cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662522
title: Materials Data on KTi3FeO8 by Materials Project

description: KTi3FeO8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.95–3.06 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.86–2.07 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ti4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Ti4+, and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Ti4+ atoms.
DOI: 10.17188/1662523
title: Materials Data on LiNbNiO4 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: 10.17188/1662524
title: Materials Data on TmNiSn2 by Materials Project

description: TmNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Tm–Ni bond distances ranging from 3.25–3.50 Å. There are a spread of Tm–Sn bond distances ranging from 3.08–3.17 Å. In the second Tm site, Tm is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Tm–Ni bond lengths are 3.02 Å. There are a spread of Tm–Sn bond distances ranging from 3.13–3.49 Å. In the third Tm site, Tm is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.12 Å) and two longer (3.19 Å) Tm–Ni bond lengths. There are a spread of Tm–Sn bond distances ranging from 3.11–3.56 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Tm and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.74 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to three Tm and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.48–2.78 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to four Tm and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.68 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Tm, three equivalent Ni, and one Sn atom. The Sn–Sn bond length is 3.00 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Tm and three Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to four Tm and two Ni atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to four Tm and three Ni atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Tm, three Ni, and one Sn atom. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Tm and one Ni atom.
DOI: 10.17188/1662525
title: Materials Data on SrBr2O by Materials Project

description: SrOBr2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a distorted bent 150 degrees geometry to two equivalent O and seven Br atoms. Both Sr–O bond lengths are 2.52 Å. There are a spread of Sr–Br bond distances ranging from 3.21–3.35 Å. O is bonded in a distorted bent 150 degrees geometry to two equivalent Sr and two Br atoms. There are one shorter (2.53 Å) and one longer (2.60 Å) O–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to three equivalent Sr and one O atom. In the second Br site, Br is bonded in a 5-coordinate geometry to four equivalent Sr and one O atom.
DOI: 10.17188/1662526
title: Materials Data on CoSI by Materials Project

description: CoSI is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Co3+ is bonded in a body-centered cubic geometry to four equivalent S2- and four equivalent I1- atoms. All Co–S bond lengths are 2.72 Å. All Co–I bond lengths are 2.72 Å. S2- is bonded to four equivalent Co3+ atoms to form SCo4 tetrahedra that share corners with four equivalent ICo4 tetrahedra, corners with twelve equivalent SCo4 tetrahedra, and edges with six equivalent ICo4 tetrahedra. I1- is bonded to four equivalent Co3+ atoms to form ICo4 tetrahedra that share corners with four equivalent SCo4 tetrahedra, corners with twelve equivalent ICo4 tetrahedra, and edges with six equivalent SCo4 tetrahedra.
DOI: 10.17188/1662527
title: Materials Data on Li2SnH14Se3O7 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: 10.17188/1662528
title: Materials Data on Ca3CoO6 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: 10.17188/1662529
title: Materials Data on ThU3Re8 by Materials Project

description: U3ThRe8 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to one U, three equivalent Th, and twelve Re atoms. The U–U bond length is 2.94 Å. There are one shorter (3.23 Å) and two longer (3.52 Å) U–Th bond lengths. There are a spread of U–Re bond distances ranging from 2.94–3.40 Å. In the second U site, U is bonded in a 8-coordinate geometry to one U, one Th, and twelve Re atoms. The U–U bond length is 3.08 Å. The U–Th bond length is 3.19 Å. There are a spread of U–Re bond distances ranging from 3.03–3.35 Å. In the third U site, U is bonded in a 8-coordinate geometry to two U and twelve Re atoms. There are a spread of U–Re bond distances ranging from 3.00–3.33 Å. Th is bonded in a 8-coordinate geometry to four U and twelve Re atoms. There are a spread of Th–Re bond distances ranging from 3.05–3.35 Å. There are six inequivalent Re sites. In the first Re site, Re is bonded to three equivalent U, three equivalent Th, and six Re atoms to form distorted ReTh3U3Re6 cuboctahedra that share corners with twelve ReTh2U4Re6 cuboctahedra, edges with six equivalent ReTh3U3Re6 cuboctahedra, and faces with twenty ReU6Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.63–2.79 Å. In the second Re site, Re is bonded to six U and six Re atoms to form ReU6Re6 cuboctahedra that share corners with twelve ReTh2U4Re6 cuboctahedra, edges with six equivalent ReU6Re6 cuboctahedra, and faces with twenty ReTh3U3Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.61–2.70 Å. In the third Re site, Re is bonded to four U, two equivalent Th, and six Re atoms to form ReTh2U4Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReTh2U4Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.73 Å) Re–Re bond lengths. In the fourth Re site, Re is bonded to five U, one Th, and six Re atoms to form ReThU5Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReTh2U4Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.70 Å) Re–Re bond lengths. In the fifth Re site, Re is bonded to four U, two equivalent Th, and six Re atoms to form distorted ReTh2U4Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReThU5Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are one shorter (2.89 Å) and one longer (2.99 Å) Re–Re bond lengths. In the sixth Re site, Re is bonded to five U, one Th, and six Re atoms to form distorted ReThU5Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReTh2U4Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are one shorter (2.89 Å) and one longer (2.99 Å) Re–Re bond lengths.
DOI: 10.17188/1662530
title: Materials Data on Li4V3O8 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: 10.17188/1662532
title: Materials Data on NbCr3(AgS4)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: 10.17188/1662533
title: Materials Data on SmGe3Rh5 by Materials Project

description: SmRh5Ge3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six Rh and six Ge atoms. There are a spread of Sm–Rh bond distances ranging from 3.16–3.23 Å. There are a spread of Sm–Ge bond distances ranging from 3.13–3.16 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six Rh and six Ge atoms. There are a spread of Sm–Rh bond distances ranging from 3.10–3.29 Å. There are four shorter (3.10 Å) and two longer (3.23 Å) Sm–Ge bond lengths. There are ten inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.60 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.54 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.47–2.55 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.60 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.52 Å. In the sixth Rh site, Rh is bonded in a 2-coordinate geometry to two equivalent Sm, six Rh, and two Ge atoms. There are two shorter (2.74 Å) and four longer (2.85 Å) Rh–Rh bond lengths. Both Rh–Ge bond lengths are 2.47 Å. In the seventh Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.54 Å. In the eighth Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Rh and four Ge atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Rh–Ge bond lengths. In the ninth Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are one shorter (2.43 Å) and two longer (2.61 Å) Rh–Ge bond lengths. In the tenth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.48–2.55 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Sm and six Rh atoms.
DOI: 10.17188/1662536
title: Materials Data on GaFe7N2 by Materials Project

description: Fe7GaN2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve equivalent Fe atoms to form FeFe12 cuboctahedra that share corners with twelve equivalent FeFe12 cuboctahedra, faces with six equivalent GaFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. All Fe–Fe bond lengths are 2.62 Å. In the second Fe site, Fe is bonded in a linear geometry to two equivalent Fe, two equivalent Ga, and two equivalent N atoms. Both Fe–Ga bond lengths are 2.62 Å. Both Fe–N bond lengths are 1.85 Å. Ga is bonded to twelve equivalent Fe atoms to form GaFe12 cuboctahedra that share corners with twelve equivalent GaFe12 cuboctahedra, faces with six equivalent FeFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra, faces with four equivalent FeFe12 cuboctahedra, and faces with four equivalent GaFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1662537
title: Materials Data on Fe2O3F 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: 10.17188/1662538
title: Materials Data on Li6Mn(FeO3)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: 10.17188/1662539
title: Materials Data on Ce2Nb2S7O30 by Materials Project

description: Ce2Nb2S7O30 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.53 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.82–2.19 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All S–O bond lengths are 1.48 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of S–O bond distances ranging from 1.42–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ce4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Ce4+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one S6+ atom.
DOI: 10.17188/1662541
title: Materials Data on Cd3As2 by Materials Project

description: Cd3As2 is Hausmannite-like structured and crystallizes in the tetragonal P4_2/nbc space group. The structure is three-dimensional. there are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–3.11 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.69–3.17 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.72–3.16 Å. In the fourth Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.65–2.96 Å. In the fifth Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–3.07 Å. In the sixth Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.64–3.01 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the fifth As3- site, As3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the sixth As3- site, As3- is bonded in a 6-coordinate geometry to six Cd2+ atoms.
DOI: 10.17188/1662543
title: Materials Data on Gd(BIr)4 by Materials Project

description: Gd(IrB)4 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to four equivalent B atoms. All Gd–B bond lengths are 2.91 Å. Ir is bonded in a 4-coordinate geometry to four equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.10–2.18 Å. B is bonded in a 6-coordinate geometry to one Gd, four equivalent Ir, and one B atom. The B–B bond length is 1.84 Å.
DOI: 10.17188/1662544
title: Materials Data on LuScCo2 by Materials Project

description: LuScCo2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Lu–Co bond lengths are 2.76 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Sc–Co bond lengths are 2.76 Å. Co is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Sc atoms.
DOI: 10.17188/1662546
title: Materials Data on Ni(IO3)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