cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738290
title: Materials Data on KCuN 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: 10.17188/1738291
title: Materials Data on Na3MnO3 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: 10.17188/1738292
title: Materials Data on CrSbO4 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: 10.17188/1738293
title: Materials Data on Nd3Si3Ni by Materials Project

description: Nd3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.06–3.22 Å. In the second Nd3+ site, Nd3+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing NdSi5 trigonal bipyramids. There are four shorter (3.07 Å) and one longer (3.19 Å) Nd–Si bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.15–3.34 Å. Ni3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.27 Å) and two longer (2.37 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Nd3+ and two equivalent Ni3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Nd3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.49 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Nd3+, one Ni3+, and two equivalent Si4- atoms.
DOI: 10.17188/1738294
title: Materials Data on Bi2MoO6 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: 10.17188/1738295
title: Materials Data on Er3Ga9Pt2 by Materials Project

description: Er3Pt2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share edges with two equivalent GaEr4Ga4Pt4 cuboctahedra and faces with two equivalent ErGa12 cuboctahedra. There are eight shorter (3.14 Å) and four longer (3.24 Å) Er–Ga bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to two equivalent Pt and twelve Ga atoms. Both Er–Pt bond lengths are 3.05 Å. There are a spread of Er–Ga bond distances ranging from 3.07–3.46 Å. Pt is bonded in a 10-coordinate geometry to two equivalent Er and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.59–2.84 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Er, four equivalent Pt, and four equivalent Ga atoms to form GaEr4Ga4Pt4 cuboctahedra that share edges with two equivalent ErGa12 cuboctahedra and faces with two equivalent GaEr4Ga4Pt4 cuboctahedra. All Ga–Ga bond lengths are 2.71 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.53–2.68 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Er, two equivalent Pt, and four Ga atoms.
DOI: 10.17188/1738296
title: Materials Data on Se2NO6 by Materials Project

description: NSe2O6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four NSe2O6 ribbons oriented in the (1, 0, 0) direction. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.13 Å) and one longer (1.85 Å) N–O bond length. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–2.40 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.96 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Se atoms. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one N and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Se atoms.
DOI: 10.17188/1738299
title: Materials Data on Na2WO6 by Materials Project

description: Na2WO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.89 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with four equivalent WO4 tetrahedra and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.84 Å. W is bonded to four O atoms to form WO4 tetrahedra that share corners with four equivalent NaO5 square pyramids. There are a spread of W–O bond distances ranging from 1.80–1.85 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one W atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded to three Na and one W atom to form edge-sharing ONa3W trigonal pyramids. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom.
DOI: 10.17188/1738300
title: Materials Data on LiNiSnO4 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: 10.17188/1738301
title: Materials Data on Na2H5RuN5O12 by Materials Project

description: Na2RuN5H5O12 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Na2RuN5H5O12 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two equivalent H1+ and six O2- atoms. Both Na–H bond lengths are 2.56 Å. There are a spread of Na–O bond distances ranging from 2.42–2.79 Å. Ru4+ is bonded in a linear geometry to one N+2.60+ and one O2- atom. The Ru–N bond length is 1.78 Å. The Ru–O bond length is 1.99 Å. There are three inequivalent N+2.60+ sites. In the first N+2.60+ site, N+2.60+ is bonded in a distorted linear geometry to one Ru4+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.42 Å) N–O bond length. In the third N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are three 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.75 Å. In the third H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Na1+ and one H1+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N+2.60+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one N+2.60+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.35 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N+2.60+ and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Ru4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+2.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one N+2.60+ atom.
DOI: 10.17188/1738302
title: Materials Data on Li3Mn5O10 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: 10.17188/1738303
title: Materials Data on LiTi3V(PO4)6 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: 10.17188/1738304
title: Materials Data on La2InNi2 by Materials Project

description: La2Ni2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.93 Å) and four longer (2.99 Å) La–Ni bond lengths. All La–In bond lengths are 3.42 Å. Ni is bonded in a 9-coordinate geometry to six equivalent La, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.65 Å. Both Ni–In bond lengths are 3.06 Å. In is bonded to eight equivalent La and four equivalent Ni atoms to form a mixture of face and corner-sharing InLa8Ni4 cuboctahedra.
DOI: 10.17188/1738305
title: Materials Data on PmYZn2 by Materials Project

description: PmYZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pm–Zn bond lengths are 3.14 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Y–Zn bond lengths are 3.14 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Y atoms.
DOI: 10.17188/1738308
title: Materials Data on ZnHgTe2 by Materials Project

description: HgZnTe2 is Lavarevi\'{c}ite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share corners with four equivalent HgTe4 tetrahedra and corners with eight equivalent ZnTe4 tetrahedra. All Hg–Te bond lengths are 2.86 Å. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with eight equivalent HgTe4 tetrahedra. All Zn–Te bond lengths are 2.70 Å. Te2- is bonded to two equivalent Hg2+ and two equivalent Zn2+ atoms to form corner-sharing TeZn2Hg2 tetrahedra.
DOI: 10.17188/1738309
title: Materials Data on Ho2(NiB2)3 by Materials Project

description: Ho2(NiB2)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ho3+ is bonded in a 12-coordinate geometry to twelve B2- atoms. There are a spread of Ho–B bond distances ranging from 2.73–2.75 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent B2- atoms. All Ni–B bond lengths are 2.23 Å. In the second Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six B2- atoms. There are two shorter (2.13 Å) and four longer (2.17 Å) Ni–B bond lengths. There are two inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Ho3+, three Ni2+, and two B2- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Ni2+, and three B2- atoms. The B–B bond length is 1.74 Å.
DOI: 10.17188/1738310
title: Materials Data on ZnGeIr2 by Materials Project

description: Ir2ZnGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ir2ZnGe ribbons oriented in the (1, 0, 0) direction. Ir is bonded in a linear geometry to one Zn and one Ge atom. The Ir–Zn bond length is 2.55 Å. The Ir–Ge bond length is 2.26 Å. Zn is bonded in a linear geometry to two equivalent Ir atoms. Ge is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1738311
title: Materials Data on U8CrSe17 by Materials Project

description: U8CrSe17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U+3.88+ sites. In the first U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.04 Å. In the second U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.86–2.95 Å. In the third U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.81–3.10 Å. Cr3+ is bonded in an octahedral geometry to six Se2- atoms. There are two shorter (2.43 Å) and four longer (2.54 Å) Cr–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four U+3.88+ atoms to form distorted SeU4 trigonal pyramids that share corners with two equivalent SeU6 octahedra, corners with six equivalent SeU3Cr tetrahedra, edges with two equivalent SeU3Cr tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 38°. In the second Se2- site, Se2- is bonded to six U+3.88+ atoms to form SeU6 octahedra that share corners with four equivalent SeU3Cr tetrahedra and corners with four equivalent SeU4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.88+ atoms. In the fourth Se2- site, Se2- is bonded to three U+3.88+ and one Cr3+ atom to form distorted SeU3Cr tetrahedra that share a cornercorner with one SeU6 octahedra, corners with five equivalent SeU3Cr tetrahedra, corners with three equivalent SeU4 trigonal pyramids, edges with two equivalent SeU3Cr tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U+3.88+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three U+3.88+ and one Cr3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.88+ atoms.
DOI: 10.17188/1738313
title: Materials Data on Cr3GaFe3As2 by Materials Project

description: Cr3Fe3GaAs2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cr is bonded in a 5-coordinate geometry to one Ga and four equivalent As atoms. The Cr–Ga bond length is 2.55 Å. All Cr–As bond lengths are 2.62 Å. Fe is bonded in a 2-coordinate geometry to two equivalent Ga and two equivalent As atoms. Both Fe–Ga bond lengths are 2.40 Å. Both Fe–As bond lengths are 2.32 Å. Ga is bonded in a distorted q6 geometry to three equivalent Cr and six equivalent Fe atoms. As is bonded in a 9-coordinate geometry to six equivalent Cr and three equivalent Fe atoms.
DOI: 10.17188/1738314
title: Materials Data on Ni3TeMo2O11 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: 10.17188/1738315
title: Materials Data on LiTl3(MoO4)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: 10.17188/1738316
title: Materials Data on K3ScF6 by Materials Project

description: K3ScF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent ScF6 octahedra. All K–F bond lengths are 3.22 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.52 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.03 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Sc3+ atom.
DOI: 10.17188/1738317
title: Materials Data on Zn2InN2 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: 10.17188/1738318
title: Materials Data on PrNdAl6 by Materials Project

description: NdPrAl6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve Al atoms. There are six shorter (3.15 Å) and six longer (3.31 Å) Nd–Al bond lengths. Pr is bonded in a 12-coordinate geometry to twelve Al atoms. There are six shorter (3.15 Å) and six longer (3.31 Å) Pr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Pr, and six Al atoms. There are four shorter (2.78 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Pr, and six Al atoms. Both Al–Al bond lengths are 2.81 Å.
DOI: 10.17188/1738319
title: Materials Data on CdC3NO6 by Materials Project

description: (Cd)2N2(CO2)6 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four cadmium molecules, and twelve carbon dioxide molecules.
DOI: 10.17188/1738320
title: Materials Data on UNb by Materials Project

description: UNb is beta Np-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two UNb sheets oriented in the (0, 1, 0) direction. U is bonded in a 8-coordinate geometry to four equivalent Nb atoms. All U–Nb bond lengths are 2.92 Å. Nb is bonded in a 8-coordinate geometry to four equivalent U atoms.
DOI: 10.17188/1738321
title: Materials Data on RbN by Materials Project

description: RbN is Halite, Rock Salt structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent N1- atoms to form a mixture of corner and edge-sharing RbN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (3.02 Å) and four longer (3.09 Å) Rb–N bond lengths. N1- is bonded to six equivalent Rb1+ atoms to form a mixture of corner and edge-sharing NRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1738322
title: Materials Data on Ba2ScReO6 by Materials Project

description: Ba2ScReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent ScO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ba–O bond lengths are 2.92 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.13 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sc3+, and one Re5+ atom.
DOI: 10.17188/1738323
title: Materials Data on Dy3Bi(Ru2O7)2 by Materials Project

description: Dy3Bi(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.21–2.49 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ru–O bond lengths are 2.02 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Ru–O bond lengths are 2.01 Å. Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.30 Å) and six longer (2.51 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Dy3+ and one Bi3+ atom to form a mixture of corner and edge-sharing ODy3Bi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Dy3+ and two Ru4+ atoms to form a mixture of distorted corner and edge-sharing ODy2Ru2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Dy3+, two equivalent Ru4+, and one Bi3+ atom.
DOI: 10.17188/1738324
title: Materials Data on Li2Cr2CoO6 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