cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739118
title: Materials Data on Ba4Ge20Pt3 by Materials Project

description: Ba4Pt3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.46 Å) and twelve longer (3.68 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Pt and eight equivalent Ge atoms. All Ba–Pt bond lengths are 3.85 Å. All Ba–Ge bond lengths are 3.63 Å. Pt is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of edge and corner-sharing PtBa4Ge4 tetrahedra. All Pt–Ge bond lengths are 2.46 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.52 Å) and three longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pt, and two equivalent Ge atoms.
DOI: 10.17188/1739119
title: Materials Data on Ca3Nd2Sb3O14 by Materials Project

description: Ca3Nd2Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Ca–O bond lengths are 2.32 Å. In the second Ca site, Ca is bonded to eight O atoms to form CaO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.63 Å. In the third Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.85 Å. Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.82 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–59°. There are two shorter (1.98 Å) and four longer (2.03 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Sb–O bond distances ranging from 1.96–2.04 Å. There are five inequivalent O sites. In the first O site, O is bonded to two Ca and two equivalent Nd atoms to form OCa2Nd2 tetrahedra that share corners with ten OCa2Nd2 tetrahedra and edges with three OCaNd2Sb tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to one Ca, one Nd, and two Sb atoms. In the third O site, O is bonded to two Ca, one Nd, and one Sb atom to form a mixture of distorted corner and edge-sharing OCa2NdSb tetrahedra. In the fourth O site, O is bonded to one Ca, two equivalent Nd, and one Sb atom to form a mixture of distorted corner and edge-sharing OCaNd2Sb tetrahedra. In the fifth O site, O is bonded in a 4-coordinate geometry to two Ca and two equivalent Sb atoms.
DOI: 10.17188/1739120
title: Materials Data on Sr2PtAu by Materials Project

description: Sr2PtAu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to three equivalent Pt and four equivalent Au atoms. There are one shorter (3.27 Å) and two longer (3.28 Å) Sr–Pt bond lengths. All Sr–Au bond lengths are 3.25 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to four equivalent Pt and three equivalent Au atoms. All Sr–Pt bond lengths are 3.25 Å. All Sr–Au bond lengths are 3.28 Å. Pt is bonded in a 9-coordinate geometry to seven Sr and two equivalent Au atoms. Both Pt–Au bond lengths are 2.87 Å. Au is bonded in a 9-coordinate geometry to seven Sr and two equivalent Pt atoms.
DOI: 10.17188/1739122
title: Materials Data on LiVFe(P2O7)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: 10.17188/1739123
title: Materials Data on ZnCu2Sn(SeS)2 by Materials Project

description: Cu2ZnSnS2Se2 is Clathrate-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with four equivalent CuSe2S2 tetrahedra, corners with four equivalent ZnSe2S2 tetrahedra, and corners with four equivalent SnSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.44 Å. Both Cu–S bond lengths are 2.30 Å. Zn2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form ZnSe2S2 tetrahedra that share corners with four equivalent SnSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. Both Zn–Se bond lengths are 2.48 Å. Both Zn–S bond lengths are 2.39 Å. Sn4+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form SnSe2S2 tetrahedra that share corners with four equivalent ZnSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. Both Sn–Se bond lengths are 2.59 Å. Both Sn–S bond lengths are 2.50 Å. Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight equivalent SZnCu2Sn tetrahedra. S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SZnCu2Sn tetrahedra and corners with eight equivalent SeZnCu2Sn tetrahedra.
DOI: 10.17188/1739124
title: Materials Data on Th(Ge3Pt)4 by Materials Project

description: ThPt4Ge12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Th is bonded to twelve equivalent Ge atoms to form ThGe12 cuboctahedra that share faces with eight equivalent PtGe6 octahedra. All Th–Ge bond lengths are 3.37 Å. Pt is bonded to six equivalent Ge atoms to form PtGe6 octahedra that share corners with six equivalent PtGe6 octahedra and faces with two equivalent ThGe12 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. All Pt–Ge bond lengths are 2.52 Å. Ge is bonded in a 2-coordinate geometry to one Th, two equivalent Pt, and two equivalent Ge atoms. There are one shorter (2.54 Å) and one longer (2.65 Å) Ge–Ge bond lengths.
DOI: 10.17188/1739125
title: Materials Data on Nd3Sn5Au6 by Materials Project

description: Nd3Au6Sn5 is beta Plutonium-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to eight Au and six Sn atoms. There are a spread of Nd–Au bond distances ranging from 3.43–3.74 Å. There are four shorter (3.47 Å) and two longer (3.51 Å) Nd–Sn bond lengths. In the second Nd site, Nd is bonded in a 10-coordinate geometry to seven Au and seven Sn atoms. There are a spread of Nd–Au bond distances ranging from 3.24–3.65 Å. There are a spread of Nd–Sn bond distances ranging from 3.36–3.71 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to four Nd, two equivalent Au, and four Sn atoms. Both Au–Au bond lengths are 3.04 Å. There are a spread of Au–Sn bond distances ranging from 2.77–2.89 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to four Nd, four equivalent Au, and four Sn atoms. There are two shorter (2.79 Å) and two longer (3.03 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 4-coordinate geometry to four Nd, one Au, and four Sn atoms. The Au–Au bond length is 2.92 Å. There are a spread of Au–Sn bond distances ranging from 2.68–2.91 Å. In the fourth Au site, Au is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Au, and six Sn atoms. There are four shorter (3.07 Å) and two longer (3.15 Å) Au–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Nd, five Au, and one Sn atom. The Sn–Sn bond length is 3.23 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to four Nd and five Au atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Nd, six Au, and two equivalent Sn atoms.
DOI: 10.17188/1739126
title: Materials Data on CsCdO3 by Materials Project

description: CsCdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent CdO6 octahedra. All Cs–O bond lengths are 3.21 Å. Cd is bonded to six equivalent O atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.27 Å. O is bonded to four equivalent Cs and two equivalent Cd atoms to form a mixture of distorted face, edge, and corner-sharing OCs4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1739127
title: Materials Data on Nb2(CN2)3 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: 10.17188/1739128
title: Materials Data on B3Pb6BrO10 by Materials Project

description: B3Pb6O10Br crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.43 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.32 Å) and one longer (2.35 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.38 Å) and two longer (2.39 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.30–2.86 Å. The Pb–Br bond length is 3.18 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.31–2.39 Å. The Pb–Br bond length is 3.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.
DOI: 10.17188/1739130
title: Materials Data on Rb2MgO2 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: 10.17188/1739131
title: Materials Data on ErFeGe2O7 by Materials Project

description: ErFeGe2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Er3+ is bonded to six O2- atoms to form distorted ErO6 pentagonal pyramids that share corners with two GeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one ErO6 pentagonal pyramid. There are a spread of Er–O bond distances ranging from 2.20–2.41 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four GeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent ErO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.16 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–2.36 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent ErO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent ErO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ge–O bond distances ranging from 1.77–1.81 Å. In the fourth Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–2.37 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Fe3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Fe3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Fe3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Fe3+, and one Ge4+ atom.
DOI: 10.17188/1739132
title: Materials Data on Er2Co3Cu by Materials Project

description: Er2Co3Cu is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to nine equivalent Co and three equivalent Cu atoms. There are six shorter (2.94 Å) and three longer (3.02 Å) Er–Co bond lengths. All Er–Cu bond lengths are 2.95 Å. Co is bonded to six equivalent Er, four equivalent Co, and two equivalent Cu atoms to form CoEr6Co4Cu2 cuboctahedra that share corners with four equivalent CuEr6Co6 cuboctahedra, corners with fourteen equivalent CoEr6Co4Cu2 cuboctahedra, edges with six equivalent CoEr6Co4Cu2 cuboctahedra, faces with six equivalent CuEr6Co6 cuboctahedra, and faces with twelve equivalent CoEr6Co4Cu2 cuboctahedra. All Co–Co bond lengths are 2.51 Å. Both Co–Cu bond lengths are 2.54 Å. Cu is bonded to six equivalent Er and six equivalent Co atoms to form CuEr6Co6 cuboctahedra that share corners with six equivalent CuEr6Co6 cuboctahedra, corners with twelve equivalent CoEr6Co4Cu2 cuboctahedra, edges with six equivalent CuEr6Co6 cuboctahedra, and faces with eighteen equivalent CoEr6Co4Cu2 cuboctahedra.
DOI: 10.17188/1739133
title: Materials Data on Li2VNiO4 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: 10.17188/1739134
title: Materials Data on Re(NCl3)2 by Materials Project

description: ReCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four hexachlororhenium molecules.
DOI: 10.17188/1739135
title: Materials Data on Y2CoRu3 by Materials Project

description: Y2Ru3Co is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to nine equivalent Ru and three equivalent Co atoms. There are six shorter (3.09 Å) and three longer (3.11 Å) Y–Ru bond lengths. All Y–Co bond lengths are 3.09 Å. Ru is bonded to six equivalent Y, four equivalent Ru, and two equivalent Co atoms to form RuY6Co2Ru4 cuboctahedra that share corners with four equivalent CoY6Ru6 cuboctahedra, corners with fourteen equivalent RuY6Co2Ru4 cuboctahedra, edges with six equivalent RuY6Co2Ru4 cuboctahedra, faces with six equivalent CoY6Ru6 cuboctahedra, and faces with twelve equivalent RuY6Co2Ru4 cuboctahedra. All Ru–Ru bond lengths are 2.64 Å. Both Ru–Co bond lengths are 2.64 Å. Co is bonded to six equivalent Y and six equivalent Ru atoms to form CoY6Ru6 cuboctahedra that share corners with six equivalent CoY6Ru6 cuboctahedra, corners with twelve equivalent RuY6Co2Ru4 cuboctahedra, edges with six equivalent CoY6Ru6 cuboctahedra, and faces with eighteen equivalent RuY6Co2Ru4 cuboctahedra.
DOI: 10.17188/1739137
title: Materials Data on SrCo2(AsO4)2 by Materials Project

description: SrCo2(AsO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.76–2.34 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.29–2.28 Å. In the second Co2+ site, Co2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.73–2.44 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.17–2.46 Å. In the second As5+ site, As5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of As–O bond distances ranging from 1.69–2.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and two As5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one As5+ atom.
DOI: 10.17188/1739138
title: Materials Data on Mn3Ni3Sn2 by Materials Project

description: Mn3Ni3Sn2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to three equivalent Mn, five Ni, and six Sn atoms. All Mn–Mn bond lengths are 2.64 Å. There are a spread of Mn–Ni bond distances ranging from 2.54–2.61 Å. There are three shorter (3.08 Å) and three longer (3.12 Å) Mn–Sn bond lengths. In the second Mn site, Mn is bonded in a 7-coordinate geometry to one Mn, seven Ni, and six Sn atoms. The Mn–Mn bond length is 2.70 Å. There are a spread of Mn–Ni bond distances ranging from 2.65–2.68 Å. There are three shorter (2.99 Å) and three longer (3.01 Å) Mn–Sn bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four Mn, six Ni, and four Sn atoms. There are three shorter (2.99 Å) and three longer (3.02 Å) Mn–Ni bond lengths. There are one shorter (2.67 Å) and three longer (2.69 Å) Mn–Sn bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Sn atoms. All Ni–Sn bond lengths are 2.60 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to seven Mn and four Sn atoms. There are one shorter (2.66 Å) and three longer (2.69 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a 8-coordinate geometry to seven Mn and four Sn atoms. There are three shorter (2.59 Å) and one longer (2.63 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to nine Mn and five Ni atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to seven Mn and seven Ni atoms.