cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752536
title: Materials Data on CaPr3(CoO3)4 by Materials Project

description: CaPr3(CoO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.74 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.71 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.71 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.65 Å. There are two inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Co–O bond distances ranging from 1.94–1.98 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two equivalent Co+3.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two equivalent Co+3.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Co+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Co+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Co+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Co+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Co+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Co+3.25+ atoms.
DOI: 10.17188/1752537
title: Materials Data on LiFe2(BO3)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: 10.17188/1752538
title: Materials Data on TbSnPt2 by Materials Project

description: TbPt2Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eight equivalent Pt atoms. There are six shorter (3.01 Å) and two longer (3.13 Å) Tb–Pt bond lengths. Pt is bonded in a 7-coordinate geometry to four equivalent Tb and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.76 Å. Sn is bonded to six equivalent Pt atoms to form distorted edge-sharing SnPt6 cuboctahedra.
DOI: 10.17188/1752539
title: Materials Data on Li2CaAl by Materials Project

description: Li2CaAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2CaAl ribbons oriented in the (0, 1, 0) direction. Li is bonded in a distorted linear geometry to one Ca and one Al atom. The Li–Ca bond length is 3.43 Å. The Li–Al bond length is 2.78 Å. Ca is bonded in a linear geometry to two equivalent Li atoms. Al is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1752540
title: Materials Data on Mg(BH4)2 by Materials Project

description: Mg(BH4)2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are four shorter (2.00 Å) and four longer (2.09 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.50+ atoms. All Mg–H bond lengths are 2.06 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom.
DOI: 10.17188/1752541
title: Materials Data on LiCr2(CO3)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
DOI: 10.17188/1752542
title: Materials Data on PmDy3 by Materials Project

description: Dy3Pm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Pm atoms to form DyPm4Dy8 cuboctahedra that share corners with four equivalent PmDy12 cuboctahedra, corners with fourteen DyPm4Dy8 cuboctahedra, edges with six equivalent PmDy12 cuboctahedra, edges with twelve DyPm4Dy8 cuboctahedra, faces with four equivalent PmDy12 cuboctahedra, and faces with sixteen DyPm4Dy8 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.55–3.65 Å. There are two shorter (3.57 Å) and two longer (3.62 Å) Dy–Pm bond lengths. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Pm atoms to form DyPm4Dy8 cuboctahedra that share corners with four equivalent PmDy12 cuboctahedra, corners with fourteen DyPm4Dy8 cuboctahedra, edges with six equivalent PmDy12 cuboctahedra, edges with twelve equivalent DyPm4Dy8 cuboctahedra, faces with four equivalent PmDy12 cuboctahedra, and faces with sixteen DyPm4Dy8 cuboctahedra. There are two shorter (3.57 Å) and two longer (3.62 Å) Dy–Pm bond lengths. Pm is bonded to twelve Dy atoms to form PmDy12 cuboctahedra that share corners with six equivalent PmDy12 cuboctahedra, corners with twelve equivalent DyPm4Dy8 cuboctahedra, edges with eighteen DyPm4Dy8 cuboctahedra, faces with eight equivalent PmDy12 cuboctahedra, and faces with twelve DyPm4Dy8 cuboctahedra.
DOI: 10.17188/1752543
title: Materials Data on Li5Mn3Co2(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: 10.17188/1752545
title: Materials Data on LiHoSn by Materials Project

description: LiHoSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to six Ho and four Sn atoms. There are a spread of Li–Ho bond distances ranging from 3.11–3.40 Å. There are a spread of Li–Sn bond distances ranging from 2.72–3.23 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Ho and four Sn atoms. There are three shorter (3.16 Å) and three longer (3.48 Å) Li–Ho bond lengths. There are three shorter (2.75 Å) and one longer (2.88 Å) Li–Sn bond lengths. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.17–3.37 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.18 Å) and three longer (3.35 Å) Ho–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Ho atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Ho atoms.
DOI: 10.17188/1752546
title: Materials Data on EuGe3Rh by Materials Project

description: EuRhGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to five equivalent Rh and twelve Ge atoms. There are four shorter (3.51 Å) and one longer (3.54 Å) Eu–Rh bond lengths. There are a spread of Eu–Ge bond distances ranging from 3.26–3.42 Å. Rh is bonded in a 5-coordinate geometry to five equivalent Eu and five Ge atoms. There are one shorter (2.42 Å) and four longer (2.46 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Eu, two equivalent Rh, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.75 Å. In the second Ge site, Ge is bonded in a distorted single-bond geometry to four equivalent Eu, one Rh, and four equivalent Ge atoms.
DOI: 10.17188/1752547
title: Materials Data on K2HfO6 by Materials Project

description: K2HfO6 crystallizes in the orthorhombic Cmme space group. The structure is two-dimensional and consists of two K2HfO6 sheets oriented in the (0, 1, 0) direction. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.75–3.09 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.76–3.14 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six O atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.06 Å) and four longer (2.08 Å) Hf–O bond lengths. In the second Hf site, Hf is bonded to six O atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Hf–O bond distances ranging from 2.01–2.09 Å. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to four K and two Hf atoms. In the second O site, O is bonded in a linear geometry to four K and two Hf atoms. In the third O site, O is bonded in a distorted single-bond geometry to four K and one Hf atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four K and one Hf atom. In the fifth O site, O is bonded in a water-like geometry to two K atoms.
DOI: 10.17188/1752548
title: Materials Data on LiEu2Cd by Materials Project

description: LiEu2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. All Li–Eu bond lengths are 3.45 Å. Eu is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Cd atoms. All Eu–Cd bond lengths are 3.45 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1752549
title: Materials Data on Fe5O7F3 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: 10.17188/1752551
title: Materials Data on Cr2C by Materials Project

description: Cr2C is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Cr2C sheet oriented in the (0, 0, 1) direction. Cr2+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Cr–C bond lengths are 1.96 Å. C4- is bonded to six equivalent Cr2+ atoms to form edge-sharing CCr6 octahedra.
DOI: 10.17188/1752552
title: Materials Data on Tm3Sc by Materials Project

description: Tm3Sc is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to eight equivalent Tm and four equivalent Sc atoms to form TmTm8Sc4 cuboctahedra that share corners with four equivalent ScTm12 cuboctahedra, corners with fourteen equivalent TmTm8Sc4 cuboctahedra, edges with six equivalent ScTm12 cuboctahedra, edges with twelve equivalent TmTm8Sc4 cuboctahedra, faces with four equivalent ScTm12 cuboctahedra, and faces with sixteen equivalent TmTm8Sc4 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.41–3.53 Å. There are two shorter (3.38 Å) and two longer (3.49 Å) Tm–Sc bond lengths. Sc is bonded to twelve equivalent Tm atoms to form ScTm12 cuboctahedra that share corners with six equivalent ScTm12 cuboctahedra, corners with twelve equivalent TmTm8Sc4 cuboctahedra, edges with eighteen equivalent TmTm8Sc4 cuboctahedra, faces with eight equivalent ScTm12 cuboctahedra, and faces with twelve equivalent TmTm8Sc4 cuboctahedra.
DOI: 10.17188/1752553
title: Materials Data on Ho4Al2O9 by Materials Project

description: Ho4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with five AlO4 tetrahedra and edges with two equivalent HoO7 hexagonal pyramids. There are a spread of Ho–O bond distances ranging from 2.20–2.38 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 hexagonal pyramids that share corners with three AlO4 tetrahedra, edges with two equivalent HoO6 octahedra, and edges with two AlO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.25–2.50 Å. In the third Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.66 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.79 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent HoO7 hexagonal pyramids, corners with two equivalent HoO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one HoO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 40–53°. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one HoO7 hexagonal pyramid, corners with three equivalent HoO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one HoO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Al3+ atom. In the second O2- site, O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share corners with five OHo3Al tetrahedra and edges with two OHo4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded to three Ho3+ and one Al3+ atom to form distorted OHo3Al tetrahedra that share corners with six OHo4 tetrahedra and an edgeedge with one OHo2Al2 tetrahedra. In the fifth O2- site, O2- is bonded to two Ho3+ and two Al3+ atoms to form distorted OHo2Al2 tetrahedra that share corners with three OHo4 tetrahedra and edges with two OHo3Al tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Al3+ atom.
DOI: 10.17188/1752555
title: Materials Data on CeCuSi2Ru by Materials Project

description: CeRuCuSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.10 Å. Ru4+ is bonded to four equivalent Si4- atoms to form RuSi4 tetrahedra that share corners with four equivalent RuSi4 tetrahedra and edges with four equivalent CuSi4 tetrahedra. All Ru–Si bond lengths are 2.42 Å. Cu1+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with four equivalent CuSi4 tetrahedra and edges with four equivalent RuSi4 tetrahedra. All Cu–Si bond lengths are 2.42 Å. Si4- is bonded in a 2-coordinate geometry to four equivalent Ce3+, two equivalent Ru4+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.44 Å.
DOI: 10.17188/1752556
title: Materials Data on Li5Mn(SiO3)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
DOI: 10.17188/1752558
title: Materials Data on GdMgAu2 by Materials Project

description: MgGdAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Mg–Au bond lengths are 3.03 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Gd–Au bond lengths are 3.03 Å. Au is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Gd atoms.
DOI: 10.17188/1752559
title: Materials Data on YBiAu2 by Materials Project

description: YAu2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YAu2Bi ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Au atoms. Both Y–Au bond lengths are 2.67 Å. Au is bonded in a linear geometry to one Y and one Bi atom. The Au–Bi bond length is 2.78 Å. Bi is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1752560
title: Materials Data on Ga3Pt by Materials Project

description: Ga3Pt is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt is bonded to twelve equivalent Ga atoms to form PtGa12 cuboctahedra that share corners with twelve equivalent PtGa12 cuboctahedra, edges with twenty-four equivalent GaGa8Pt4 cuboctahedra, faces with six equivalent PtGa12 cuboctahedra, and faces with twelve equivalent GaGa8Pt4 cuboctahedra. All Pt–Ga bond lengths are 2.88 Å. Ga is bonded to four equivalent Pt and eight equivalent Ga atoms to form distorted GaGa8Pt4 cuboctahedra that share corners with twelve equivalent GaGa8Pt4 cuboctahedra, edges with eight equivalent PtGa12 cuboctahedra, edges with sixteen equivalent GaGa8Pt4 cuboctahedra, faces with four equivalent PtGa12 cuboctahedra, and faces with fourteen equivalent GaGa8Pt4 cuboctahedra. All Ga–Ga bond lengths are 2.88 Å.
DOI: 10.17188/1752561
title: Materials Data on Pr2CuAs3 by Materials Project

description: (PrAs)2CuAs crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one arsenic compounds molecule, one cuprum molecule, and two praseodymium arsenide molecules.
DOI: 10.17188/1752562
title: Materials Data on U2SnPt2 by Materials Project

description: U2Pt2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent Sn atoms. There are two shorter (2.86 Å) and four longer (2.97 Å) U–Pt bond lengths. All U–Sn bond lengths are 3.37 Å. In the second U site, U is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent Sn atoms. There are two shorter (2.84 Å) and four longer (3.03 Å) U–Pt bond lengths. All U–Sn bond lengths are 3.46 Å. Pt is bonded in a 6-coordinate geometry to six U and two equivalent Sn atoms. Both Pt–Sn bond lengths are 3.04 Å. Sn is bonded to eight U and four equivalent Pt atoms to form a mixture of distorted face and corner-sharing SnU8Pt4 cuboctahedra.
DOI: 10.17188/1752563
title: Materials Data on SrU(PS4)2 by Materials Project

description: SrU(PS4)2 is Zircon-derived structured and crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Sr2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.11 Å) and four longer (3.24 Å) Sr–S bond lengths. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.77 Å) and four longer (2.97 Å) U–S bond lengths. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent U4+ and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Sr2+, one U4+, and one P5+ atom.
DOI: 10.17188/1752564
title: Materials Data on Ca2Cd3(Cl5O9)2 by Materials Project

description: Ca2Cd3(O7Cl5)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Ca2Cd3(O7Cl5)2 framework. In the Ca2Cd3(O7Cl5)2 framework, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.91 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a square co-planar geometry to four Cl atoms. There are two shorter (2.46 Å) and two longer (2.71 Å) Cd–Cl bond lengths. In the second Cd site, Cd is bonded to six Cl atoms to form distorted edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.61–2.79 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.62 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.66 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.64 Å. In the sixth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. In the seventh O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.98 Å. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one Cd and one O atom. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Cd atoms. In the fourth Cl site, Cl is bonded in a water-like geometry to two Cd atoms. In the fifth Cl site, Cl is bonded in a bent 120 degrees geometry to one Cd and one O atom.
DOI: 10.34863/1lk1-pd01
title: Dataset: Doping evolution of the Mott-Hubbard landscape in infinite-layer nickelates