cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723476
title: Materials Data on Sc5(In2Co)2 by Materials Project

description: Sc5(CoIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.06 Å) and four longer (3.17 Å) Sc–In bond lengths. In the second Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Co and six In atoms. Both Sc–Co bond lengths are 2.56 Å. There are a spread of Sc–In bond distances ranging from 3.00–3.25 Å. In the third Sc site, Sc is bonded in a 10-coordinate geometry to four Co and six In atoms. There are two shorter (2.76 Å) and two longer (2.77 Å) Sc–Co bond lengths. There are a spread of Sc–In bond distances ranging from 3.07–3.21 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six Sc and three In atoms. There are a spread of Co–In bond distances ranging from 2.79–3.08 Å. In the second Co site, Co is bonded in a 6-coordinate geometry to six Sc and three In atoms. Both Co–Sc bond lengths are 2.56 Å. There are a spread of Co–In bond distances ranging from 2.79–3.08 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Sc, one Co, and one In atom. The In–In bond length is 3.17 Å. In the second In site, In is bonded in a 9-coordinate geometry to eight Sc, two Co, and three In atoms. The In–Co bond length is 2.79 Å. Both In–In bond lengths are 3.34 Å. In the third In site, In is bonded in a 9-coordinate geometry to eight Sc, two equivalent Co, and three In atoms. There are four shorter (3.07 Å) and two longer (3.21 Å) In–Sc bond lengths. There are one shorter (3.17 Å) and two longer (3.34 Å) In–In bond lengths. In the fourth In site, In is bonded in a 9-coordinate geometry to eight Sc, two equivalent Co, and three In atoms. There are a spread of In–Sc bond distances ranging from 3.07–3.21 Å. There are one shorter (3.17 Å) and two longer (3.34 Å) In–In bond lengths. In the fifth In site, In is bonded in a 9-coordinate geometry to eight Sc, two Co, and three In atoms. There are two shorter (3.07 Å) and two longer (3.17 Å) In–Sc bond lengths. The In–Co bond length is 3.08 Å. There are one shorter (3.17 Å) and two longer (3.34 Å) In–In bond lengths.
DOI: 10.17188/1723478
title: Materials Data on AcLaMg2 by Materials Project

description: Mg2AcLa 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 four equivalent Ac and four equivalent La atoms. All Mg–Ac bond lengths are 3.50 Å. All Mg–La bond lengths are 3.50 Å. Ac is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. La is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1723479
title: Materials Data on PrS2NO12 by Materials Project

description: (Pr(SO6)2)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules and two Pr(SO6)2 sheets oriented in the (0, 1, 0) direction. In each Pr(SO6)2 sheet, Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.73 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are twelve inequivalent O sites. In the first 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 second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted water-like geometry to one Pr and one S atom. In the fourth O site, O is bonded in a linear geometry to one Pr and one S atom. In the fifth O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Pr atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Pr and one S atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Pr and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Pr and one S atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.33 Å. In the twelfth O site, O is bonded in a water-like geometry to one Pr and one O atom.
DOI: 10.17188/1723480
title: Materials Data on Li2InPb by Materials Project

description: Li2InPb 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 four equivalent In and four equivalent Pb atoms. All Li–In bond lengths are 3.00 Å. All Li–Pb bond lengths are 3.00 Å. In is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1723481
title: Materials Data on Ho2Te3 by Materials Project

description: Ho2Te3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.06–3.09 Å. In the second Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.06 Å) and four longer (3.07 Å) Ho–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms.
DOI: 10.17188/1723482
title: Materials Data on CrAg3F6 by Materials Project

description: CrAg3F6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 1.94 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to twelve equivalent F1- atoms to form AgF12 cuboctahedra that share corners with twelve equivalent AgF12 cuboctahedra, faces with six equivalent AgF12 cuboctahedra, faces with four equivalent CrF6 octahedra, and faces with four equivalent AgF6 octahedra. All Ag–F bond lengths are 3.04 Å. In the second Ag1+ site, Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.35 Å. F1- is bonded in a distorted linear geometry to one Cr3+ and five Ag1+ atoms.
DOI: 10.17188/1723483
title: Materials Data on MnZnN2 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: 10.17188/1723484
title: Materials Data on V5Si3B by Materials Project

description: V5BSi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six equivalent Si4- atoms to form distorted VSi6 octahedra that share corners with six equivalent VSi6 octahedra, corners with twelve equivalent VSi5B2 pentagonal bipyramids, edges with three equivalent VSi6 octahedra, faces with two equivalent VSi6 octahedra, and faces with six equivalent VSi5B2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. All V–Si bond lengths are 2.51 Å. In the second V3+ site, V3+ is bonded to two equivalent B3- and five equivalent Si4- atoms to form distorted VSi5B2 pentagonal bipyramids that share corners with eight equivalent VSi6 octahedra, corners with eight equivalent VSi5B2 pentagonal bipyramids, edges with two equivalent VSi5B2 pentagonal bipyramids, faces with four equivalent VSi6 octahedra, and faces with six equivalent VSi5B2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–56°. Both V–B bond lengths are 2.16 Å. There are three shorter (2.53 Å) and two longer (2.67 Å) V–Si bond lengths. B3- is bonded to six equivalent V3+ atoms to form face-sharing BV6 octahedra. Si4- is bonded in a 9-coordinate geometry to nine V3+ atoms.
DOI: 10.17188/1723485
title: Materials Data on Tm2GaRu by Materials Project

description: Tm2RuGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ga atoms. All Tm–Ru bond lengths are 2.98 Å. All Tm–Ga bond lengths are 2.98 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1723486
title: Materials Data on Dy3(In2Co)2 by Materials Project

description: Dy3(CoIn2)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Dy is bonded in a 2-coordinate geometry to three Co and eight In atoms. There are two shorter (2.81 Å) and one longer (3.14 Å) Dy–Co bond lengths. There are a spread of Dy–In bond distances ranging from 3.15–3.42 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent In atoms. All Co–In bond lengths are 2.69 Å. In the second Co site, Co is bonded in a 6-coordinate geometry to six equivalent Dy and three equivalent In atoms. All Co–In bond lengths are 3.00 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six equivalent Dy, three Co, and one In atom. The In–In bond length is 2.98 Å. In the second In site, In is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent In atoms.
DOI: 10.17188/1723487
title: Materials Data on Fe2O3 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: 10.17188/1723488
title: Materials Data on Li2CrSi4O11 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: 10.17188/1723489
title: Materials Data on Li3Ni2P5O16 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: 10.17188/1723490
title: Materials Data on LaNi5Sn by Materials Project

description: LaNi5Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to eighteen Ni and two Sn atoms. There are six shorter (2.86 Å) and twelve longer (3.22 Å) La–Ni bond lengths. Both La–Sn bond lengths are 3.23 Å. In the second La site, La is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (2.99 Å) and six longer (3.23 Å) La–Ni bond lengths. All La–Sn bond lengths are 3.35 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three La, seven Ni, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing NiLa3Ni7Sn2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.52 Å. Both Ni–Sn bond lengths are 2.73 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent La, three equivalent Ni, and four Sn atoms. There are one shorter (2.61 Å) and three longer (2.99 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. All Ni–Ni bond lengths are 2.86 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four La and ten Ni atoms. There are one shorter (2.61 Å) and three longer (2.99 Å) Sn–Ni bond lengths. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four La and ten Ni atoms. There are one shorter (3.23 Å) and three longer (3.35 Å) Sn–La bond lengths. All Sn–Ni bond lengths are 2.73 Å. In the third Sn site, Sn is bonded in a 1-coordinate geometry to four La and ten Ni atoms. All Sn–La bond lengths are 3.35 Å. All Sn–Ni bond lengths are 2.73 Å.
DOI: 10.17188/1723491
title: Materials Data on Be13W by Materials Project

description: Be13W crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are six inequivalent Be sites. In the first Be site, Be is bonded in a distorted single-bond geometry to two Be and one W atom. Both Be–Be bond lengths are 2.11 Å. The Be–W bond length is 2.19 Å. In the second Be site, Be is bonded in a 9-coordinate geometry to nine Be atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.46 Å. In the third Be site, Be is bonded in a 9-coordinate geometry to nine Be atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.46 Å. In the fourth Be site, Be is bonded in a cuboctahedral geometry to twelve Be atoms. All Be–Be bond lengths are 2.28 Å. In the fifth Be site, Be is bonded to four equivalent W atoms to form corner-sharing BeW4 tetrahedra. All Be–W bond lengths are 2.98 Å. In the sixth Be site, Be is bonded in a 9-coordinate geometry to nine Be atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.46 Å. W is bonded in a 6-coordinate geometry to eight Be atoms.
DOI: 10.17188/1723492
title: Materials Data on Sr2Nd2MnCuO8 by Materials Project

description: Sr2Nd2MnCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.77 Å. Nd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.24–2.74 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and two longer (2.35 Å) Mn–O bond lengths. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (2.01 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Nd3+, and one Mn4+ atom. In the second O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one Cu2+ atom to form distorted OSrNd4Cu octahedra that share corners with seventeen OSr4Mn2 octahedra, edges with four equivalent OSrNd4Cu octahedra, and faces with four equivalent ONd4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn4+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the fourth O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing ONd4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.
DOI: 10.17188/1723493
title: Materials Data on FeH9(NF)3 by Materials Project

description: FeH9(NF)3 is Hg_xSn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four FeH9(NF)3 clusters. Fe3+ is bonded in an octahedral geometry to three N3- and three F1- atoms. There are one shorter (2.15 Å) and two longer (2.16 Å) Fe–N bond lengths. There is two shorter (1.95 Å) and one longer (1.96 Å) Fe–F bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom.
DOI: 10.17188/1723496
title: Materials Data on Zn(GaS2)2 by Materials Project

description: ZnGa2S4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with eight GaS4 tetrahedra and edges with five ZnS6 octahedra. There are a spread of Zn–S bond distances ranging from 2.43–2.79 Å. In the second Zn2+ site, Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with six GaS4 tetrahedra and edges with six ZnS6 octahedra. There are a spread of Zn–S bond distances ranging from 2.43–2.61 Å. In the third Zn2+ site, Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with ten GaS4 tetrahedra and edges with three ZnS6 octahedra. There are a spread of Zn–S bond distances ranging from 2.52–2.62 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four ZnS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Ga–S bond distances ranging from 2.27–2.39 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three ZnS6 octahedra and corners with six GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Ga–S bond distances ranging from 2.22–2.34 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with five ZnS6 octahedra, corners with three GaS4 tetrahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ga–S bond distances ranging from 2.24–2.35 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Zn2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SZn3Ga tetrahedra. In the second S2- site, S2- is bonded to three Zn2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SZn3Ga tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Zn2+ and two equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the sixth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Ga3+ atoms.
DOI: 10.17188/1723497
title: Materials Data on NaYF4 by Materials Project

description: NaYF4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.44 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Y–F bond lengths are 2.31 Å. F1- is bonded to two equivalent Na1+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing FNa2Y2 tetrahedra.