cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654000
title: Materials Data on Ca6Al43W4 by Materials Project

description: Ca6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to one Ca, one W, and fifteen Al atoms. The Ca–Ca bond length is 3.45 Å. The Ca–W bond length is 3.51 Å. There are a spread of Ca–Al bond distances ranging from 3.10–3.43 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 10-coordinate geometry to two equivalent Ca and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.85 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ca, one W, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.02 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ca and six Al atoms. There are two shorter (2.79 Å) and two longer (2.88 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ca, one W, and two Al atoms. The Al–Al bond length is 2.76 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 2-coordinate geometry to one Ca, two W, and three equivalent Al atoms. In the sixth Al site, Al is bonded to three equivalent Ca and nine Al atoms to form a mixture of face and corner-sharing AlCa3Al9 cuboctahedra. All Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ca, one W, and two equivalent Al atoms.
DOI: 10.17188/1654001
title: Materials Data on CsYb(SO4)2 by Materials Project

description: CsYb(SO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra, edges with six equivalent CsO8 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.14–3.34 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.65 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids and an edgeedge with one CsO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Yb3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Yb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one S6+ atom.
DOI: 10.17188/1654002
title: Materials Data on Fe2Cu3(CN)12 by Materials Project

description: (Cu)3(Fe(CN)6)2 crystallizes in the tetragonal P-4m2 space group. The structure is zero-dimensional and consists of three copper molecules and two Fe(CN)6 clusters. In each Fe(CN)6 cluster, Fe3+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Fe–N bond distances ranging from 2.05–2.10 Å. There are three inequivalent C+2.17+ sites. In the first C+2.17+ site, C+2.17+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.17+ site, C+2.17+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+2.17+ site, C+2.17+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Fe3+ and one C+2.17+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Fe3+ and one C+2.17+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Fe3+ and one C+2.17+ atom.
DOI: 10.17188/1654003
title: Materials Data on ZrMn2Ag4(MoO4)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: 10.17188/1654004
title: Materials Data on BaNb2Xe5F22 by Materials Project

description: BaNb2(XeF5)4XeF2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four XeF2 clusters and one BaNb2(XeF5)4 framework. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. F is bonded in a single-bond geometry to one Xe atom. In the BaNb2(XeF5)4 framework, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. Ba is bonded to twelve F atoms to form BaF12 cuboctahedra that share corners with four equivalent NbF6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ba–F bond distances ranging from 2.83–3.10 Å. Nb is bonded to six F atoms to form NbF6 octahedra that share corners with two equivalent BaF12 cuboctahedra. There is four shorter (1.94 Å) and two longer (1.96 Å) Nb–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the second F site, F is bonded in a distorted single-bond geometry to one Xe and one Ba atom. In the third F site, F is bonded in a distorted single-bond geometry to one Ba and one Nb atom. In the fourth F site, F is bonded in a single-bond geometry to one Nb atom.
DOI: 10.17188/1654005
title: Materials Data on SmGa3Pd by Materials Project

description: SmPdGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Pd and twelve Ga atoms. All Sm–Pd bond lengths are 3.43 Å. There are eight shorter (3.22 Å) and four longer (3.43 Å) Sm–Ga bond lengths. Pd is bonded to four equivalent Sm and eight Ga atoms to form distorted PdSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga4Pd4 cuboctahedra, corners with twelve equivalent PdSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga4Pd4 cuboctahedra, faces with four equivalent PdSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Pd4 cuboctahedra. There are four shorter (2.57 Å) and four longer (2.97 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent Sm, two equivalent Pd, and three Ga atoms. There are one shorter (2.47 Å) and two longer (2.57 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Sm, four equivalent Pd, and four equivalent Ga atoms to form GaSm4Ga4Pd4 cuboctahedra that share corners with four equivalent PdSm4Ga8 cuboctahedra, corners with twelve equivalent GaSm4Ga4Pd4 cuboctahedra, edges with two equivalent PdSm4Ga8 cuboctahedra, faces with four equivalent PdSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Pd4 cuboctahedra.
DOI: 10.17188/1654006
title: Materials Data on Dy4CoB13 by Materials Project

description: Dy4CoB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Dy–B bond distances ranging from 2.57–2.90 Å. Co3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Co–B bond lengths are 2.16 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Dy3+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.13 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Dy3+ and three B+1.15- atoms. There is two shorter (1.78 Å) and one longer (1.89 Å) B–B bond length. In the third B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Dy3+, one Co3+, and four B+1.15- atoms. Both B–B bond lengths are 1.80 Å.
DOI: 10.17188/1654007
title: Materials Data on PrNdSb by Materials Project

description: NdPrSb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Nd–Sb bond lengths are 3.36 Å. Pr is bonded to five equivalent Sb atoms to form a mixture of distorted edge and corner-sharing PrSb5 trigonal bipyramids. There are one shorter (3.27 Å) and four longer (3.34 Å) Pr–Sb bond lengths. Sb is bonded in a 9-coordinate geometry to four equivalent Nd and five equivalent Pr atoms.
DOI: 10.17188/1654008
title: Materials Data on CrReO4 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: 10.17188/1654009
title: Materials Data on Li2Fe3CoO8 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: 10.17188/1654010
title: Materials Data on KMgNi2H3(SeO5)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: 10.17188/1654012
title: Materials Data on LiMn(CO3)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: 10.17188/1654013
title: Materials Data on YC3O8 by Materials Project

description: YC3O8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.12–2.67 Å. There are three inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.18 Å. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Y and one C atom. In the second O site, O is bonded in an L-shaped geometry to one Y and one C atom. In the third O site, O is bonded in a single-bond geometry to one Y atom. In the fourth O site, O is bonded in an L-shaped geometry to one Y and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Y and one C atom. In the sixth O site, O is bonded in a distorted linear geometry to one Y and one C atom. In the seventh O site, O is bonded in a single-bond geometry to one C atom. In the eighth O site, O is bonded in a distorted linear geometry to one Y and one C atom.
DOI: 10.17188/1654014
title: Materials Data on K3Ge7HO20 by Materials Project

description: (K3Ge7HO19)2O2 crystallizes in the trigonal R3m space group. The structure is three-dimensional and consists of three water molecules and one K3Ge7HO19 framework. In the K3Ge7HO19 framework, K is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.88–3.41 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. In the second Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.85 Å) and three longer (2.04 Å) Ge–O bond length. In the third Ge site, Ge is bonded in a 7-coordinate geometry to one H and six O atoms. The Ge–H bond length is 1.99 Å. There are a spread of Ge–O bond distances ranging from 1.80–2.24 Å. H is bonded in a single-bond geometry to three equivalent Ge and one O atom. The H–O bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent K atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Ge atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent K and two Ge atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Ge atoms. In the fifth O site, O is bonded in a single-bond geometry to three equivalent Ge and one H atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ge atoms.
DOI: 10.17188/1654015
title: Materials Data on Rb3ErF6 by Materials Project

description: Rb3ErF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent ErF6 octahedra. All Rb–F bond lengths are 3.42 Å. In the second Rb1+ site, Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent ErF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.66 Å. Er3+ is bonded to six equivalent F1- atoms to form ErF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–F bond lengths are 2.17 Å. F1- is bonded in a distorted linear geometry to five Rb1+ and one Er3+ atom.
DOI: 10.17188/1654016
title: Materials Data on Ca3Al2(GeO4)3 by Materials Project

description: Ca3Al2Ge3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.53 Å) Ca–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Al–O bond lengths are 1.94 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Al3+, and one Ge4+ atom.
DOI: 10.17188/1654017
title: Materials Data on HoIn2Ni9 by Materials Project

description: HoNi9In2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to sixteen Ni and four equivalent In atoms. There are eight shorter (2.99 Å) and eight longer (3.26 Å) Ho–Ni bond lengths. All Ho–In bond lengths are 3.26 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent In atoms to form NiIn4Ni8 cuboctahedra that share corners with sixteen NiHo2In2Ni8 cuboctahedra, edges with two equivalent NiIn4Ni8 cuboctahedra, and faces with twenty NiHo2In3Ni7 cuboctahedra. There are four shorter (2.38 Å) and four longer (2.48 Å) Ni–Ni bond lengths. All Ni–In bond lengths are 2.81 Å. In the second Ni site, Ni is bonded to two equivalent Ho, eight Ni, and two equivalent In atoms to form distorted NiHo2In2Ni8 cuboctahedra that share corners with twenty NiIn4Ni8 cuboctahedra, edges with six NiHo2In3Ni7 cuboctahedra, and faces with nineteen NiIn4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.69 Å. Both Ni–In bond lengths are 2.82 Å. In the third Ni site, Ni is bonded to two equivalent Ho, seven Ni, and three equivalent In atoms to form distorted NiHo2In3Ni7 cuboctahedra that share corners with eighteen NiIn4Ni8 cuboctahedra, edges with nine NiHo2In2Ni8 cuboctahedra, and faces with twenty NiIn4Ni8 cuboctahedra. There are one shorter (2.38 Å) and one longer (2.42 Å) Ni–Ni bond lengths. There are one shorter (2.61 Å) and two longer (2.78 Å) Ni–In bond lengths. In is bonded in a 12-coordinate geometry to two equivalent Ho, twelve Ni, and one In atom. The In–In bond length is 2.90 Å.
DOI: 10.17188/1654018
title: Materials Data on CaZrSi3H4O11 by Materials Project

description: CaZrSi3H4O11 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent ZrO6 octahedra and edges with four SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.43–2.78 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CaO8 hexagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.14 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. There are two 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 O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Zr4+, and one Si4+ atom.
DOI: 10.17188/1654019
title: Materials Data on ScSnAu2 by Materials Project

description: ScAu2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScAu2Sn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Au atoms. Both Sc–Au bond lengths are 2.57 Å. Au is bonded in a linear geometry to one Sc and one Sn atom. The Au–Sn bond length is 2.70 Å. Sn is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1654020
title: Materials Data on KB6F6 by Materials Project

description: KB6F6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two KB6F6 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of K–F bond distances ranging from 2.70–2.93 Å. In the second K site, K is bonded in a 6-coordinate geometry to six F atoms. There are a spread of K–F bond distances ranging from 2.69–3.21 Å. There are six inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.39 Å. In the second B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the third B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the fourth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the fifth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.39 Å. In the sixth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to two K and one B atom. In the second F site, F is bonded in a single-bond geometry to one K and one B atom. In the third F site, F is bonded in a distorted single-bond geometry to one K and one B atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one K and one B atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one K and one B atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one K and one B atom.
DOI: 10.17188/1654021
title: Materials Data on CeSe2 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: 10.17188/1654022
title: Materials Data on Tl4CO5 by Materials Project

description: Tl4CO5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of two Tl4CO5 ribbons oriented in the (0, 0, 1) direction. there are three inequivalent Tl+1.50+ sites. In the first Tl+1.50+ site, Tl+1.50+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.40–2.81 Å. In the second Tl+1.50+ site, Tl+1.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.39 Å) Tl–O bond lengths. In the third Tl+1.50+ site, Tl+1.50+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.49 Å) and one longer (2.87 Å) Tl–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Tl+1.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Tl+1.50+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Tl+1.50+ and one C4+ atom.
DOI: 10.17188/1654024
title: Materials Data on Li3Ti2CoO6 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