cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716242
title: Materials Data on Cs2Sb2Pt by Materials Project

description: Cs2PtSb2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted L-shaped geometry to two equivalent Sb atoms. Both Cs–Sb bond lengths are 3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to two equivalent Pt2- and two equivalent Sb atoms. Both Cs–Pt bond lengths are 3.47 Å. Both Cs–Sb bond lengths are 4.00 Å. Pt2- is bonded to two equivalent Cs1+ and four equivalent Sb atoms to form face-sharing PtCs2Sb4 octahedra. All Pt–Sb bond lengths are 2.69 Å. Sb is bonded in a 2-coordinate geometry to two Cs1+, two equivalent Pt2-, and one Sb atom. The Sb–Sb bond length is 2.84 Å.
DOI: 10.17188/1716243
title: Materials Data on CuTeSeCl by Materials Project

description: CuTeSeCl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu3+ is bonded to one Te1-, one Se1-, and two equivalent Cl1- atoms to form distorted CuTeSeCl2 tetrahedra that share corners with four equivalent TeCuSe2Cl2 square pyramids, corners with two equivalent CuTeSeCl2 tetrahedra, and an edgeedge with one TeCuSe2Cl2 square pyramid. The Cu–Te bond length is 2.54 Å. The Cu–Se bond length is 2.40 Å. There are one shorter (2.33 Å) and one longer (2.39 Å) Cu–Cl bond lengths. Te1- is bonded to one Cu3+, two equivalent Se1-, and two equivalent Cl1- atoms to form distorted TeCuSe2Cl2 square pyramids that share corners with two equivalent TeCuSe2Cl2 square pyramids, corners with four equivalent CuTeSeCl2 tetrahedra, an edgeedge with one TeCuSe2Cl2 square pyramid, and an edgeedge with one CuTeSeCl2 tetrahedra. There are one shorter (2.53 Å) and one longer (2.68 Å) Te–Se bond lengths. There are one shorter (3.35 Å) and one longer (3.37 Å) Te–Cl bond lengths. Se1- is bonded in a distorted trigonal non-coplanar geometry to one Cu3+ and two equivalent Te1- atoms. Cl1- is bonded in a distorted water-like geometry to two equivalent Cu3+ and two equivalent Te1- atoms.
DOI: 10.17188/1716245
title: Materials Data on RbY(WO4)2 by Materials Project

description: RbY(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.11 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.34 Å. W6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.84–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Y3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Y3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Y3+, and one W6+ atom.
DOI: 10.17188/1716246
title: Materials Data on Th2Fe7 by Materials Project

description: Th2Fe7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.96–3.36 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.96–3.36 Å. In the third Th site, Th is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.93–3.15 Å. In the fourth Th site, Th is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.96–3.36 Å. In the fifth Th site, Th is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.96–3.36 Å. In the sixth Th site, Th is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.96–3.36 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to four Th and eight Fe atoms to form FeTh4Fe8 cuboctahedra that share corners with sixteen FeTh4Fe8 cuboctahedra, edges with ten FeTh4Fe8 cuboctahedra, and faces with ten FeTh5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.53–2.56 Å. In the second Fe site, Fe is bonded to six equivalent Th and six equivalent Fe atoms to form FeTh6Fe6 cuboctahedra that share corners with twelve equivalent FeTh5Fe7 cuboctahedra, edges with six equivalent FeTh6Fe6 cuboctahedra, and faces with eighteen equivalent FeTh5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.58 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th and six Fe atoms. There are three shorter (2.48 Å) and three longer (2.54 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th and six Fe atoms. There are three shorter (2.50 Å) and two longer (2.53 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to four equivalent Th and eight Fe atoms to form a mixture of edge, face, and corner-sharing FeTh4Fe8 cuboctahedra. There are two shorter (2.53 Å) and four longer (2.56 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to five Th and seven Fe atoms to form distorted FeTh5Fe7 cuboctahedra that share corners with seventeen FeTh4Fe8 cuboctahedra, edges with eight FeTh4Fe8 cuboctahedra, and faces with fourteen FeTh6Fe6 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.57 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to four Th and eight Fe atoms to form FeTh4Fe8 cuboctahedra that share corners with sixteen FeTh5Fe7 cuboctahedra, edges with ten FeTh4Fe8 cuboctahedra, and faces with ten FeTh4Fe8 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.56 Å) Fe–Fe bond lengths.
DOI: 10.17188/1716247
title: Materials Data on Sr3(GaP2)2 by Materials Project

description: Sr3Ga2P4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six P3- atoms to form distorted SrP6 octahedra that share corners with seven SrP6 octahedra, corners with six equivalent GaP4 tetrahedra, edges with six equivalent SrP6 octahedra, edges with three equivalent GaP4 tetrahedra, and a faceface with one SrP6 octahedra. The corner-sharing octahedra tilt angles range from 17–62°. There are a spread of Sr–P bond distances ranging from 3.01–3.49 Å. In the second Sr2+ site, Sr2+ is bonded to six P3- atoms to form SrP6 octahedra that share corners with ten equivalent SrP6 octahedra, corners with four equivalent GaP4 tetrahedra, edges with two equivalent SrP6 octahedra, edges with four equivalent GaP4 tetrahedra, and faces with two equivalent SrP6 octahedra. The corner-sharing octahedra tilt angles range from 32–62°. There are a spread of Sr–P bond distances ranging from 3.02–3.18 Å. Ga3+ is bonded to four P3- atoms to form GaP4 tetrahedra that share corners with eight SrP6 octahedra, corners with two equivalent GaP4 tetrahedra, edges with five SrP6 octahedra, and an edgeedge with one GaP4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–84°. There are a spread of Ga–P bond distances ranging from 2.40–2.48 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to five Sr2+ and two equivalent Ga3+ atoms. In the second P3- site, P3- is bonded to four Sr2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing PSr4Ga2 pentagonal pyramids.
DOI: 10.17188/1716248
title: Materials Data on FeNiP6 by Materials Project

description: FeNiP6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe2+ is bonded to six P+0.67- atoms to form FeP6 octahedra that share corners with two equivalent FeP6 octahedra, corners with four equivalent NiP6 octahedra, and corners with four equivalent PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are four shorter (2.20 Å) and two longer (2.22 Å) Fe–P bond lengths. Ni2+ is bonded to six P+0.67- atoms to form NiP6 octahedra that share corners with two equivalent NiP6 octahedra and corners with four equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are two shorter (2.25 Å) and four longer (2.27 Å) Ni–P bond lengths. There are four inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded in a distorted bent 120 degrees geometry to two equivalent Fe2+ and two equivalent P+0.67- atoms. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths. In the second P+0.67- site, P+0.67- is bonded to two equivalent Ni2+ and two equivalent P+0.67- atoms to form distorted PNi2P2 tetrahedra that share corners with four equivalent FeP6 octahedra, corners with two equivalent PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. In the third P+0.67- site, P+0.67- is bonded in a 4-coordinate geometry to one Fe2+, one Ni2+, and two equivalent P+0.67- atoms. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths. In the fourth P+0.67- site, P+0.67- is bonded in a 4-coordinate geometry to one Fe2+, one Ni2+, and two equivalent P+0.67- atoms. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths.
DOI: 10.17188/1716249
title: Materials Data on NpSe3 by Materials Project

description: NpSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NpSe3 sheet oriented in the (0, 0, 1) direction. Np6+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Np–Se bond distances ranging from 2.88–2.96 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Np6+ and one Se2- atom. The Se–Se bond length is 2.37 Å. In the second Se2- site, Se2- is bonded to four equivalent Np6+ atoms to form a mixture of distorted corner and edge-sharing SeNp4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Np6+ and one Se2- atom.
DOI: 10.17188/1716250
title: Materials Data on K2O2 by Materials Project

description: K2O2 is alpha-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven equivalent O atoms. There are a spread of K–O bond distances ranging from 2.79–2.86 Å. O is bonded to seven equivalent K atoms to form a mixture of distorted face, edge, and corner-sharing OK7 pentagonal bipyramids.
DOI: 10.17188/1716252
title: Materials Data on SN by Materials Project

description: NS crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one 1,3,2,4-dithiadiazetidine molecule. N1+ is bonded in an L-shaped geometry to two equivalent S1- atoms. There is one shorter (1.65 Å) and one longer (1.66 Å) N–S bond length. S1- is bonded in an L-shaped geometry to two equivalent N1+ atoms.
DOI: 10.17188/1716253
title: Materials Data on Al3H by Materials Project

description: (Al)6H2 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen molecules and one Al framework. In the Al framework, there are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four equivalent Al atoms. All Al–Al bond lengths are 2.67 Å. In the second Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Al atoms.
DOI: 10.17188/1716254
title: Materials Data on U3Cd by Materials Project

description: U3Cd is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a distorted body-centered cubic geometry to four equivalent U and four equivalent Cd atoms. All U–U bond lengths are 3.01 Å. All U–Cd bond lengths are 3.01 Å. In the second U site, U is bonded in a 8-coordinate geometry to eight equivalent U and six equivalent Cd atoms. All U–Cd bond lengths are 3.48 Å. Cd is bonded in a distorted body-centered cubic geometry to fourteen U atoms.
DOI: 10.17188/1716255
title: Materials Data on B13P by Materials Project

description: (B)9B4P crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of twenty-seven boron molecules and three B4P clusters. In each B4P cluster, there are two inequivalent B+0.23+ sites. In the first B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one P3- atom. The B–P bond length is 1.89 Å. In the second B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one P3- atom. The B–P bond length is 1.98 Å. P3- is bonded in a tetrahedral geometry to four B+0.23+ atoms.
DOI: 10.17188/1716256
title: Materials Data on Mg(Co3P2)2 by Materials Project

description: Mg(Co3P2)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg2+ is bonded to two equivalent Co+1.67+ and two equivalent P3- atoms to form distorted MgCo2P2 tetrahedra that share corners with two equivalent MgCo2P2 tetrahedra and corners with four equivalent CoP4 tetrahedra. Both Mg–Co bond lengths are 2.37 Å. Both Mg–P bond lengths are 2.47 Å. There are four inequivalent Co+1.67+ sites. In the first Co+1.67+ site, Co+1.67+ is bonded to four P3- atoms to form distorted CoP4 tetrahedra that share corners with two equivalent MgCo2P2 tetrahedra, corners with five equivalent CoP4 tetrahedra, corners with six equivalent CoMgP3 trigonal pyramids, and an edgeedge with one CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.20–2.42 Å. In the second Co+1.67+ site, Co+1.67+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.15–2.37 Å. In the third Co+1.67+ site, Co+1.67+ is bonded to one Mg2+ and three P3- atoms to form distorted CoMgP3 trigonal pyramids that share corners with six equivalent CoP4 tetrahedra and corners with four equivalent CoMgP3 trigonal pyramids. There are two shorter (2.14 Å) and one longer (2.17 Å) Co–P bond lengths. In the fourth Co+1.67+ site, Co+1.67+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.24 Å) and four longer (2.38 Å) Co–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to six Co+1.67+ atoms. In the second P3- site, P3- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Co+1.67+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to nine Co+1.67+ atoms.
DOI: 10.17188/1716257
title: Materials Data on Sr2V2OF10 by Materials Project

description: Sr2V2OF10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–2.57 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.52–2.85 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The V–O bond length is 1.59 Å. There are a spread of V–F bond distances ranging from 1.92–2.25 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of V–F bond distances ranging from 1.87–2.02 Å. O2- is bonded in a single-bond geometry to one V4+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one V4+ atom. In the second F1- site, F1- is bonded to three Sr2+ and one V4+ atom to form distorted corner-sharing FSr3V tetrahedra. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+ and one V4+ atom.
DOI: 10.17188/1716258
title: Materials Data on ErRe2 by Materials Project

description: ErRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve Re atoms. There are a spread of Er–Re bond distances ranging from 3.14–3.18 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Er and six equivalent Re atoms to form a mixture of edge, corner, and face-sharing ReEr6Re6 cuboctahedra. All Re–Re bond lengths are 2.73 Å. In the second Re site, Re is bonded to six equivalent Er and six Re atoms to form a mixture of edge, corner, and face-sharing ReEr6Re6 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.80 Å) Re–Re bond lengths.
DOI: 10.17188/1716259
title: Materials Data on Zn5(SiN3)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: 10.17188/1716260
title: Materials Data on NdEu2BeO5 by Materials Project

description: BeEu2NdO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.62–1.69 Å. Eu+2.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.49–2.81 Å. Nd3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+, four equivalent Eu+2.50+, and one Nd3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+, three equivalent Eu+2.50+, and two equivalent Nd3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Eu+2.50+ and two equivalent Nd3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+, four equivalent Eu+2.50+, and one Nd3+ atom.
DOI: 10.17188/1716261
title: Materials Data on K2MoO2F5 by Materials Project

description: K2MoO2F5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to three O and five F atoms. There are a spread of K–O bond distances ranging from 2.83–3.33 Å. There are a spread of K–F bond distances ranging from 2.62–2.98 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of K–F bond distances ranging from 2.87–3.06 Å. In the third K site, K is bonded in a 12-coordinate geometry to twelve F atoms. There are a spread of K–F bond distances ranging from 2.83–3.26 Å. Mo is bonded in an octahedral geometry to one O and five F atoms. The Mo–O bond length is 1.73 Å. There are a spread of Mo–F bond distances ranging from 1.99–2.07 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent K atoms. In the third O site, O is bonded in a water-like geometry to two equivalent K atoms. There are five inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to four K and one Mo atom. In the second F site, F is bonded to three K and one Mo atom to form distorted edge-sharing FK3Mo tetrahedra. In the third F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom. In the fourth F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom. In the fifth F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom.
DOI: 10.17188/1716262
title: Materials Data on Sr4MoN4O 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: 10.17188/1716263
title: Materials Data on Li5Mn2CoO8 by Materials Project

description: Li5Mn2CoO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.00–2.39 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.13–2.27 Å. In the third Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.09 Å) and two longer (2.24 Å) Li–O bond lengths. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.03 Å) and two longer (2.14 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the second O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co2+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.