cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1713475
title: Materials Data on Sm5P12Ru19 by Materials Project

description: Sm5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Sm–Ru bond distances ranging from 3.06–3.37 Å. There are four shorter (3.08 Å) and two longer (3.12 Å) Sm–P bond lengths. In the second Sm site, Sm is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are three shorter (3.15 Å) and six longer (3.16 Å) Sm–Ru bond lengths. All Sm–P bond lengths are 3.01 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent P atoms. All Ru–P bond lengths are 2.35 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.85 Å) and four longer (2.90 Å) Ru–Ru bond lengths. There are one shorter (2.27 Å) and four longer (2.82 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Sm, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.84 Å. There are two shorter (2.30 Å) and two longer (2.35 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Sm, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.83 Å. There are one shorter (2.37 Å) and three longer (2.41 Å) Ru–P bond lengths. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Sm, five Ru, and four P atoms. The Ru–Ru bond length is 2.73 Å. There are a spread of Ru–P bond distances ranging from 2.32–2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Sm and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ru atoms.
DOI: 10.17188/1713476
title: Materials Data on VF5 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: 10.17188/1713477
title: Materials Data on Cs3B3Se10 by Materials Project

description: Cs3B3Se10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.20- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.20- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.32 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eleven Se+1.20- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.10 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. In the second B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.11 Å. In the third B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) B–Se bond lengths. There are ten inequivalent Se+1.20- sites. In the first Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Cs1+ and one B3+ atom. In the second Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Cs1+ and one B3+ atom. In the third Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to four Cs1+ and one B3+ atom. In the fourth Se+1.20- site, Se+1.20- is bonded in a distorted water-like geometry to three Cs1+ and two B3+ atoms. In the fifth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to four Cs1+ and one B3+ atom. In the sixth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two Cs1+ and one B3+ atom. In the seventh Se+1.20- site, Se+1.20- is bonded in a distorted water-like geometry to three Cs1+ and two B3+ atoms. In the eighth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one B3+ atom. In the ninth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to four Cs1+ and one B3+ atom. In the tenth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Cs1+ and one B3+ atom.
DOI: 10.17188/1713478
title: Materials Data on Cd2Cu10Sb4S13 by Materials Project

description: Cu10Cd2Sb4S13 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.33 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.24 Å) and one longer (2.34 Å) Cu–S bond lengths. Cd2+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.50 Å) and one longer (2.55 Å) Cd–S bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.46 Å) and one longer (2.50 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Cu1+ and two equivalent Cd2+ atoms to form corner-sharing SCd2Cu4 octahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Cd2+, and one Sb3+ atom to form SCdCu2Sb tetrahedra that share a cornercorner with one SCd2Cu4 octahedra and corners with nine SCdCu2Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the third S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SCd2Cu4 octahedra and corners with nine SCdCu2Sb tetrahedra. The corner-sharing octahedral tilt angles are 50°.
DOI: 10.17188/1713479
title: Materials Data on MnGa2P3H4NO14 by Materials Project

description: MnGa2P3NH4O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent GaO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.18 Å. Ga+2.50+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ga–O bond distances ranging from 1.84–2.18 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 four equivalent GaO5 trigonal bipyramids and an edgeedge with one MnO6 octahedra. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. N3- is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.94 Å) and two longer (3.13 Å) N–O bond lengths. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga+2.50+, one P5+, and one N3- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+, one P5+, and one N3- atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Ga+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn7+ and two H1+ atoms.
DOI: 10.17188/1713480
title: Materials Data on Ba2Ni5Ge4 by Materials Project

description: Ba2Ni5Ge4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to two equivalent Ni and seven Ge atoms. Both Ba–Ni bond lengths are 3.44 Å. There are a spread of Ba–Ge bond distances ranging from 3.37–3.51 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Ni and four Ge atoms. Both Ni–Ni bond lengths are 2.67 Å. There are a spread of Ni–Ge bond distances ranging from 2.30–2.37 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Ba, one Ni, and four Ge atoms. The Ni–Ni bond length is 2.49 Å. There are a spread of Ni–Ge bond distances ranging from 2.33–2.45 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Ni and six Ge atoms. There are four shorter (2.58 Å) and two longer (2.81 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ba and seven Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five equivalent Ba and four Ni atoms.
DOI: 10.17188/1713481
title: Materials Data on Li4Fe9CoO20 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: 10.17188/1713482
title: Materials Data on Dy2Ga8Fe by Materials Project

description: Dy2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with eight equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent GaDy4Ga8 cuboctahedra, and faces with five equivalent DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.00–3.06 Å. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Dy, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–3.02 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Dy, two equivalent Fe, and seven Ga atoms. There are one shorter (2.55 Å) and two longer (2.99 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Dy, two equivalent Fe, and seven Ga atoms. Both Ga–Dy bond lengths are 3.00 Å. There are two shorter (2.99 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, edges with eight equivalent DyGa12 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with eight equivalent GaDy4Ga8 cuboctahedra. There are four shorter (3.02 Å) and four longer (3.07 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Dy and eight Ga atoms.
DOI: 10.17188/1713483
title: Materials Data on MnVPbO5 by Materials Project

description: VMnPbO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are two shorter (1.90 Å) and four longer (2.17 Å) Mn–O bond lengths. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, two equivalent Mn3+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ and three equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Mn3+, and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn3+ and one Pb2+ atom.
DOI: 10.17188/1713484
title: Materials Data on KFeAs2 by Materials Project

description: KFeAs2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent As2- atoms. All K–As bond lengths are 3.54 Å. Fe3+ is bonded to four equivalent As2- atoms to form distorted corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.23 Å. As2- is bonded in a distorted bent 120 degrees geometry to four equivalent K1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1713485
title: Materials Data on La6Fe13Pb by Materials Project

description: La6Fe13Pb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to twelve Fe and one Pb atom. There are a spread of La–Fe bond distances ranging from 3.07–3.27 Å. The La–Pb bond length is 3.49 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Fe and two equivalent Pb atoms. There are a spread of La–Fe bond distances ranging from 3.01–3.37 Å. Both La–Pb bond lengths are 3.43 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three La and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.73 Å. In the second Fe site, Fe is bonded to five La and seven Fe atoms to form a mixture of distorted face and corner-sharing FeLa5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.53–2.63 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FeLa2Fe10 cuboctahedra and faces with twelve FeLa5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded to two equivalent La and ten Fe atoms to form a mixture of face and corner-sharing FeLa2Fe10 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.54 Å) Fe–Fe bond lengths. Pb is bonded in a distorted q6 geometry to ten La atoms.
DOI: 10.17188/1713486
title: Materials Data on InAgAu2 by Materials Project

description: Au2AgIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Au1- is bonded in a body-centered cubic geometry to four equivalent Ag1+ and four equivalent In1+ atoms. All Au–Ag bond lengths are 2.92 Å. All Au–In bond lengths are 2.92 Å. Ag1+ is bonded in a body-centered cubic geometry to eight equivalent Au1- atoms. In1+ is bonded in a body-centered cubic geometry to eight equivalent Au1- atoms.
DOI: 10.17188/1713487
title: Materials Data on Zr3AlAu2 by Materials Project

description: Zr3Au2Al crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 2-coordinate geometry to four equivalent Au atoms. There are two shorter (2.90 Å) and two longer (3.09 Å) Zr–Au bond lengths. Au is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Al atoms. All Au–Al bond lengths are 2.72 Å. Al is bonded to six equivalent Au atoms to form distorted edge-sharing AlAu6 cuboctahedra.
DOI: 10.17188/1713488
title: Materials Data on Fe8H10O17 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: 10.17188/1713489
title: Materials Data on VCrB2 by Materials Project

description: (VCr)B2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. V3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of V–B bond distances ranging from 2.20–2.30 Å. Cr3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Cr–B bond distances ranging from 2.20–2.31 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent V3+, three equivalent Cr3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.78 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent V3+, four equivalent Cr3+, and two equivalent B3- atoms.
DOI: 10.17188/1713490
title: Materials Data on GdCoNi3B by Materials Project

description: GdCoNi3B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Gd–Co bond lengths are 2.89 Å. In the second Gd site, Gd is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Gd–Ni bond lengths are 2.88 Å. All Gd–B bond lengths are 2.89 Å. Co is bonded in a 12-coordinate geometry to three equivalent Gd and six equivalent Ni atoms. All Co–Ni bond lengths are 2.49 Å. Ni is bonded in a distorted L-shaped geometry to two equivalent Gd, two equivalent Co, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Gd and six equivalent Ni atoms.
DOI: 10.17188/1713491
title: Materials Data on K2Ni2(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: 10.17188/1713493
title: Materials Data on VH8N2OF4 by Materials Project

description: VOF4(NH4)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of eight ammonium molecules and two VOF4 ribbons oriented in the (1, 0, 0) direction. In each VOF4 ribbon, V4+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 9°. The V–O bond length is 1.66 Å. There are a spread of V–F bond distances ranging from 1.93–2.32 Å. O2- is bonded in a single-bond geometry to one V4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom.
DOI: 10.17188/1713494
title: Materials Data on Ba2ReN3 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: 10.17188/1713495
title: Materials Data on YMnO3 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: 10.17188/1713496
title: Materials Data on Ba5Li2U3O15 by Materials Project

description: Li2Ba5U3O15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Li–O bond distances ranging from 2.15–2.32 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent UO6 octahedra. There are eight shorter (3.07 Å) and four longer (3.08 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with five UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.24 Å. There are three inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.06 Å) and four longer (2.07 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one UO6 octahedra, corners with five equivalent LiO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of U–O bond distances ranging from 2.05–2.25 Å. In the third U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent LiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.01 Å) and two longer (2.26 Å) U–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, four Ba2+, and one U6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two U6+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ba2+, and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ba2+, and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one U6+ atom.