cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699089
title: Materials Data on DyThCN by Materials Project

description: ThDyCN is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th4+ is bonded to four equivalent C4- and two equivalent N3- atoms to form ThC4N2 octahedra that share corners with six equivalent ThC4N2 octahedra, edges with four equivalent ThC4N2 octahedra, and edges with eight equivalent DyC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–C bond lengths are 2.59 Å. Both Th–N bond lengths are 2.56 Å. Dy3+ is bonded to two equivalent C4- and four equivalent N3- atoms to form DyC2N4 octahedra that share corners with six equivalent DyC2N4 octahedra, edges with four equivalent DyC2N4 octahedra, and edges with eight equivalent ThC4N2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Dy–C bond lengths are 2.56 Å. All Dy–N bond lengths are 2.59 Å. C4- is bonded to four equivalent Th4+ and two equivalent Dy3+ atoms to form CDy2Th4 octahedra that share corners with six equivalent CDy2Th4 octahedra, edges with four equivalent CDy2Th4 octahedra, and edges with eight equivalent NDy4Th2 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to two equivalent Th4+ and four equivalent Dy3+ atoms to form NDy4Th2 octahedra that share corners with six equivalent NDy4Th2 octahedra, edges with four equivalent NDy4Th2 octahedra, and edges with eight equivalent CDy2Th4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1699090
title: Materials Data on Rb2TlBiF6 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: 10.17188/1699091
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 is alpha Pu-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.60–2.78 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.24 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.05 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.14 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.59–3.13 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.16 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.07 Å. In the eighth Mg site, Mg is bonded to four Si atoms to form corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.70–2.80 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.39 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.42 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the fifth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.
DOI: 10.17188/1699092
title: Materials Data on Sr(ClO)2 by Materials Project

description: Sr(OCl)2 crystallizes in the orthorhombic Ccce space group. The structure is two-dimensional and consists of two Sr(OCl)2 sheets oriented in the (0, 1, 0) direction. Sr is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.80 Å. O is bonded in a 5-coordinate geometry to four equivalent Sr and one Cl atom. The O–Cl bond length is 1.71 Å. Cl is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1699093
title: Materials Data on BW4N9 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: 10.17188/1699094
title: Materials Data on Na2AsAuF6 by Materials Project

description: (Na)2AuAsF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one AuAsF6 framework. In the AuAsF6 framework, Au1- is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.42 Å. As5+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent AuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 2.04 Å. F1- is bonded in a linear geometry to one Au1- and one As5+ atom.
DOI: 10.17188/1699095
title: Materials Data on PrP3(H5O7)2 by Materials Project

description: PrP3(HO2)6(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four water molecules and one PrP3(HO2)6 framework. In the PrP3(HO2)6 framework, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.58 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. 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 1.49–1.63 Å. In the third 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 1.49–1.63 Å. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third 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 fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms.
DOI: 10.17188/1699097
title: Materials Data on TiZn10(B4Rh9)2 by Materials Project

description: TiZn10(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ti–Rh bond lengths are 2.59 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.69 Å) and two longer (2.85 Å) Rh–Zn bond lengths. There are two shorter (2.21 Å) and two longer (2.22 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.83 Å. All Rh–B bond lengths are 2.22 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.61–2.87 Å. Both Rh–B bond lengths are 2.12 Å. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.60–2.77 Å. Both Rh–B bond lengths are 2.11 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Ti, four equivalent Zn, and two equivalent B atoms. There are two shorter (2.79 Å) and two longer (2.87 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.19 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.54 Å. Both Zn–B bond lengths are 2.60 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.71 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh and two equivalent B atoms. Both Zn–B bond lengths are 2.61 Å. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and two Zn atoms.
DOI: 10.17188/1699098
title: Materials Data on Li2CrP2O7 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: 10.17188/1699099
title: Materials Data on Li2V2SnO6 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: 10.17188/1699100
title: Materials Data on FeSiO4 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: 10.17188/1699101
title: Materials Data on Be2CuPd by Materials Project

description: Be2PdCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2PdCu ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Pd and one Cu atom. The Be–Pd bond length is 2.08 Å. The Be–Cu bond length is 2.14 Å. Pd is bonded in a linear geometry to two equivalent Be atoms. Cu is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1699102
title: Materials Data on Li2MnFeO4 by Materials Project

description: Li2MnFeO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.14–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.11–2.34 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Mn–O bond distances ranging from 1.96–2.28 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn3+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi3Mn2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, one Mn3+, and two equivalent Fe3+ atoms to form OLi3MnFe2 octahedra that share corners with six equivalent OLi3MnFe2 octahedra and edges with twelve OLi3Mn2Fe octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1699103
title: Materials Data on NdMoO2 by Materials Project

description: NdMoO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent O2- atoms to form edge-sharing NdO6 octahedra. All Nd–O bond lengths are 2.48 Å. Mo2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mo–O bond lengths are 2.24 Å. O2- is bonded to three equivalent Nd2+ and two equivalent Mo2+ atoms to form a mixture of distorted corner and edge-sharing ONd3Mo2 trigonal bipyramids.
DOI: 10.17188/1699104
title: Materials Data on Ga40GeMo8 by Materials Project

description: Mo8Ga40Ge crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.59–2.67 Å. In the second Mo site, Mo is bonded in a distorted q6 geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.58–2.71 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.89 Å) and six longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.99 Å. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and three Ga atoms. The Ga–Ga bond length is 2.96 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.78 Å) and one longer (3.03 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two Mo, five Ga, and one Ge atom. The Ga–Ge bond length is 2.75 Å. Ge is bonded in an octahedral geometry to six equivalent Ga atoms.
DOI: 10.17188/1699105
title: Materials Data on SrV6O11 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: 10.17188/1699106
title: Materials Data on Sm4Co by Materials Project

description: Sm4Co is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Sm4Co clusters. Sm is bonded in a single-bond geometry to one Co atom. The Sm–Co bond length is 2.52 Å. Co is bonded in a tetrahedral geometry to four equivalent Sm atoms.
DOI: 10.17188/1699107
title: Materials Data on Mn2SbAs by Materials Project

description: Mn2SbAs is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mn2+ is bonded to three equivalent Sb1- and three equivalent As3- atoms to form a mixture of distorted corner, edge, and face-sharing MnSb3As3 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All Mn–Sb bond lengths are 2.70 Å. All Mn–As bond lengths are 2.58 Å. Sb1- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms. As3- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms.
DOI: 10.17188/1699108
title: Materials Data on HgPb4 by Materials Project

description: HgPb4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hg is bonded in a distorted hexagonal planar geometry to six equivalent Pb atoms. All Hg–Pb bond lengths are 3.42 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to three equivalent Hg and three equivalent Pb atoms. All Pb–Pb bond lengths are 3.62 Å. In the second Pb site, Pb is bonded to twelve Pb atoms to form a mixture of face, edge, and corner-sharing PbPb12 cuboctahedra. There are six shorter (3.52 Å) and three longer (3.61 Å) Pb–Pb bond lengths.
DOI: 10.17188/1699109
title: Materials Data on U5VSb3 by Materials Project

description: U5VSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to two equivalent V and five equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing UV2Sb5 pentagonal bipyramids. Both U–V bond lengths are 2.78 Å. There are a spread of U–Sb bond distances ranging from 3.09–3.27 Å. In the second U site, U is bonded in a 8-coordinate geometry to two equivalent U and six equivalent Sb atoms. Both U–U bond lengths are 2.97 Å. All U–Sb bond lengths are 3.20 Å. V is bonded to six equivalent U atoms to form distorted face-sharing VU6 octahedra. Sb is bonded in a 9-coordinate geometry to nine U atoms.
DOI: 10.17188/1699110
title: Materials Data on FeCuPO5 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: 10.17188/1699111
title: Materials Data on AlHO2 by Materials Project

description: AlOOH crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Al3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is four shorter (1.93 Å) and two longer (1.96 Å) Al–O bond length. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. O2- is bonded in a 4-coordinate geometry to three equivalent Al3+ and one H1+ atom.
DOI: 10.17188/1699112
title: Materials Data on CaVSi4O15 by Materials Project

description: CaVSi4O15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.47 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.60–1.94 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one V, and one Si atom. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.32 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a single-bond geometry to one Ca atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one V, and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.
DOI: 10.17188/1699113
title: Materials Data on Mg(PO5)2 by Materials Project

description: MgO6(PO2)2 crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen 6303-21-5 molecules and eight magnesium;dihydroxide;tetrahydrate molecules.
DOI: 10.17188/1699114
title: Materials Data on NaLaZr2O6 by Materials Project

description: NaLaZr2O6 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are one shorter (2.40 Å) and four longer (2.64 Å) Na–O bond lengths. La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.37 Å) and four longer (2.46 Å) La–O bond lengths. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Zr–O bond distances ranging from 2.10–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1699115
title: Materials Data on Li3(CoO2)4 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