cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719159
title: Materials Data on Pb2CO6 by Materials Project

description: PbCO4PbO2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three PbCO4 sheets oriented in the (0, 0, 1) direction and three PbO2 sheets oriented in the (0, 0, 1) direction. In each PbCO4 sheet, Pb4+ is bonded to seven O2- atoms to form corner-sharing PbO7 hexagonal pyramids. There are one shorter (2.16 Å) and six longer (2.45 Å) Pb–O bond lengths. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Pb4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb4+ and one C4+ atom. In each PbO2 sheet, Pb4+ is bonded in a distorted single-bond geometry to four O2- atoms. There are one shorter (2.13 Å) and three longer (2.83 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Pb4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Pb4+ atoms.
DOI: 10.17188/1719160
title: Materials Data on BaRe2O9 by Materials Project

description: BaRe2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.26 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.27 Å. There are four inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.74–1.78 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. All Re–O bond lengths are 1.75 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.74–1.78 Å. In the fourth Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ba and one Re atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Re atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one Re atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Re atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Re atom. In the eleventh O site, O is bonded in a single-bond geometry to one Re atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Ba atoms. In the thirteenth O site, O is bonded in a water-like geometry to two Ba atoms. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Re atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom.
DOI: 10.17188/1719161
title: Materials Data on VAu4 by Materials Project

description: VAu4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. V4+ is bonded to twelve equivalent Au1- atoms to form a mixture of face and edge-sharing VAu12 cuboctahedra. There are eight shorter (2.88 Å) and four longer (2.91 Å) V–Au bond lengths. Au1- is bonded to three equivalent V4+ atoms to form a mixture of distorted edge and corner-sharing AuV3 cuboctahedra.
DOI: 10.17188/1719162
title: Materials Data on Li3Fe5(CoO6)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: 10.17188/1719163
title: Materials Data on Bi12Br5O16 by Materials Project

description: Bi12O16Br5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.30 Å. There are two shorter (3.45 Å) and two longer (3.53 Å) Bi–Br bond lengths. In the second Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.77 Å. In the third Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.31 Å. There are two shorter (3.40 Å) and two longer (3.55 Å) Bi–Br bond lengths. In the fourth Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.36 Å. Both Bi–Br bond lengths are 3.30 Å. In the fifth Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are two shorter (2.28 Å) and two longer (2.30 Å) Bi–O bond lengths. Both Bi–Br bond lengths are 3.31 Å. In the sixth Bi+3.08+ site, Bi+3.08+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.08+ and one Br1- atom. The O–Br bond length is 3.23 Å. In the eighth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Bi+3.08+ and one O2- atom. In the second Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to eight Bi+3.08+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi+3.08+ atoms.
DOI: 10.17188/1719164
title: Materials Data on Li3Ni3(PO4)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: 10.17188/1719166
title: Materials Data on AcSc3 by Materials Project

description: AcSc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to twelve Sc atoms to form AcSc12 cuboctahedra that share corners with six equivalent AcSc12 cuboctahedra, corners with twelve ScAc4Sc8 cuboctahedra, edges with eighteen ScAc4Sc8 cuboctahedra, faces with eight equivalent AcSc12 cuboctahedra, and faces with twelve ScAc4Sc8 cuboctahedra. All Ac–Sc bond lengths are 3.49 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Ac and eight Sc atoms to form distorted ScAc4Sc8 cuboctahedra that share corners with four equivalent AcSc12 cuboctahedra, corners with fourteen ScAc4Sc8 cuboctahedra, edges with six equivalent AcSc12 cuboctahedra, edges with twelve ScAc4Sc8 cuboctahedra, faces with four equivalent AcSc12 cuboctahedra, and faces with sixteen ScAc4Sc8 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.33–3.64 Å. In the second Sc site, Sc is bonded to four equivalent Ac and eight Sc atoms to form distorted ScAc4Sc8 cuboctahedra that share corners with four equivalent AcSc12 cuboctahedra, corners with fourteen ScAc4Sc8 cuboctahedra, edges with six equivalent AcSc12 cuboctahedra, edges with twelve ScAc4Sc8 cuboctahedra, faces with four equivalent AcSc12 cuboctahedra, and faces with sixteen ScAc4Sc8 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.33–3.64 Å. In the third Sc site, Sc is bonded to four equivalent Ac and eight Sc atoms to form distorted ScAc4Sc8 cuboctahedra that share corners with four equivalent AcSc12 cuboctahedra, corners with fourteen ScAc4Sc8 cuboctahedra, edges with six equivalent AcSc12 cuboctahedra, edges with twelve ScAc4Sc8 cuboctahedra, faces with four equivalent AcSc12 cuboctahedra, and faces with sixteen ScAc4Sc8 cuboctahedra. Both Sc–Sc bond lengths are 3.38 Å.
DOI: 10.17188/1719167
title: Materials Data on Tb3BCl3 by Materials Project

description: Tb3BCl3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Tb is bonded to two equivalent B and four equivalent Cl atoms to form a mixture of edge and corner-sharing TbB2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. Both Tb–B bond lengths are 2.58 Å. There are two shorter (2.82 Å) and two longer (2.92 Å) Tb–Cl bond lengths. B is bonded to six equivalent Tb atoms to form edge-sharing BTb6 octahedra. Cl is bonded in a rectangular see-saw-like geometry to four equivalent Tb atoms.
DOI: 10.17188/1719169
title: Materials Data on Sr2SnS5 by Materials Project

description: Sr2SnS5 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.60 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.33 Å. Sn2+ is bonded to five S+1.20- atoms to form corner-sharing SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.46–2.75 Å. There are six inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to four Sr2+ and one S+1.20- atom. The S–S bond length is 2.09 Å. In the second S+1.20- site, S+1.20- is bonded in a see-saw-like geometry to two equivalent Sr2+ and two equivalent Sn2+ atoms. In the third S+1.20- site, S+1.20- is bonded to four Sr2+ and one Sn2+ atom to form distorted edge-sharing SSr4Sn trigonal bipyramids. In the fourth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to three Sr2+ and two equivalent Sn2+ atoms. In the fifth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to four Sr2+ and one Sn2+ atom. In the sixth S+1.20- site, S+1.20- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent S+1.20- atoms.
DOI: 10.17188/1719170
title: Materials Data on Ta6Be15Ni8 by Materials Project

description: Be15Ta6Ni8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to four equivalent Be, four equivalent Ta, and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing BeTa4Be4Ni4 cuboctahedra. All Be–Be bond lengths are 2.18 Å. All Be–Ta bond lengths are 2.71 Å. All Be–Ni bond lengths are 2.33 Å. In the second Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Be–Ni bond lengths are 2.27 Å. In the third Be site, Be is bonded in a 12-coordinate geometry to six Be, three equivalent Ta, and three equivalent Ni atoms. All Be–Be bond lengths are 2.32 Å. All Be–Ta bond lengths are 2.64 Å. All Be–Ni bond lengths are 2.31 Å. Ta is bonded in a 12-coordinate geometry to eight Be and four equivalent Ni atoms. All Ta–Ni bond lengths are 2.62 Å. Ni is bonded in a 10-coordinate geometry to seven Be and three equivalent Ta atoms.
DOI: 10.17188/1719171
title: Materials Data on Sc2CdHg by Materials Project

description: Sc2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Cd atoms. All Sc–Hg bond lengths are 3.06 Å. All Sc–Cd bond lengths are 3.06 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1719172
title: Materials Data on BaPr2Sc2O7 by Materials Project

description: BaPr2Sc2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.12 Å. Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.65 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 8–31°. There are a spread of Sc–O bond distances ranging from 2.09–2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Sc3+ atoms to form distorted edge-sharing OBa2Pr2Sc2 octahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr3+ and one Sc3+ atom.
DOI: 10.17188/1719173
title: Materials Data on KFe2Se3 by Materials Project

description: KFe2Se3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.75 Å. Fe+2.50+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.31 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four equivalent Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Fe+2.50+ atoms.
DOI: 10.17188/1719174
title: Materials Data on Li2MnOF3 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: 10.17188/1719175
title: Materials Data on Zn3Sn by Materials Project

description: Zn3Sn crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six Zn and two equivalent Sn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–3.11 Å. There are one shorter (2.80 Å) and one longer (2.99 Å) Zn–Sn bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to six Zn and three equivalent Sn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.99 Å. There are a spread of Zn–Sn bond distances ranging from 2.84–3.37 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to six Zn and three equivalent Sn atoms. There are one shorter (2.80 Å) and two longer (2.93 Å) Zn–Sn bond lengths. Sn is bonded in a 7-coordinate geometry to eight Zn atoms.
DOI: 10.17188/1719176
title: Materials Data on Sr2VMoO6 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: 10.17188/1719177
title: Materials Data on FeH10N2Cl5O 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: 10.17188/1719178
title: Materials Data on GaN 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: 10.17188/1719179
title: Materials Data on Zn3In by Materials Project

description: Zn3In is Titanium Disilicide-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six equivalent Zn and four equivalent In atoms. There are four shorter (2.68 Å) and two longer (2.78 Å) Zn–Zn bond lengths. There are two shorter (2.82 Å) and two longer (3.25 Å) Zn–In bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to seven Zn and three equivalent In atoms. There are a spread of Zn–Zn bond distances ranging from 2.50–2.95 Å. There are two shorter (3.11 Å) and one longer (3.18 Å) Zn–In bond lengths. In is bonded in a 2-coordinate geometry to ten Zn atoms.
DOI: 10.17188/1719180
title: Materials Data on Rb3MnF6 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: 10.17188/1719182
title: Materials Data on Be3Pd by Materials Project

description: Be3Pd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to eight Be and four equivalent Pd atoms to form distorted BeBe8Pd4 cuboctahedra that share corners with twelve equivalent BeBe8Pd4 cuboctahedra, edges with eight equivalent BeBe8Pd4 cuboctahedra, edges with eight equivalent PdBe12 cuboctahedra, faces with four equivalent PdBe12 cuboctahedra, and faces with ten equivalent BeBe8Pd4 cuboctahedra. There are four shorter (2.35 Å) and four longer (2.45 Å) Be–Be bond lengths. All Be–Pd bond lengths are 2.45 Å. In the second Be site, Be is bonded in a distorted square co-planar geometry to eight equivalent Be and four equivalent Pd atoms. All Be–Pd bond lengths are 2.35 Å. Pd is bonded to twelve Be atoms to form PdBe12 cuboctahedra that share corners with four equivalent PdBe12 cuboctahedra, edges with eight equivalent PdBe12 cuboctahedra, edges with sixteen equivalent BeBe8Pd4 cuboctahedra, faces with four equivalent PdBe12 cuboctahedra, and faces with eight equivalent BeBe8Pd4 cuboctahedra.
DOI: 10.17188/1719183
title: Materials Data on La3YSc4O12 by Materials Project

description: La3YSc4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.89 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.93 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.94 Å. Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.88 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Sc–O bond distances ranging from 2.10–2.17 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There are a spread of Sc–O bond distances ranging from 2.11–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+, one Y3+, and two equivalent Sc3+ atoms to form distorted corner-sharing OLaYSc2 tetrahedra. In the second O2- site, O2- is bonded to one La3+, one Y3+, and two equivalent Sc3+ atoms to form distorted corner-sharing OLaYSc2 tetrahedra. In the third O2- site, O2- is bonded to two La3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OLa2Sc2 tetrahedra. In the fourth O2- site, O2- is bonded to two La3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OLa2Sc2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Sc3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, one Y3+, and two Sc3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, one Y3+, and two Sc3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, one Y3+, and two Sc3+ atoms.
DOI: 10.17188/1719184
title: Materials Data on CdF2 by Materials Project

description: CdF2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cd–F bond distances ranging from 2.31–2.82 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to five equivalent Cd2+ atoms. In the second F1- site, F1- is bonded to four equivalent Cd2+ atoms to form a mixture of edge and corner-sharing FCd4 tetrahedra.
DOI: 10.17188/1719185
title: Materials Data on Rb(CrS2)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