cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282920
title: Materials Data on KBF4 by Materials Project

description: KBF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.17 Å. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three equivalent K1+ and one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one B3+ atom.
DOI: 10.17188/1282921
title: Materials Data on H8(NO2)3 by Materials Project

description: (NH4)4(NO3)2(O2)3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two ammonium molecules, one peroxynitrous acid molecule, and one trioxidane molecule.
DOI: 10.17188/1282922
title: Materials Data on V3NiS6 by Materials Project

description: V3NiS6 is Corundum-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent NiS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All V–S bond lengths are 2.36 Å. In the second V+3.33+ site, V+3.33+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with three equivalent NiS6 octahedra, edges with six VS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.34 Å) and three longer (2.41 Å) V–S bond lengths. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve VS6 octahedra and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. All Ni–S bond lengths are 2.35 Å. S2- is bonded in a rectangular see-saw-like geometry to three V+3.33+ and one Ni2+ atom.
DOI: 10.17188/1282923
title: Materials Data on Gd2CuO4 by Materials Project

description: Gd2CuO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.87 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Gd3+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1282924
title: Materials Data on Ce2PbSe4 by Materials Project

description: Ce2PbSe4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent Se2- atoms to form distorted CeSe8 hexagonal bipyramids that share corners with four equivalent CeSe8 hexagonal bipyramids, corners with four equivalent PbSe8 hexagonal bipyramids, edges with four equivalent CeSe8 hexagonal bipyramids, faces with four equivalent CeSe8 hexagonal bipyramids, and faces with four equivalent PbSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 3.00–3.24 Å. Pb2+ is bonded to eight equivalent Se2- atoms to form distorted PbSe8 hexagonal bipyramids that share corners with eight equivalent CeSe8 hexagonal bipyramids, edges with four equivalent PbSe8 hexagonal bipyramids, and faces with eight equivalent CeSe8 hexagonal bipyramids. There are four shorter (3.11 Å) and four longer (3.27 Å) Pb–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent Ce3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1282925
title: Materials Data on Cr2CoSe4 by Materials Project

description: CoCr2Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cr3+ is bonded in a 6-coordinate geometry to one Co2+ and five Se2- atoms. The Cr–Co bond length is 1.91 Å. There are a spread of Cr–Se bond distances ranging from 2.24–3.27 Å. Co2+ is bonded in a square co-planar geometry to two equivalent Cr3+ and two equivalent Se2- atoms. Both Co–Se bond lengths are 2.19 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cr3+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Cr3+ atoms.
DOI: 10.17188/1282926
title: Materials Data on Na2ThF6 by Materials Project

description: Na2ThF6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.47–2.53 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.46–2.55 Å. Th4+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.27–2.45 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two equivalent Th4+ atoms to form a mixture of edge and corner-sharing FNa2Th2 tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one Th4+ atom to form a mixture of edge and corner-sharing FNa3Th tetrahedra. In the third F1- site, F1- is bonded to three Na1+ and one Th4+ atom to form a mixture of edge and corner-sharing FNa3Th tetrahedra.
DOI: 10.17188/1282928
title: Materials Data on Ce3Nd2O9 by Materials Project

description: Nd2Ce3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.25–2.53 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.25–2.52 Å. There are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.48 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.44 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.48 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Nd2 tetrahedra. In the second O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Nd2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Nd2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Nd2 tetrahedra. In the sixth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with fourteen ONd4 tetrahedra and edges with five OCe2Nd2 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the ninth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Nd2 tetrahedra.
DOI: 10.17188/1282929
title: Materials Data on Ce2USe4 by Materials Project

description: UCe2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. U is bonded to eight equivalent Se atoms to form distorted USe8 hexagonal bipyramids that share corners with eight equivalent CeSe8 hexagonal bipyramids, edges with four equivalent USe8 hexagonal bipyramids, and faces with eight equivalent CeSe8 hexagonal bipyramids. There are four shorter (2.98 Å) and four longer (3.11 Å) U–Se bond lengths. Ce is bonded to eight equivalent Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with four equivalent USe8 hexagonal bipyramids, corners with four equivalent CeSe8 hexagonal bipyramids, edges with four equivalent CeSe8 hexagonal bipyramids, faces with four equivalent USe8 hexagonal bipyramids, and faces with four equivalent CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 3.00–3.17 Å. Se is bonded to two equivalent U and four equivalent Ce atoms to form a mixture of distorted edge, face, and corner-sharing SeCe4U2 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.
DOI: 10.17188/1282932
title: Materials Data on Na2SnS by Materials Project

description: Na2SnS crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.77 Å) and one longer (2.83 Å) Na–S bond lengths. In the second Na site, Na is bonded in a 2-coordinate geometry to four Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.31–3.76 Å. In the third Na site, Na is bonded in a distorted linear geometry to two equivalent Sn atoms. Both Na–Sn bond lengths are 3.67 Å. In the fourth Na site, Na is bonded in a single-bond geometry to one Sn and one S atom. The Na–Sn bond length is 3.76 Å. The Na–S bond length is 2.75 Å. In the fifth Na site, Na is bonded in a square co-planar geometry to four S atoms. There are two shorter (2.79 Å) and two longer (2.80 Å) Na–S bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to one Na and four S atoms to form distorted edge-sharing SnNaS4 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.70–2.89 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five Na and two S atoms. There are one shorter (2.70 Å) and one longer (2.72 Å) Sn–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to three Na and three Sn atoms to form a mixture of edge and corner-sharing SNa3Sn3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second S site, S is bonded to three Na and three Sn atoms to form a mixture of edge and corner-sharing SNa3Sn3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.
DOI: 10.17188/1282933
title: Materials Data on Fe2CoSe4 by Materials Project

description: Fe2CoSe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.32–2.79 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.32–2.81 Å. Co2+ is bonded to six Se2- atoms to form distorted corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 13–31°. There are a spread of Co–Se bond distances ranging from 2.37–2.72 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Co2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Co2+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom.
DOI: 10.17188/1282934
title: Materials Data on Na3Pr5Cl18 by Materials Project

description: Na3Pr5Cl18 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (3.02 Å) and three longer (3.13 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.76 Å) and three longer (3.18 Å) Na–Cl bond lengths. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.90–3.00 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.93 Å) and three longer (2.99 Å) Pr–Cl bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.94–2.97 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Pr2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Pr3+ atoms.
DOI: 10.17188/1282935
title: Materials Data on NaTi2(PO4)3 by Materials Project

description: NaTi2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.48 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.99 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1282936
title: Materials Data on RbClO4 by Materials Project

description: RbClO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.28 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 3.10–3.28 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one Cl atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to three Rb and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a distorted single-bond geometry to three Rb and one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to three Rb and one Cl atom. The O–Cl bond length is 1.47 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to three Rb and one Cl atom. The O–Cl bond length is 1.47 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to three Rb and one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to three Rb and one Cl atom. The O–Cl bond length is 1.47 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to three Rb and one Cl atom. The O–Cl bond length is 1.47 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1282937
title: Materials Data on Tm2CuO4 by Materials Project

description: Tm2CuO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.25–2.58 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (2.04 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Tm3+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Tm3+ and one Cu2+ atom.
DOI: 10.17188/1282939
title: Materials Data on NdZr9O20 by Materials Project

description: NdZr9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight O atoms. There are two shorter (2.38 Å) and six longer (2.39 Å) Nd–O bond lengths. There are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.26 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.27 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.27 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.28 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.28 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to one Nd and three Zr atoms to form a mixture of edge and corner-sharing ONdZr3 tetrahedra. In the fourth O site, O is bonded to one Nd and three Zr atoms to form a mixture of edge and corner-sharing ONdZr3 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to one Nd and three Zr atoms to form a mixture of edge and corner-sharing ONdZr3 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one Nd and three Zr atoms to form a mixture of edge and corner-sharing ONdZr3 tetrahedra.
DOI: 10.17188/1282943
title: Materials Data on InAgS2 by Materials Project

description: AgInS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ag1+ is bonded to five S2- atoms to form AgS5 trigonal bipyramids that share corners with eight equivalent AgS5 trigonal bipyramids and edges with six equivalent InS5 trigonal bipyramids. There are a spread of Ag–S bond distances ranging from 2.63–2.71 Å. In3+ is bonded to five S2- atoms to form InS5 trigonal bipyramids that share corners with eight equivalent InS5 trigonal bipyramids and edges with six equivalent AgS5 trigonal bipyramids. There are a spread of In–S bond distances ranging from 2.63–2.73 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and two equivalent In3+ atoms to form SIn2Ag3 trigonal bipyramids that share corners with eight equivalent SIn2Ag3 trigonal bipyramids and edges with six equivalent SIn3Ag2 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent In3+ atoms to form SIn3Ag2 trigonal bipyramids that share corners with eight equivalent SIn3Ag2 trigonal bipyramids and edges with six equivalent SIn2Ag3 trigonal bipyramids.
DOI: 10.17188/1282944
title: Materials Data on Li2CuGe by Materials Project

description: Li2CuGe crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four equivalent Cu and four equivalent Ge atoms. There are a spread of Li–Cu bond distances ranging from 2.55–2.62 Å. There are a spread of Li–Ge bond distances ranging from 2.84–2.92 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four equivalent Cu and four equivalent Ge atoms. There are a spread of Li–Cu bond distances ranging from 2.83–2.92 Å. There are a spread of Li–Ge bond distances ranging from 2.54–2.64 Å. Cu is bonded in a 12-coordinate geometry to eight Li and four equivalent Ge atoms. There are two shorter (2.56 Å) and two longer (2.60 Å) Cu–Ge bond lengths. Ge is bonded in a 12-coordinate geometry to eight Li and four equivalent Cu atoms.