cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1301091
title: Materials Data on Li6Hf2O7 by Materials Project

description: Li6Hf2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with nine LiO5 square pyramids, edges with four equivalent HfO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent HfO6 octahedra, corners with six LiO5 square pyramids, edges with three equivalent HfO6 octahedra, and edges with five LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Li–O bond distances ranging from 1.96–2.38 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with nine LiO5 square pyramids, edges with four equivalent HfO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with three equivalent HfO6 octahedra, corners with three equivalent LiO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with eleven LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Hf–O bond distances ranging from 2.03–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 2–22°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 6–24°. In the third O2- site, O2- is bonded to five Li1+ and one Hf4+ atom to form a mixture of edge and corner-sharing OLi5Hf octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 8–24°.
DOI: 10.17188/1301092
title: Materials Data on Tm(ClO4)3 by Materials Project

description: Tm(O4Cl)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Tm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Tm–O bond distances ranging from 2.31–2.46 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Tm and one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Tm and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one Tm and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1301093
title: Materials Data on AlGaO3 by Materials Project

description: GaAlO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with three equivalent GaO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–73°. There are a spread of Ga–O bond distances ranging from 1.83–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three equivalent GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 14–51°. There are a spread of Ga–O bond distances ranging from 1.91–2.04 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.82–2.40 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with two equivalent GaO6 octahedra, a cornercorner with one GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 14–51°. There are a spread of Al–O bond distances ranging from 1.86–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ga3+ and one Al3+ atom. In the second O2- site, O2- is bonded to two Ga3+ and two Al3+ atoms to form distorted OAl2Ga2 tetrahedra that share a cornercorner with one OAl3Ga2 square pyramid, corners with two equivalent OAlGa3 tetrahedra, edges with two equivalent OAl3Ga2 square pyramids, and an edgeedge with one OAlGa3 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ga3+ and three Al3+ atoms to form distorted OAl3Ga2 square pyramids that share corners with two OAl2Ga2 tetrahedra, edges with two equivalent OAl3Ga2 square pyramids, and edges with four OAl2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded to three Ga3+ and one Al3+ atom to form OAlGa3 tetrahedra that share a cornercorner with one OAl3Ga2 square pyramid, corners with four OAl2Ga2 tetrahedra, edges with two equivalent OAl3Ga2 square pyramids, and an edgeedge with one OAl2Ga2 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Ga3+ and two Al3+ atoms.
DOI: 10.17188/1301094
title: Materials Data on DyErO3 by Materials Project

description: ErDyO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Er3+ is bonded to five O2- atoms to form corner-sharing ErO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.16–2.21 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.35–2.72 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Er3+ and three Dy3+ atoms to form ODy3Er tetrahedra that share corners with twelve ODyEr3 tetrahedra, edges with three equivalent ODy3Er tetrahedra, and edges with two equivalent ODyEr3 trigonal pyramids. In the second O2- site, O2- is bonded to one Er3+ and three Dy3+ atoms to form distorted ODy3Er tetrahedra that share corners with ten ODy3Er tetrahedra, corners with four equivalent ODyEr3 trigonal pyramids, and edges with four ODyEr3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Er3+ and one Dy3+ atom to form distorted ODyEr3 trigonal pyramids that share corners with nine ODyEr3 tetrahedra, corners with three equivalent ODyEr3 trigonal pyramids, and edges with three equivalent ODy3Er tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Er3+ and one Dy3+ atom to form distorted ODyEr3 tetrahedra that share corners with six equivalent ODy3Er tetrahedra, corners with six equivalent ODyEr3 trigonal pyramids, and edges with three equivalent ODy3Er tetrahedra.
DOI: 10.17188/1301095
title: Materials Data on Bi3Ir3O11 by Materials Project

description: Ir3Bi3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Ir+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ir–O bond distances ranging from 2.00–2.02 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.42 Å) and six longer (2.48 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ir+4.33+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ir+4.33+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1301097
title: Materials Data on Tm2TeO6 by Materials Project

description: Tm2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent TmO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Tm–O bond distances ranging from 2.21–2.33 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent TmO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Tm–O bond distances ranging from 2.19–2.31 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent TmO6 octahedra and edges with three equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent TmO6 octahedra and edges with three equivalent TmO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Te–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Tm3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Te6+ atom.
DOI: 10.17188/1301098
title: Materials Data on CuPO3 by Materials Project

description: CuPO3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuPO3 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.59 Å. In the second Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Cu–O bond lengths are 1.90 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one P5+ atom.
DOI: 10.17188/1301099
title: Materials Data on La(HO)3 (SG:14) 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: 10.17188/1301100
title: Materials Data on La3Bi3O11 by Materials Project

description: La3Bi3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All La–O bond lengths are 2.60 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.00 Å. Bi+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Bi–O bond distances ranging from 2.20–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two equivalent Bi+4.33+ atoms to form a mixture of distorted edge and corner-sharing OLa2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent La3+ and two equivalent Bi+4.33+ atoms. In the third O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1301101
title: Materials Data on Dy3Al5O12 by Materials Project

description: Dy3Al5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Dy3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.46 Å) Dy–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Al–O bond lengths are 1.78 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.94 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Al3+ atoms.
DOI: 10.17188/1301102
title: Materials Data on Be(Bi3O5)4 by Materials Project

description: Be(Bi3O5)4 crystallizes in the cubic I23 space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with twelve equivalent BiO5 square pyramids. All Be–O bond lengths are 1.71 Å. Bi+3.17+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight equivalent BiO5 square pyramids, a cornercorner with one BeO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+ and three equivalent Bi+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+3.17+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi+3.17+ atoms.
DOI: 10.17188/1301103
title: Materials Data on Rb3ClO by Materials Project

description: Rb3OCl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted linear geometry to two O2- and four Cl1- atoms. There are one shorter (2.73 Å) and one longer (2.75 Å) Rb–O bond lengths. There are a spread of Rb–Cl bond distances ranging from 3.88–4.06 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Cl1- atoms. Both Rb–O bond lengths are 2.71 Å. There are two shorter (3.88 Å) and two longer (4.00 Å) Rb–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Rb1+ atoms to form ORb6 octahedra that share corners with three equivalent ClRb12 cuboctahedra, corners with three equivalent ORb6 octahedra, faces with seven ClRb12 cuboctahedra, and a faceface with one ORb6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded to six equivalent Rb1+ atoms to form ORb6 octahedra that share corners with six equivalent ORb6 octahedra and faces with eight ClRb12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to twelve Rb1+ atoms to form distorted ClRb12 cuboctahedra that share corners with nine ClRb12 cuboctahedra, corners with three equivalent ORb6 octahedra, faces with seven ClRb12 cuboctahedra, and faces with seven ORb6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Cl1- site, Cl1- is bonded to twelve Rb1+ atoms to form ClRb12 cuboctahedra that share corners with twelve ClRb12 cuboctahedra, faces with six equivalent ClRb12 cuboctahedra, and faces with eight ORb6 octahedra.
DOI: 10.17188/1301104
title: Materials Data on Na6Fe2As(CO4)4 by Materials Project

description: Na6Fe2As(CO4)4 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–88°. There are a spread of Na–O bond distances ranging from 2.46–2.56 Å. Fe+2.50+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share edges with six equivalent NaO6 octahedra. All Fe–O bond lengths are 2.14 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All As–O bond lengths are 1.73 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Fe+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one As5+ atom to form distorted edge-sharing ONa3As trigonal pyramids.
DOI: 10.17188/1301105
title: Materials Data on Li3Co3SbO8 by Materials Project

description: (LiCoO2)3SbO2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one antimony;dihydrate molecule and three LiCoO2 ribbons oriented in the (0, 1, 1) direction. In each LiCoO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.59 Å. Co+2.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.46 Å. O2- is bonded in a distorted linear geometry to one Li1+ and one Co+2.67+ atom.
DOI: 10.17188/1301106
title: Materials Data on LiNb5O8 by Materials Project

description: LiNb5O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.97 Å. There are five inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.02–2.09 Å. In the second Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.07–2.16 Å. In the third Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.07–2.14 Å. In the fourth Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.03–2.17 Å. In the fifth Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.03–2.25 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb3+ atoms. In the seventh O2- site, O2- is bonded in a see-saw-like geometry to four Nb3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Nb3+ atoms.
DOI: 10.17188/1301107
title: Materials Data on La4CuO8 by Materials Project

description: La4CuO8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.72 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.32–2.72 Å. Cu is bonded in an octahedral geometry to six O atoms. There are four shorter (1.83 Å) and two longer (2.37 Å) Cu–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to five La and one Cu atom to form distorted OLa5Cu octahedra that share corners with five equivalent OLa5Cu octahedra, corners with twelve equivalent OLa4Cu square pyramids, edges with two equivalent OLa5Cu octahedra, edges with six equivalent OLa5 trigonal bipyramids, and faces with four equivalent OLa4Cu square pyramids. The corner-sharing octahedra tilt angles range from 0–26°. In the second O site, O is bonded to four La and one Cu atom to form distorted OLa4Cu square pyramids that share corners with six equivalent OLa5Cu octahedra, a cornercorner with one OLa4Cu square pyramid, corners with six equivalent OLa5 trigonal bipyramids, edges with four equivalent OLa4Cu square pyramids, edges with two equivalent OLa5 trigonal bipyramids, faces with two equivalent OLa5Cu octahedra, and faces with two equivalent OLa4Cu square pyramids. The corner-sharing octahedra tilt angles range from 47–49°. In the third O site, O is bonded to five La atoms to form distorted OLa5 trigonal bipyramids that share corners with twelve equivalent OLa4Cu square pyramids, corners with four equivalent OLa5 trigonal bipyramids, edges with six equivalent OLa5Cu octahedra, edges with four equivalent OLa4Cu square pyramids, and edges with two equivalent OLa5 trigonal bipyramids.
DOI: 10.17188/1301108
title: Materials Data on LiZr2O4 by Materials Project

description: LiZr2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 2.17 Å. Zr+3.50+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent ZrO6 octahedra. All Zr–O bond lengths are 2.17 Å. O2- is bonded to one Li1+ and three equivalent Zr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiZr3 trigonal pyramids.