cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1200621
title: Materials Data on Zr2Be17 by Materials Project

description: Be17Zr2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded in a 2-coordinate geometry to thirteen Be and one Zr atom. There are a spread of Be–Be bond distances ranging from 2.12–2.40 Å. The Be–Zr bond length is 2.64 Å. In the second Be site, Be is bonded to ten Be and two equivalent Zr atoms to form distorted BeZr2Be10 cuboctahedra that share corners with fourteen BeZr2Be10 cuboctahedra, edges with six equivalent BeZr3Be9 cuboctahedra, and faces with ten BeZr2Be10 cuboctahedra. There are four shorter (2.14 Å) and four longer (2.18 Å) Be–Be bond lengths. Both Be–Zr bond lengths are 2.87 Å. In the third Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Zr atoms. There are a spread of Be–Be bond distances ranging from 2.15–2.36 Å. Both Be–Zr bond lengths are 2.70 Å. In the fourth Be site, Be is bonded to nine Be and three equivalent Zr atoms to form a mixture of distorted edge, face, and corner-sharing BeZr3Be9 cuboctahedra. Both Be–Be bond lengths are 2.17 Å. There are a spread of Be–Zr bond distances ranging from 2.74–2.86 Å. Zr is bonded in a 1-coordinate geometry to nineteen Be atoms.
DOI: 10.17188/1200622
title: Materials Data on LiCuPO4 by Materials Project

description: LiCuPO4 is Hausmannite-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 CuO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 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 51–69°. There are a spread of Cu–O bond distances ranging from 2.02–2.25 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, 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 Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1200623
title: Materials Data on YbHg by Materials Project

description: YbHg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Yb–Hg bond lengths are 3.25 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1200624
title: Materials Data on Li2CuPCO7 by Materials Project

description: Li2CuCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one LiO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 65–79°. There are a spread of Li–O bond distances ranging from 2.03–2.43 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 65–79°. There are a spread of Cu–O bond distances ranging from 1.95–2.12 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–69°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one C4+ atom.
DOI: 10.17188/1200625
title: Materials Data on NpC by Materials Project

description: NpC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Np4+ is bonded to six equivalent C4- atoms to form a mixture of edge and corner-sharing NpC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Np–C bond lengths are 2.48 Å. C4- is bonded to six equivalent Np4+ atoms to form a mixture of edge and corner-sharing CNp6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1200626
title: Materials Data on Li3CuPCO7 by Materials Project

description: Li3CuCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.02–2.31 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.33 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent LiO5 trigonal bipyramids. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one C4+ atom to form distorted corner-sharing OLi3C tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one C4+ atom.
DOI: 10.17188/1200627
title: Materials Data on Li3TiPCO7 by Materials Project

description: Li3TiCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 65–89°. There are a spread of Li–O bond distances ranging from 2.14–2.30 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent PO4 tetrahedra, corners with four equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 2.10–2.26 Å. C2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra and corners with six equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and one C2+ atom to form distorted corner-sharing OLi2TiC trigonal pyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti4+, and one C2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and one P5+ atom to form distorted OLi2TiP tetrahedra that share corners with three equivalent OLi2TiC trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the sixth O2- site, O2- is bonded to three Li1+ and one C2+ atom to form distorted OLi3C tetrahedra that share corners with three equivalent OLi2TiC trigonal pyramids and an edgeedge with one OLi2TiP tetrahedra.
DOI: 10.17188/1200628
title: Materials Data on LiCuPCO7 by Materials Project

description: LiCuCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.51 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.07 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.31 Å) C–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one C atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Cu, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Cu, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Li and one C atom.
DOI: 10.17188/1200629
title: Materials Data on AlCl3 by Materials Project

description: AlCl3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one AlCl3 sheet oriented in the (0, 0, 1) direction. Al3+ is bonded to six Cl1- atoms to form edge-sharing AlCl6 octahedra. All Al–Cl bond lengths are 2.34 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Al3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1200630
title: Materials Data on YbPd by Materials Project

description: YbPd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Yb–Pd bond lengths are 2.99 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1200631
title: Materials Data on AlCl3 by Materials Project

description: AlCl3 is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Al3+ is bonded to six equivalent Cl1- atoms to form AlCl6 octahedra that share corners with twelve equivalent ClCl12 cuboctahedra, edges with six equivalent AlCl6 octahedra, and faces with two equivalent ClCl12 cuboctahedra. All Al–Cl bond lengths are 2.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to twelve Cl1- atoms to form distorted ClCl12 cuboctahedra that share corners with six equivalent ClCl12 cuboctahedra, corners with twelve equivalent AlCl6 octahedra, edges with six equivalent ClCl12 cuboctahedra, faces with six equivalent ClCl12 cuboctahedra, and faces with two equivalent AlCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are six shorter (3.11 Å) and six longer (3.66 Å) Cl–Cl bond lengths. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Al3+ and three equivalent Cl1- atoms.
DOI: 10.17188/1200641
title: Materials Data on PuAs by Materials Project

description: PuAs is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu3+ is bonded to six equivalent As3- atoms to form a mixture of edge and corner-sharing PuAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–As bond lengths are 2.93 Å. As3- is bonded to six equivalent Pu3+ atoms to form a mixture of edge and corner-sharing AsPu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1200646
title: Materials Data on CoH2SeO5 by Materials Project

description: CoH2SeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Co–O bond distances ranging from 2.05–2.23 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.67 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Co2+ and two equivalent H1+ atoms.
DOI: 10.17188/1200648
title: Materials Data on CoH8(IO5)2 by Materials Project

description: CoH8(O5I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CoH8(O5I)2 sheet oriented in the (1, 0, 0) direction. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.02–2.19 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one H1+, and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1200698
title: Materials Data on NaHg by Materials Project

description: NaHg is alpha iridium vanadium-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Hg atoms. There are a spread of Na–Hg bond distances ranging from 3.23–3.29 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Hg atoms. There are a spread of Na–Hg bond distances ranging from 3.18–3.44 Å. Hg is bonded in a 8-coordinate geometry to eight Na atoms.
DOI: 10.17188/1200699
title: Materials Data on NdTe2 by Materials Project

description: NdTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Nd–Te bond distances ranging from 3.29–3.37 Å. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded to five equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing TeNd5 trigonal bipyramids. In the second Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.19 Å.
DOI: 10.17188/1200709
title: Materials Data on DyCo5 by Materials Project

description: DyCo5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.84 Å) and twelve longer (3.15 Å) Dy–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Dy and eight Co atoms to form a mixture of edge, corner, and face-sharing CoDy4Co8 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.46 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Co atoms.
DOI: 10.17188/1200719
title: Materials Data on FeO2 (SG:166) 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: 10.17188/1200720
title: Materials Data on TeO3 by Materials Project

description: TeO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Te6+ is bonded to six equivalent O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Te–O bond lengths are 1.95 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms.
DOI: 10.17188/1200724
title: Materials Data on FeAs2O7 (SG:5) 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: 10.17188/1200730
title: Materials Data on HfBe2 by Materials Project

description: HfBe2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Be is bonded in a 9-coordinate geometry to three equivalent Be and six equivalent Hf atoms. All Be–Be bond lengths are 2.19 Å. All Be–Hf bond lengths are 2.70 Å. Hf is bonded to twelve equivalent Be atoms to form a mixture of edge and face-sharing HfBe12 cuboctahedra.
DOI: 10.17188/1200738
title: Materials Data on Al3V by Materials Project

description: Al3V crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with four equivalent VAl12 cuboctahedra, corners with eight equivalent AlAl8V4 cuboctahedra, edges with eight equivalent VAl12 cuboctahedra, edges with sixteen equivalent AlAl8V4 cuboctahedra, faces with four equivalent VAl12 cuboctahedra, and faces with fourteen AlAl8V4 cuboctahedra. There are four shorter (2.66 Å) and eight longer (2.80 Å) V–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent V and eight equivalent Al atoms to form AlAl8V4 cuboctahedra that share corners with four equivalent AlAl8V4 cuboctahedra, corners with eight equivalent VAl12 cuboctahedra, edges with twenty-four AlAl8V4 cuboctahedra, faces with six equivalent VAl12 cuboctahedra, and faces with twelve AlAl8V4 cuboctahedra. All Al–Al bond lengths are 2.80 Å. In the second Al site, Al is bonded to four equivalent V and eight Al atoms to form AlAl8V4 cuboctahedra that share corners with twelve equivalent AlAl8V4 cuboctahedra, edges with eight equivalent VAl12 cuboctahedra, edges with sixteen AlAl8V4 cuboctahedra, faces with four equivalent VAl12 cuboctahedra, and faces with fourteen AlAl8V4 cuboctahedra. All Al–Al bond lengths are 2.66 Å.
DOI: 10.17188/1200741
title: Materials Data on LiMnO2 by Materials Project

description: LiMnO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. Mn3+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form distorted OLi3Mn3 octahedra that share corners with six equivalent OLiMn3 tetrahedra, edges with six equivalent OLi3Mn3 octahedra, and edges with three equivalent OLiMn3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Mn3+ atoms to form distorted OLiMn3 tetrahedra that share corners with six equivalent OLi3Mn3 octahedra, corners with six equivalent OLiMn3 tetrahedra, and edges with three equivalent OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–61°.