cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652771
title: Materials Data on Cu5As2(HO3)4 by Materials Project

description: Cu5As2(HO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.78 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three equivalent AsO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.56 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.03 Å) Cu–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–67°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. 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 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom.
DOI: 10.17188/1652772
title: Materials Data on Co3NiO8 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: 10.17188/1652773
title: Materials Data on Ba2La2MgTi3O12 by Materials Project

description: Ba2MgLa2Ti3O12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, a faceface with one MgO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.90 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 2.05 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent MgO6 octahedra, and faces with five TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.85 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Ti–O bond lengths are 1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.91 Å) and three longer (2.05 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Mg2+, three equivalent La3+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one La3+, and two Ti4+ atoms.
DOI: 10.17188/1652774
title: Materials Data on Ni3(TeO4)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: 10.17188/1652775
title: Materials Data on NaInH6(SeO4)2 by Materials Project

description: NaInH6(SeO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.44 Å. There are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to four H1+ and two equivalent O2- atoms to form InH4O2 octahedra that share corners with two equivalent SeO4 tetrahedra. There is two shorter (1.70 Å) and two longer (1.71 Å) In–H bond length. Both In–O bond lengths are 2.39 Å. In the second In1+ site, In1+ is bonded to four H1+ and two equivalent O2- atoms to form InH4O2 octahedra that share corners with two equivalent SeO4 tetrahedra. All In–H bond lengths are 1.71 Å. Both In–O bond lengths are 2.37 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one In1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one In1+ atom. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one In1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one In1+ atom. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one InH4O2 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Se–O bond distances ranging from 1.64–1.78 Å. In the second Se4+ site, Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one InH4O2 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Se–O bond distances ranging from 1.64–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one In1+, one H1+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one In1+, one H1+, and one Se4+ atom.
DOI: 10.17188/1652776
title: Materials Data on Na3MnO3 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: 10.17188/1652777
title: Materials Data on K3H3PtS2Br2O7 by Materials Project

description: K3PtH3S2O7(Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrobromic acid molecules and one K3PtH3S2O7 framework. In the K3PtH3S2O7 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.37 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.31 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.96 Å. Pt2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) Pt–S bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.25 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.55 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one H1+, and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one H1+, and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2- atom.
DOI: 10.17188/1652778
title: Materials Data on Ba4Ge23 by Materials Project

description: Ba4Ge23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.56 Å) and twelve longer (3.67 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve Ge atoms. There are eight shorter (3.76 Å) and four longer (3.94 Å) Ba–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.53 Å) and three longer (2.58 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. There are one shorter (2.60 Å) and one longer (2.65 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing GeBa4Ge4 tetrahedra.
DOI: 10.17188/1652779
title: Materials Data on Y2ZnGa by Materials Project

description: Y2ZnGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2ZnGa ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Zn and one Ga atom. The Y–Zn bond length is 3.04 Å. The Y–Ga bond length is 2.84 Å. Zn is bonded in a linear geometry to two equivalent Y atoms. Ga is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1652780
title: Materials Data on LiMn2O3F 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: 10.17188/1652781
title: Materials Data on Ba2Zn3F10 by Materials Project

description: Ba2Zn3F10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with four equivalent BaF12 cuboctahedra, corners with two equivalent ZnF6 octahedra, an edgeedge with one BaF12 cuboctahedra, edges with two equivalent ZnF6 octahedra, and faces with five ZnF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ba–F bond distances ranging from 2.78–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.20 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with four ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, and edges with two equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zn–F bond distances ranging from 2.05–2.08 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with five ZnF6 octahedra and faces with three equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of Zn–F bond distances ranging from 2.00–2.11 Å. In the third Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent BaF12 cuboctahedra, corners with three ZnF6 octahedra, an edgeedge with one ZnF6 octahedra, and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–50°. There are a spread of Zn–F bond distances ranging from 2.01–2.20 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Ba2+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a linear geometry to four Ba2+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to three Ba2+ and two Zn2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Zn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Zn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted L-shaped geometry to one Ba2+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1652782
title: Materials Data on MgV6(HO3)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: 10.17188/1652783
title: Materials Data on SbOsSe by Materials Project

description: OsSbSe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Os1- is bonded to three equivalent Sb3+ and three equivalent Se2- atoms to form distorted OsSb3Se3 octahedra that share corners with eight equivalent OsSb3Se3 octahedra, corners with three equivalent SeSbOs3 tetrahedra, and edges with two equivalent OsSb3Se3 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Os–Sb bond distances ranging from 2.65–2.69 Å. There are a spread of Os–Se bond distances ranging from 2.47–2.51 Å. Sb3+ is bonded in a 4-coordinate geometry to three equivalent Os1- and one Se2- atom. The Sb–Se bond length is 2.77 Å. Se2- is bonded to three equivalent Os1- and one Sb3+ atom to form distorted SeSbOs3 tetrahedra that share corners with three equivalent OsSb3Se3 octahedra, corners with four equivalent SeSbOs3 tetrahedra, and an edgeedge with one SeSbOs3 tetrahedra. The corner-sharing octahedra tilt angles range from 77–79°.
DOI: 10.17188/1652784
title: Materials Data on BaPrNbCoO6 by Materials Project

description: BaPrCoNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent CoO6 octahedra. There are four shorter (2.85 Å) and eight longer (2.89 Å) Ba–O bond lengths. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent CoO6 octahedra. There are four shorter (2.85 Å) and eight longer (2.89 Å) Pr–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent NbO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.03 Å) and two longer (2.13 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Pr3+, one Nb5+, and one Co2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Pr3+, one Nb5+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OBa2Pr2NbCo octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1652785
title: Materials Data on Li5Ti2Ni3O10 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: 10.17188/1652789
title: Materials Data on Sc2TlCo by Materials Project

description: Sc2CoTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2CoTl ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Co and one Tl atom. The Sc–Co bond length is 2.11 Å. The Sc–Tl bond length is 3.01 Å. Co is bonded in a linear geometry to two equivalent Sc atoms. Tl is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1652790
title: Materials Data on La3BeAlS7 by Materials Project

description: BeLa3AlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded to six equivalent S2- atoms to form face-sharing BeS6 octahedra. There are three shorter (2.42 Å) and three longer (2.44 Å) Be–S bond lengths. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.34 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Be2+ and four equivalent La3+ atoms.
DOI: 10.17188/1652791
title: Materials Data on LaCrAsO by Materials Project

description: LaCrAsO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All La–As bond lengths are 3.49 Å. All La–O bond lengths are 2.41 Å. Cr2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CrAs4 tetrahedra. All Cr–As bond lengths are 2.61 Å. As3- is bonded in a 4-coordinate geometry to four equivalent La3+ and four equivalent Cr2+ atoms. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1652795
title: Materials Data on Ho2CoGe4 by Materials Project

description: Ho2CoGe4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.98–3.16 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Ho–Co bond lengths are 3.22 Å. There are a spread of Ho–Ge bond distances ranging from 3.05–3.28 Å. Co is bonded in a 5-coordinate geometry to four equivalent Ho and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.29–2.33 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Ho, two equivalent Co, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.91 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four Ho, two equivalent Co, and four equivalent Ge atoms. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Ho, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two equivalent Ge atoms.
DOI: 10.17188/1652802
title: Materials Data on LiAl2BrO6 by Materials Project

description: LiAl2O6Br crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of four hydrobromic acid molecules and two LiAl2O6 sheets oriented in the (0, 0, 1) direction. In each LiAl2O6 sheet, Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.42–2.53 Å. Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.84–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Al3+, and one O2- atom. The O–O bond length is 1.64 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Al3+, and one O2- atom.