread of O–O bond distances ranging from 1.89–2.25 Å. In the fourth O2- site, O2- is bonded in a 11-coordinate geometry to five Li1+, one Ru+4.50+, and three O2- atoms. The O–O bond length is 2.27 Å. In the fifth O2- site, O2- is bonded in a 12-coordinate geometry to three Li1+, three Ru+4.50+, and six O2- atoms. There are one shorter (2.03 Å) and one longer (2.46 Å) O–O bond lengths. In the sixth O2- site, O2- is bonded in a 12-coordinate geometry to four Li1+, two Ru+4.50+, and six O2- atoms. The O–O bond length is 1.99 Å.
DOI: 10.17188/1282676
title: Materials Data on Nb3IrS8 by Materials Project

description: Nb3IrS8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Nb3IrS8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Nb–S bond distances ranging from 1.97–2.65 Å. In the second Nb4+ site, Nb4+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Nb–S bond distances ranging from 2.03–2.60 Å. In the third Nb4+ site, Nb4+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Nb–S bond distances ranging from 1.94–3.10 Å. Ir4+ is bonded in a 2-coordinate geometry to two S2- atoms. There is one shorter (1.95 Å) and one longer (2.02 Å) Ir–S bond length. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Nb4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Nb4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Nb4+ and one Ir4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Nb4+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Nb4+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Nb4+ and one Ir4+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Nb4+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to two Nb4+ atoms.
DOI: 10.17188/1282677
title: Materials Data on NaNO2 by Materials Project

description: NaNO2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two ammonia molecules and one NaO2 sheet oriented in the (0, 0, 1) direction. In the NaO2 sheet, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.40 Å. O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one O2- atom. The O–O bond length is 1.35 Å.
DOI: 10.17188/1282679
title: Materials Data on CaZr4O9 by Materials Project

description: CaZr4O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted edge-sharing CaO6 octahedra. There are two shorter (2.29 Å) and four longer (2.34 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.17 Å) and two longer (2.31 Å) Ca–O bond lengths. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.28 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.35 Å. In the third Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.43 Å. In the fourth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.53 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Zr4+ atoms to form distorted OCaZr3 tetrahedra that share corners with six OCaZr3 tetrahedra and edges with four OZr4 tetrahedra. In the second O2- site, O2- is bonded to three Ca2+ and one Zr4+ atom to form a mixture of corner and edge-sharing OCa3Zr tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with four OCa3Zr tetrahedra and edges with four OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with four OCaZr3 tetrahedra and edges with four OZr4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Zr4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.
DOI: 10.17188/1282680
title: Materials Data on Al2PbSe4 by Materials Project

description: Al2PbSe4 is I4/mcm-derived structured and crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.41–2.44 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.26 Å) and four longer (3.31 Å) Pb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Al3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Al3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1282681
title: Materials Data on HoAgSe2 by Materials Project

description: AgHoSe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent HoSe6 octahedra, edges with four equivalent HoSe6 octahedra, and edges with eight AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ho–Se bond distances ranging from 2.85–2.87 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent HoSe6 octahedra, edges with four equivalent HoSe6 octahedra, and edges with eight AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are one shorter (2.85 Å) and five longer (2.86 Å) Ho–Se bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent HoSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ag–Se bond distances ranging from 2.85–3.19 Å. In the second Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent HoSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ag–Se bond distances ranging from 2.83–3.21 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ho3+ and three Ag1+ atoms to form a mixture of edge and corner-sharing SeHo3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second Se2- site, Se2- is bonded to three Ho3+ and three Ag1+ atoms to form a mixture of edge and corner-sharing SeHo3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third Se2- site, Se2- is bonded to three Ho3+ and three Ag1+ atoms to form a mixture of edge and corner-sharing SeHo3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth Se2- site, Se2- is bonded to three Ho3+ and three Ag1+ atoms to form a mixture of edge and corner-sharing SeHo3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.
DOI: 10.17188/1282682
title: Materials Data on Li2Ta2O3 by Materials Project

description: Li2Ta2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.37 Å. In the second Li site, Li is bonded in a bent 120 degrees geometry to two O atoms. There are one shorter (1.99 Å) and one longer (2.01 Å) Li–O bond lengths. In the third Li site, Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.27 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.37 Å. There are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a T-shaped geometry to three O atoms. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. In the second Ta site, Ta is bonded in a T-shaped geometry to three O atoms. There are a spread of Ta–O bond distances ranging from 1.95–2.01 Å. In the third Ta site, Ta is bonded in a T-shaped geometry to three O atoms. There are a spread of Ta–O bond distances ranging from 1.94–2.02 Å. In the fourth Ta site, Ta is bonded in a T-shaped geometry to three O atoms. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ta atoms. In the second O site, O is bonded to two Li and two Ta atoms to form corner-sharing OLi2Ta2 trigonal pyramids. In the third O site, O is bonded to two Li and two Ta atoms to form corner-sharing OLi2Ta2 trigonal pyramids. In the fourth O site, O is bonded to two Li and two Ta atoms to form distorted corner-sharing OLi2Ta2 trigonal pyramids. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ta atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to two Li and two Ta atoms.
DOI: 10.17188/1282683
title: Materials Data on Nb15IrS32 by Materials Project

description: (NbS2)15IrS2 is Cyanogen Chloride-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one IrS2 cluster and fifteen NbS2 clusters. In the IrS2 cluster, Ir4+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) Ir–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one Ir4+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one Ir4+ atom. In each NbS2 cluster, Nb4+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.63 Å) and one longer (1.68 Å) Nb–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one Nb4+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one Nb4+ atom.
DOI: 10.17188/1282685
title: Materials Data on Tl2Fe3Se4 by Materials Project

description: Fe3Tl2Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.42 Å. In the second Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.38 Å. In the third Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.43 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.38–3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.42–3.47 Å. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.41–3.49 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms.
DOI: 10.17188/1282686
title: Materials Data on H(CO)2 by Materials Project

description: H(CO)2 crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of eight methanol with formaldehyde molecules. 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 O2- atom. The C–O bond length is 1.28 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. H1- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.35 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom.
DOI: 10.17188/1282687
title: Materials Data on Eu3Sm3S8 by Materials Project

description: Eu3Sm3S8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Eu+2.33+ sites. In the first Eu+2.33+ site, Eu+2.33+ is bonded to eight S2- atoms to form distorted EuS8 hexagonal bipyramids that share corners with four equivalent EuS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with four equivalent EuS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Eu–S bond distances ranging from 2.88–3.13 Å. In the second Eu+2.33+ site, Eu+2.33+ is bonded to eight S2- atoms to form distorted EuS8 hexagonal bipyramids that share corners with two equivalent EuS8 hexagonal bipyramids, corners with six SmS8 hexagonal bipyramids, edges with four equivalent EuS8 hexagonal bipyramids, faces with two equivalent EuS8 hexagonal bipyramids, and faces with six SmS8 hexagonal bipyramids. There are a spread of Eu–S bond distances ranging from 2.87–3.10 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to eight S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with two equivalent SmS8 hexagonal bipyramids, corners with six EuS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with two equivalent SmS8 hexagonal bipyramids, and faces with six EuS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.84–3.09 Å. In the second Sm3+ site, Sm3+ is bonded to eight S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with four equivalent EuS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent EuS8 hexagonal bipyramids, faces with four equivalent EuS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.82–3.04 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Eu+2.33+ and three Sm3+ atoms. In the second S2- site, S2- is bonded to three Eu+2.33+ and three Sm3+ atoms to form a mixture of distorted face and corner-sharing SSm3Eu3 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Eu+2.33+ and three Sm3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Eu+2.33+ and three Sm3+ atoms.
DOI: 10.17188/1282688
title: Materials Data on TmNi2B2C by Materials Project

description: TmNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Tm–C bond lengths are 2.47 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CTm4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Ni–B bond lengths are 2.08 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Tm3+ and two equivalent B3- atoms to form distorted CTm4B2 octahedra that share corners with four equivalent CTm4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CTm4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1282689
title: Materials Data on CuAgO2 by Materials Project

description: AgCuO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.52 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.88 Å) and two longer (1.90 Å) Cu–O bond length. O2- is bonded in a 2-coordinate geometry to three equivalent Ag1+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1282690
title: Materials Data on Yb(HoS2)2 by Materials Project

description: Yb(HoS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent HoS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent HoS8 hexagonal bipyramids. There are four shorter (2.80 Å) and four longer (3.00 Å) Yb–S bond lengths. Ho3+ is bonded to eight equivalent S2- atoms to form distorted HoS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent HoS8 hexagonal bipyramids, edges with four equivalent HoS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent HoS8 hexagonal bipyramids. There are a spread of Ho–S bond distances ranging from 2.74–2.98 Å. S2- is bonded to two equivalent Yb2+ and four equivalent Ho3+ atoms to form a mixture of distorted corner, edge, and face-sharing SYb2Ho4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.
DOI: 10.17188/1282691
title: Materials Data on Ba2U2O3 by Materials Project

description: Ba2U2O3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a linear geometry to two O atoms. There are one shorter (2.75 Å) and one longer (2.86 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. There are two inequivalent U sites. In the first U site, U is bonded in a T-shaped geometry to three O atoms. All U–O bond lengths are 2.16 Å. In the second U site, U is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are one shorter (2.16 Å) and two longer (2.18 Å) U–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to two Ba and two equivalent U atoms to form a mixture of distorted edge and corner-sharing OBa2U2 trigonal pyramids. In the second O site, O is bonded to two equivalent Ba and two U atoms to form a mixture of distorted edge and corner-sharing OBa2U2 tetrahedra. In the third O site, O is bonded to two Ba and two equivalent U atoms to form distorted corner-sharing OBa2U2 trigonal pyramids.