cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193650
title: Materials Data on Na5NiSO2 by Materials Project

description: Na5NiSO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two equivalent S2- and two equivalent O2- atoms. Both Na–S bond lengths are 3.02 Å. Both Na–O bond lengths are 2.31 Å. In the second Na1+ site, Na1+ is bonded in a linear geometry to four equivalent S2- and two equivalent O2- atoms. All Na–S bond lengths are 3.24 Å. Both Na–O bond lengths are 2.29 Å. Ni1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.80 Å. S2- is bonded to twelve Na1+ atoms to form SNa12 cuboctahedra that share corners with four equivalent SNa12 cuboctahedra, faces with four equivalent SNa12 cuboctahedra, and faces with eight equivalent ONa5Ni octahedra. O2- is bonded to five Na1+ and one Ni1+ atom to form ONa5Ni octahedra that share corners with six equivalent ONa5Ni octahedra and faces with four equivalent SNa12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°.
DOI: 10.17188/1193651
title: Materials Data on Ba3Cr2O8 by Materials Project

description: Ba3Cr2O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.98 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent CrO4 tetrahedra. All Ba–O bond lengths are 2.80 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent BaO6 cuboctahedra. There is one shorter (1.71 Å) and three longer (1.74 Å) Cr–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+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Cr5+ atom.
DOI: 10.17188/1193652
title: Materials Data on K2MoO4 by Materials Project

description: K2MoO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.29 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.30 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom.
DOI: 10.17188/1193653
title: Materials Data on LiCoPO4 by Materials Project

description: LiCoPO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–68°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Co–O bond distances ranging from 2.07–2.21 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom.
DOI: 10.17188/1193654
title: Materials Data on Na7Fe3O8 by Materials Project

description: Na7Fe3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.88–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.20 Å) and one longer (2.56 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.58 Å) and one longer (2.83 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.39 Å) and one longer (2.45 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.90 Å) and one longer (2.69 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one Fe3+ and three O2- atoms. The Na–Fe bond length is 2.42 Å. There are two shorter (2.18 Å) and one longer (2.40 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.59 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–2.31 Å. In the second Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.59–1.99 Å. In the third Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Fe3+ atom.
DOI: 10.17188/1193655
title: Materials Data on ZnWO4 by Materials Project

description: ZnWO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight equivalent ZnO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of W–O bond distances ranging from 1.84–2.13 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are four shorter (2.09 Å) and two longer (2.22 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Zn2+ atom.
DOI: 10.17188/1193656
title: Materials Data on CoPdO2 by Materials Project

description: PdCoO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co2+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.92 Å. Pd2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Pd–O bond lengths are 2.01 Å. O2- is bonded to three equivalent Co2+ and one Pd2+ atom to form a mixture of distorted edge and corner-sharing OCo3Pd tetrahedra.
DOI: 10.17188/1193658
title: Materials Data on Ba2N by Materials Project

description: Ba2N is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ba2N sheets oriented in the (0, 0, 1) direction. Ba is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Ba–N bond lengths are 2.79 Å. N is bonded to six equivalent Ba atoms to form edge-sharing NBa6 octahedra.
DOI: 10.17188/1193659
title: Materials Data on NaCoO2 by Materials Project

description: NaCoO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Na–O bond lengths are 2.34 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Co–O bond lengths are 1.96 Å. O2- is bonded to three equivalent Na1+ and three equivalent Co3+ atoms to form a mixture of edge and corner-sharing ONa3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1193660
title: Materials Data on Mn5O8 by Materials Project

description: Mn5O8 is Marcasite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.34 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.20+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Mn+3.20+ atoms. In the third O2- site, O2- is bonded to four Mn+3.20+ atoms to form a mixture of distorted corner and edge-sharing OMn4 tetrahedra.
DOI: 10.17188/1193661
title: Materials Data on Sr3(FeO3)2 by Materials Project

description: Sr3Fe2O6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.61 Å. Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There is one shorter (1.91 Å) and four longer (2.01 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr5Fe octahedra, edges with eight equivalent OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 14–54°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three equivalent OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1193662
title: Materials Data on Li6CoO4 by Materials Project

description: Li6CoO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.11 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.99 Å) Li–O bond length. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with sixteen LiO4 tetrahedra and edges with four equivalent LiO4 tetrahedra. All Co–O bond lengths are 2.00 Å. O2- is bonded to six Li1+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLi6Co pentagonal bipyramids.
DOI: 10.17188/1193663
title: Materials Data on La3Ni2O7 by Materials Project

description: La3Ni2O7 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.78 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.00 Å. Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Ni–O bond distances ranging from 1.97–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two equivalent Ni+2.50+ atoms to form distorted OLa4Ni2 octahedra that share corners with two equivalent OLa4Ni2 octahedra, corners with four equivalent OLa4Ni square pyramids, an edgeedge with one OLa4Ni2 octahedra, faces with two equivalent OLa4Ni2 octahedra, and faces with two equivalent OLa4Ni square pyramids. The corner-sharing octahedral tilt angles are 65°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Ni+2.50+ atoms. In the third O2- site, O2- is bonded to four equivalent La3+ and one Ni+2.50+ atom to form distorted OLa4Ni square pyramids that share corners with four equivalent OLa4Ni2 octahedra, corners with four equivalent OLa4Ni square pyramids, edges with four equivalent OLa4Ni square pyramids, and faces with two equivalent OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ni+2.50+ atoms.
DOI: 10.17188/1193664
title: Materials Data on Zr3NiO by Materials Project

description: Zr3NiO1.0 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Ni and two equivalent O atoms. Both Zr–Ni bond lengths are 2.67 Å. Both Zr–O bond lengths are 2.32 Å. In the second Zr site, Zr is bonded in a distorted L-shaped geometry to three equivalent Ni and two equivalent O atoms. There are two shorter (2.66 Å) and one longer (3.04 Å) Zr–Ni bond lengths. Both Zr–O bond lengths are 2.29 Å. Ni is bonded in a 6-coordinate geometry to eight Zr atoms. O is bonded to six Zr atoms to form a mixture of corner and edge-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 36°.
DOI: 10.17188/1193665
title: Materials Data on Mn2SiO4 by Materials Project

description: Mn2SiO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight MnO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Mn–O bond distances ranging from 2.17–2.34 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four MnO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Mn–O bond distances ranging from 2.20–2.28 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MnO6 octahedra and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom.
DOI: 10.17188/1193666
title: Materials Data on BaV2O6 by Materials Project

description: BaV2O6 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.04 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with eight VO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.35 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO4 tetrahedra and edges with two equivalent BaO12 cuboctahedra. There is two shorter (1.68 Å) and two longer (1.83 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two VO4 tetrahedra and an edgeedge with one BaO12 cuboctahedra. There are a spread of V–O bond distances ranging from 1.67–1.82 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom.
DOI: 10.17188/1193667
title: Materials Data on LiPr(WO4)2 by Materials Project

description: LiPr(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.33 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.61 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.18 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.26 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Pr3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pr3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pr3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three W6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom.
DOI: 10.17188/1193668
title: Materials Data on Li2WO4 by Materials Project

description: Li2WO4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with four equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Li–O bond distances ranging from 2.02–2.41 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent WO6 octahedra, and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are two shorter (1.98 Å) and two longer (2.04 Å) Li–O bond lengths. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent LiO4 tetrahedra, edges with three equivalent WO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of W–O bond distances ranging from 1.80–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W6+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent W6+ atoms to form distorted OLi2W3 square pyramids that share corners with six equivalent OLi3W tetrahedra, edges with four equivalent OLi2W3 square pyramids, and edges with four equivalent OLi3W tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one W6+ atom to form OLi3W tetrahedra that share corners with three equivalent OLi2W3 square pyramids, corners with six equivalent OLi3W tetrahedra, edges with two equivalent OLi2W3 square pyramids, and an edgeedge with one OLi3W tetrahedra.