cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1722151
title: Materials Data on MnSn4H24C8(Se5N)2 by Materials Project

description: Mn(Sn2Se5)2(N(CH3)4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional and consists of four tetramethylammonium molecules and one Mn(Sn2Se5)2 framework. In the Mn(Sn2Se5)2 framework, Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra. All Mn–Se bond lengths are 2.56 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one MnSe4 tetrahedra and corners with three equivalent SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.52–2.60 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two equivalent Sn4+ atoms. In the third Se2- site, Se2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Sn4+ atom.
DOI: 10.17188/1722152
title: Materials Data on Al2Si2H4O9 by Materials Project

description: Al2Si2O5(OH)4 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of four hydrogen molecules; four water molecules; and two Al2Si2HO8 sheets oriented in the (0, 0, 1) direction. In each Al2Si2HO8 sheet, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.93 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.86 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Al3+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Al3+, one Si4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Al3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms.
DOI: 10.17188/1722154
title: Materials Data on Y2Er4Fe23 by Materials Project

description: Er4Y2Fe23 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.89–3.04 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.89–3.04 Å. Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.91–3.05 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er, two equivalent Y, and eight Fe atoms to form FeY2Er2Fe8 cuboctahedra that share corners with four equivalent FeY2Er2Fe8 cuboctahedra and faces with eight equivalent FeYEr3Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to one Er, two equivalent Y, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the third Fe site, Fe is bonded in a distorted q6 geometry to three Er and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to two Er, one Y, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. In the fifth Fe site, Fe is bonded in a body-centered cubic geometry to eight Fe atoms. There are two shorter (2.52 Å) and six longer (2.53 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a 10-coordinate geometry to one Er, two equivalent Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.94 Å. In the seventh Fe site, Fe is bonded in a 10-coordinate geometry to three Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.92 Å. In the eighth Fe site, Fe is bonded in a 10-coordinate geometry to two Er, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.93 Å. In the ninth Fe site, Fe is bonded to three Er, one Y, and eight Fe atoms to form FeYEr3Fe8 cuboctahedra that share corners with four equivalent FeYEr3Fe8 cuboctahedra and faces with eight FeY2Er2Fe8 cuboctahedra. In the tenth Fe site, Fe is bonded to two equivalent Er, two equivalent Y, and eight Fe atoms to form FeY2Er2Fe8 cuboctahedra that share corners with four equivalent FeY2Er2Fe8 cuboctahedra and faces with eight equivalent FeYEr3Fe8 cuboctahedra.
DOI: 10.17188/1722155
title: Materials Data on LiRuN2 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: 10.17188/1722156
title: Materials Data on Pr3Co4Sn13 by Materials Project

description: Pr3Co4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Sn atoms. All Pr–Co bond lengths are 3.42 Å. There are four shorter (3.35 Å) and eight longer (3.44 Å) Pr–Sn bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Sn atoms. All Co–Sn bond lengths are 2.63 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Pr, two equivalent Co, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.04–3.29 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1722157
title: Materials Data on Zr3S4 by Materials Project

description: Zr3S4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.56 Å) and four longer (2.61 Å) Zr–S bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are four shorter (2.63 Å) and two longer (2.67 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms.
DOI: 10.17188/1722158
title: Materials Data on Mg2CdIr by Materials Project

description: Mg2IrCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Cd atoms. All Mg–Ir bond lengths are 2.83 Å. All Mg–Cd bond lengths are 2.83 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1722159
title: Materials Data on BiI3 by Materials Project

description: BiI3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two BiI3 ribbons oriented in the (0, 1, 0) direction. Bi3+ is bonded to six I1- atoms to form face-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.08–3.15 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Bi3+ atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1722160
title: Materials Data on Eu2AgAu by Materials Project

description: Eu2AuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Ag atoms. All Eu–Au bond lengths are 3.31 Å. All Eu–Ag bond lengths are 3.31 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1722161
title: Materials Data on Ba4Tm2Cu6O13 by Materials Project

description: Ba4Tm2Cu6O13 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.05 Å. Tm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.37 Å) and six longer (2.40 Å) Tm–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. In the second Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.90 Å) Cu–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Tm3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Tm3+, and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Tm3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1722162
title: Materials Data on CaPbSe2 by Materials Project

description: CaPbSe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six Se2- atoms to form CaSe6 octahedra that share corners with six equivalent CaSe6 octahedra, edges with four equivalent CaSe6 octahedra, and edges with eight equivalent PbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.05 Å) and two longer (3.06 Å) Ca–Se bond lengths. Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with six equivalent PbSe6 octahedra, edges with four equivalent PbSe6 octahedra, and edges with eight equivalent CaSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.05 Å) and two longer (3.06 Å) Pb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ca2+ and four equivalent Pb2+ atoms to form a mixture of corner and edge-sharing SeCa2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Ca2+ and two equivalent Pb2+ atoms to form SeCa4Pb2 octahedra that share corners with six equivalent SeCa4Pb2 octahedra and edges with twelve SeCa2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1722163
title: Materials Data on Cu6AuN2 by Materials Project

description: AuCu6N2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Au1- is bonded to twelve Cu+1.17+ atoms to form AuCu12 cuboctahedra that share corners with four equivalent AuCu12 cuboctahedra, faces with four equivalent AuCu12 cuboctahedra, and faces with eight equivalent NCu6 octahedra. There are four shorter (2.75 Å) and eight longer (2.78 Å) Au–Cu bond lengths. There are three inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded in a distorted linear geometry to four equivalent Au1- and two equivalent N3- atoms. Both Cu–N bond lengths are 2.05 Å. In the second Cu+1.17+ site, Cu+1.17+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.88 Å. In the third Cu+1.17+ site, Cu+1.17+ is bonded in a linear geometry to two equivalent Au1- and two equivalent N3- atoms. Both Cu–N bond lengths are 1.95 Å. N3- is bonded to six Cu+1.17+ atoms to form NCu6 octahedra that share corners with six equivalent NCu6 octahedra and faces with four equivalent AuCu12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1722164
title: Materials Data on CuHS(NO)4 by Materials Project

description: CuHS(NO)4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CuHS(NO)4 clusters. Cu1+ is bonded in a distorted bent 150 degrees geometry to two equivalent N2+, one H1+, and one O2- atom. Both Cu–N bond lengths are 1.95 Å. The Cu–H bond length is 1.51 Å. The Cu–O bond length is 1.84 Å. There are two inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a single-bond geometry to one N2+ atom. The N–N bond length is 1.11 Å. In the second N2+ site, N2+ is bonded in a distorted linear geometry to one Cu1+ and one N2+ atom. H1+ is bonded in a single-bond geometry to one Cu1+ atom. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.47 Å) and one longer (1.56 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1722165
title: Materials Data on VCdO3 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: 10.17188/1722166
title: Materials Data on Mg(IO8)2 by Materials Project

description: Mg(O6I)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and two Mg(O6I)2 clusters. In each Mg(O6I)2 cluster, Mg is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.89 Å) and two longer (2.30 Å) Mg–O bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. I is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1722169
title: Materials Data on CrRhO3 by Materials Project

description: CrRhO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr3+ is bonded to twelve equivalent O2- atoms to form CrO12 cuboctahedra that share corners with twelve equivalent CrO12 cuboctahedra, faces with six equivalent CrO12 cuboctahedra, and faces with eight equivalent RhO6 octahedra. All Cr–O bond lengths are 2.77 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent RhO6 octahedra and faces with eight equivalent CrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Cr3+ and two equivalent Rh3+ atoms.
DOI: 10.17188/1722170
title: Materials Data on SmAsSe by Materials Project

description: SmAsSe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent Se2- atoms. There are one shorter (3.12 Å) and three longer (3.23 Å) Sm–As bond lengths. There are a spread of Sm–Se bond distances ranging from 2.95–3.11 Å. As1- is bonded in a 6-coordinate geometry to four equivalent Sm3+ and two equivalent As1- atoms. Both As–As bond lengths are 2.59 Å. Se2- is bonded in a 5-coordinate geometry to five equivalent Sm3+ atoms.
DOI: 10.17188/1722171
title: Materials Data on Zr2Ga3Co by Materials Project

description: Zr2CoGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Co and nine Ga atoms. There are two shorter (3.01 Å) and one longer (3.10 Å) Zr–Co bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.86–3.06 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to three equivalent Co and nine Ga atoms. There are one shorter (2.89 Å) and two longer (2.91 Å) Zr–Co bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.87–3.31 Å. Co is bonded in a 10-coordinate geometry to six Zr and four Ga atoms. There are three shorter (2.39 Å) and one longer (2.56 Å) Co–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, one Co, and three Ga atoms. There are two shorter (2.53 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, two equivalent Co, and two Ga atoms. The Ga–Ga bond length is 2.61 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, one Co, and three Ga atoms.
DOI: 10.17188/1722172
title: Materials Data on CuTeSBr by Materials Project

description: CuTeSBr crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu1+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and two equivalent Br1- atoms. The Cu–Te bond length is 2.54 Å. There are one shorter (2.46 Å) and one longer (2.54 Å) Cu–Br bond lengths. Te2- is bonded in a 5-coordinate geometry to one Cu1+, two equivalent S2+, and two equivalent Br1- atoms. There are one shorter (2.41 Å) and one longer (2.56 Å) Te–S bond lengths. There are one shorter (3.35 Å) and one longer (3.37 Å) Te–Br bond lengths. S2+ is bonded in a water-like geometry to two equivalent Te2- atoms. Br1- is bonded in a distorted water-like geometry to two equivalent Cu1+ and two equivalent Te2- atoms.
DOI: 10.17188/1722173
title: Materials Data on Zn2Si5N8 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: 10.17188/1722174
title: Materials Data on Rb2NaTaBr6 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: 10.17188/1722176
title: Materials Data on Li5Mn3O8 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: 10.17188/1722177
title: Materials Data on LiCo2(PO4)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: 10.17188/1722178
title: Materials Data on LiMnSi3O8 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: 10.17188/1722179
title: Materials Data on LiFe3O4 by Materials Project

description: LiFe3O4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.04–2.24 Å. There are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Fe–O bond distances ranging from 2.11–2.28 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Fe–O bond distances ranging from 2.10–2.19 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.08 Å) and two longer (2.09 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four Fe+2.33+ atoms to form a mixture of edge and corner-sharing OLi2Fe4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five Fe+2.33+ atoms to form OLiFe5 octahedra that share corners with six equivalent OLiFe5 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedral tilt angles are 0°.