cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676792
title: Materials Data on Ge7N2O15 by Materials Project

description: Ge7N2O15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.78 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.72–1.92 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.78 Å. In the fourth Ge4+ site, Ge4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.85 Å) Ge–O bond length. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ge4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one N1+ atom.
DOI: 10.17188/1676793
title: Materials Data on K3Co by Materials Project

description: K3Co crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two K3Co ribbons oriented in the (0, 0, 1) direction. there are two inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to two equivalent Co atoms. Both K–Co bond lengths are 4.10 Å. In the second K site, K is bonded in a 1-coordinate geometry to one Co atom. The K–Co bond length is 4.13 Å. Co is bonded in a square co-planar geometry to four K atoms.
DOI: 10.17188/1676794
title: Materials Data on WOF4 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: 10.17188/1676795
title: Materials Data on Zr5AgSb3 by Materials Project

description: Zr5AgSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Sb atoms. Both Zr–Zr bond lengths are 2.95 Å. All Zr–Sb bond lengths are 3.12 Å. In the second Zr site, Zr is bonded to two equivalent Ag and five equivalent Sb atoms to form a mixture of distorted edge, face, and corner-sharing ZrAg2Sb5 pentagonal bipyramids. Both Zr–Ag bond lengths are 2.88 Å. There are three shorter (2.98 Å) and two longer (3.06 Å) Zr–Sb bond lengths. Ag is bonded to six equivalent Zr atoms to form distorted face-sharing AgZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1676796
title: Materials Data on Y2CuSe2O by Materials Project

description: Y2CuSe2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Y2CuSe2O ribbon oriented in the (0, 0, 1) direction. Y is bonded in a distorted linear geometry to one Se and one O atom. The Y–Se bond length is 2.75 Å. The Y–O bond length is 2.03 Å. Cu is bonded in a linear geometry to two equivalent Se atoms. Both Cu–Se bond lengths are 2.23 Å. Se is bonded in a linear geometry to one Y and one Cu atom. O is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1676797
title: Materials Data on NpAg3 by Materials Project

description: NpAg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np is bonded to twelve Ag atoms to form NpAg12 cuboctahedra that share corners with four equivalent NpAg12 cuboctahedra, corners with eight equivalent AgNp4Ag8 cuboctahedra, edges with eight equivalent NpAg12 cuboctahedra, edges with sixteen equivalent AgNp4Ag8 cuboctahedra, faces with four equivalent NpAg12 cuboctahedra, and faces with fourteen AgNp4Ag8 cuboctahedra. There are eight shorter (3.11 Å) and four longer (3.20 Å) Np–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Np and eight Ag atoms to form distorted AgNp4Ag8 cuboctahedra that share corners with twelve equivalent AgNp4Ag8 cuboctahedra, edges with eight equivalent NpAg12 cuboctahedra, edges with sixteen AgNp4Ag8 cuboctahedra, faces with four equivalent NpAg12 cuboctahedra, and faces with fourteen AgNp4Ag8 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.20 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to four equivalent Np and eight equivalent Ag atoms to form AgNp4Ag8 cuboctahedra that share corners with four equivalent AgNp4Ag8 cuboctahedra, corners with eight equivalent NpAg12 cuboctahedra, edges with twenty-four AgNp4Ag8 cuboctahedra, faces with six equivalent NpAg12 cuboctahedra, and faces with twelve AgNp4Ag8 cuboctahedra.
DOI: 10.17188/1676798
title: Materials Data on Li3V3P8O29 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: 10.17188/1676800
title: Materials Data on Na2LiCaVP2O9 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: 10.17188/1676802
title: Materials Data on Ca2Ti5(Bi2O9)2 by Materials Project

description: Ca2Bi4Ti5O18 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.59 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.47 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ti–O bond distances ranging from 1.86–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There are a spread of Ti–O bond distances ranging from 1.84–2.16 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.91 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.06 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two Ti4+ atoms to form distorted corner-sharing OCa2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ti4+, and one Bi3+ atom.
DOI: 10.17188/1676804
title: Materials Data on Ba2Na2U(S2O)2 by Materials Project

description: Na2Ba2U(S2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to five S2- and one O2- atom. There are a spread of Na–S bond distances ranging from 2.83–3.30 Å. The Na–O bond length is 2.43 Å. Ba2+ is bonded to five S2- and two equivalent O2- atoms to form distorted BaS5O2 pentagonal bipyramids that share a cornercorner with one US4O2 octahedra, corners with two equivalent BaS5O2 pentagonal bipyramids, edges with three equivalent US4O2 octahedra, and edges with four equivalent BaS5O2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ba–S bond distances ranging from 3.20–3.25 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) Ba–O bond lengths. U6+ is bonded to four S2- and two equivalent O2- atoms to form distorted US4O2 octahedra that share corners with two equivalent BaS5O2 pentagonal bipyramids and edges with six equivalent BaS5O2 pentagonal bipyramids. There are two shorter (2.67 Å) and two longer (2.68 Å) U–S bond lengths. Both U–O bond lengths are 1.92 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+, three equivalent Ba2+, and one U6+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Na1+, two equivalent Ba2+, and one U6+ atom. O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ba2+, and one U6+ atom.
DOI: 10.17188/1676805
title: Materials Data on Ta2RePd by Materials Project

description: Ta2RePd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2RePd ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Re and one Pd atom. The Ta–Re bond length is 2.31 Å. The Ta–Pd bond length is 2.51 Å. Re is bonded in a linear geometry to two equivalent Ta atoms. Pd is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1676806
title: Materials Data on CdCu2SiSe4 by Materials Project

description: Cu2CdSiSe4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four equivalent SiSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.46 Å. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent SiSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.66–2.71 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.33 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+, one Cd2+, and one Si4+ atom to form corner-sharing SeCdCu2Si tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Cu1+, one Cd2+, and one Si4+ atom to form corner-sharing SeCdCu2Si tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Cu1+, one Cd2+, and one Si4+ atom to form corner-sharing SeCdCu2Si tetrahedra.
DOI: 10.17188/1676807
title: Materials Data on LaCu3Ni2 by Materials Project

description: LaNi2Cu3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a distorted hexagonal planar geometry to six equivalent Ni and twelve equivalent Cu atoms. All La–Ni bond lengths are 2.90 Å. All La–Cu bond lengths are 3.24 Å. Ni is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Cu atoms. All Ni–Cu bond lengths are 2.51 Å. Cu is bonded to four equivalent La, four equivalent Ni, and four equivalent Cu atoms to form a mixture of corner, edge, and face-sharing CuLa4Cu4Ni4 cuboctahedra. All Cu–Cu bond lengths are 2.51 Å.
DOI: 10.17188/1676808
title: Materials Data on SmGaSi by Materials Project

description: SmGaSi crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Sm2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing SmSi6 pentagonal pyramids. There are two shorter (3.17 Å) and four longer (3.18 Å) Sm–Si bond lengths. Ga2+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.38 Å) and two longer (2.40 Å) Ga–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 3-coordinate geometry to six equivalent Sm2+ and three equivalent Ga2+ atoms. In the second Si4- site, Si4- is bonded in a 3-coordinate geometry to six equivalent Sm2+ and three equivalent Ga2+ atoms. There are two shorter (3.17 Å) and four longer (3.18 Å) Si–Sm bond lengths.
DOI: 10.17188/1676809
title: Materials Data on Rb2LiSbF6 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: 10.17188/1676810
title: Materials Data on Sn2IF2 by Materials Project

description: Sn2IF2 crystallizes in the orthorhombic C222_1 space group. The structure is two-dimensional and consists of two Sn2IF2 sheets oriented in the (0, 1, 0) direction. Sn is bonded in a 3-coordinate geometry to two equivalent I and three equivalent F atoms. There are one shorter (3.42 Å) and one longer (3.46 Å) Sn–I bond lengths. There are a spread of Sn–F bond distances ranging from 2.32–2.45 Å. I is bonded in a 4-coordinate geometry to four equivalent Sn atoms. F is bonded in a trigonal non-coplanar geometry to three equivalent Sn atoms.
DOI: 10.17188/1676811
title: Materials Data on Sr3Sn13Ir4 by Materials Project

description: Sr3Ir4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to four equivalent Ir and twelve equivalent Sn atoms. All Sr–Ir bond lengths are 3.52 Å. There are four shorter (3.50 Å) and eight longer (3.52 Å) Sr–Sn bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Sr and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.72 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Sr, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 3.36 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1676812
title: Materials Data on Mo4O11 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: 10.17188/1676813
title: Materials Data on Nb2(CrSi)3 by Materials Project

description: Nb2(CrSi)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to five Si4- atoms to form NbSi5 trigonal bipyramids that share corners with two equivalent NbSi5 trigonal bipyramids, corners with six equivalent CrSi5 trigonal bipyramids, and edges with six NbSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.62–2.74 Å. In the second Nb2+ site, Nb2+ is bonded to five Si4- atoms to form distorted NbSi5 trigonal bipyramids that share corners with eight NbSi5 trigonal bipyramids, edges with two equivalent NbSi5 trigonal bipyramids, and edges with four equivalent CrSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.54–2.72 Å. In the third Nb2+ site, Nb2+ is bonded to five Si4- atoms to form NbSi5 trigonal bipyramids that share corners with eight NbSi5 trigonal bipyramids, edges with two equivalent NbSi5 trigonal bipyramids, and edges with four equivalent CrSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.58–2.71 Å. There are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded in a 8-coordinate geometry to two equivalent Cr+2.67+ and six Si4- atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) Cr–Cr bond lengths. There are a spread of Cr–Si bond distances ranging from 2.48–2.54 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to five Si4- atoms to form distorted CrSi5 trigonal bipyramids that share corners with three equivalent NbSi5 trigonal bipyramids, corners with five equivalent CrSi5 trigonal bipyramids, and edges with six NbSi5 trigonal bipyramids. There are a spread of Cr–Si bond distances ranging from 2.47–2.68 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three Nb2+ and six Cr+2.67+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Nb2+ and six Cr+2.67+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to three Nb2+ and six Cr+2.67+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Nb2+ and four equivalent Cr+2.67+ atoms.
DOI: 10.17188/1676815
title: Materials Data on GdTiClO3 by Materials Project

description: GdTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.55 Å. There are a spread of Gd–Cl bond distances ranging from 2.93–3.14 Å. Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+ and three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms.
DOI: 10.17188/1676816
title: Materials Data on Sr3(TiN2)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: 10.17188/1676817
title: Materials Data on CeMg6C by Materials Project

description: Mg6CeC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to four Mg and one C atom. There are two shorter (2.97 Å) and two longer (3.09 Å) Mg–Mg bond lengths. The Mg–C bond length is 2.42 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to six Mg, two equivalent Ce, and two equivalent C atoms. There are a spread of Mg–Mg bond distances ranging from 2.73–3.23 Å. Both Mg–Ce bond lengths are 3.20 Å. Both Mg–C bond lengths are 2.83 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms. Both Mg–Mg bond lengths are 2.89 Å. Both Mg–Ce bond lengths are 3.23 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg atoms. Ce is bonded in a 2-coordinate geometry to six Mg and two equivalent C atoms. Both Ce–C bond lengths are 3.01 Å. C is bonded in a 8-coordinate geometry to six Mg and two equivalent Ce atoms.
DOI: 10.17188/1676818
title: Materials Data on Li2FeOF3 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: 10.17188/1676819
title: Materials Data on K5(CN2)3 by Materials Project

description: K5(CN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent N+2.83- atoms to form face-sharing KN6 octahedra. All K–N bond lengths are 2.80 Å. In the second K1+ site, K1+ is bonded to six equivalent N+2.83- atoms to form a mixture of edge, corner, and face-sharing KN6 octahedra. The corner-sharing octahedral tilt angles are 30°. All K–N bond lengths are 2.96 Å. C4+ is bonded in a linear geometry to two equivalent N+2.83- atoms. Both C–N bond lengths are 1.24 Å. N+2.83- is bonded in a 1-coordinate geometry to five K1+ and one C4+ atom.
DOI: 10.17188/1676820
title: Materials Data on LiNiO2 by Materials Project

description: LiNiO2 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine equivalent NiO6 octahedra, edges with three equivalent NiO6 octahedra, edges with six equivalent LiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–50°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine equivalent LiO6 octahedra, edges with three equivalent LiO6 octahedra, edges with six equivalent NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–50°. There are a spread of Ni–O bond distances ranging from 1.91–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni3+ atoms to form edge-sharing OLi3Ni3 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Ni3+ atoms.