cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204248
title: Materials Data on U3Te5 by Materials Project

description: U3Te5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent U+3.33+ sites. In the first U+3.33+ site, U+3.33+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.11–3.27 Å. In the second U+3.33+ site, U+3.33+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.03–3.49 Å. In the third U+3.33+ site, U+3.33+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.07–3.29 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to five U+3.33+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five U+3.33+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five U+3.33+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five U+3.33+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to four U+3.33+ atoms.
DOI: 10.17188/1204249
title: Materials Data on Nd4PdO7 by Materials Project

description: Nd4PdO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.65 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.96 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.77 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.98 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.09 Å) Pd–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Pd2+ atoms. In the second O2- site, O2- is bonded to four Nd3+ and one Pd2+ atom to form distorted ONd4Pd square pyramids that share a cornercorner with one ONd4Pd square pyramid, corners with six ONd4 tetrahedra, an edgeedge with one ONd4Pd square pyramid, edges with two equivalent ONd4 tetrahedra, and edges with two equivalent ONd4Pd trigonal bipyramids. In the third O2- site, O2- is bonded to four Nd3+ and one Pd2+ atom to form distorted ONd4Pd trigonal bipyramids that share corners with eight ONd4 tetrahedra, a cornercorner with one ONd4Pd trigonal bipyramid, edges with two equivalent ONd4Pd square pyramids, and edges with two ONd4 tetrahedra. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with four ONd4 tetrahedra, corners with two equivalent ONd4Pd trigonal bipyramids, edges with two equivalent ONd4Pd square pyramids, edges with two ONd4 tetrahedra, and an edgeedge with one ONd4Pd trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to five Nd3+ atoms. In the sixth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with three equivalent ONd4Pd square pyramids, corners with four ONd4 tetrahedra, corners with two equivalent ONd4Pd trigonal bipyramids, edges with three ONd4 tetrahedra, and an edgeedge with one ONd4Pd trigonal bipyramid. In the seventh O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with three equivalent ONd4Pd square pyramids, corners with four ONd4 tetrahedra, corners with four equivalent ONd4Pd trigonal bipyramids, and edges with three ONd4 tetrahedra.
DOI: 10.17188/1204250
title: Materials Data on CaNb2O4 by Materials Project

description: CaNb2O4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with nine NbO6 pentagonal pyramids, edges with two equivalent CaO6 pentagonal pyramids, edges with three NbO6 pentagonal pyramids, and a faceface with one NbO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.29–2.46 Å. There are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with four equivalent CaO6 pentagonal pyramids, edges with two equivalent CaO6 pentagonal pyramids, and edges with six NbO6 pentagonal pyramids. There are a spread of Nb–O bond distances ranging from 2.14–2.19 Å. In the second Nb3+ site, Nb3+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with five equivalent CaO6 pentagonal pyramids, an edgeedge with one CaO6 pentagonal pyramid, edges with six NbO6 pentagonal pyramids, and a faceface with one CaO6 pentagonal pyramid. There are a spread of Nb–O bond distances ranging from 2.13–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Nb3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Nb3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three Nb3+ atoms to form a mixture of edge, face, and corner-sharing OCa2Nb3 trigonal bipyramids.
DOI: 10.17188/1204251
title: Materials Data on Ba2PdF6 by Materials Project

description: Ba2PdF6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–2.74 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.01 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Pd2+ atom.
DOI: 10.17188/1204252
title: Materials Data on Ho(AlCl4)3 by Materials Project

description: Ho(AlCl4)3 crystallizes in the trigonal P3_112 space group. The structure is one-dimensional and consists of one Ho(AlCl4)3 ribbon oriented in the (0, 0, 1) direction. Ho3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ho–Cl bond distances ranging from 2.72–2.92 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) Al–Cl bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.10–2.24 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Ho3+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Ho3+ and one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Ho3+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ho3+ and one Al3+ atom.
DOI: 10.17188/1204253
title: Materials Data on GdBrO by Materials Project

description: GdOBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one GdOBr sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Gd–O bond lengths are 2.28 Å. All Gd–Br bond lengths are 3.22 Å. O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms.
DOI: 10.17188/1204254
title: Materials Data on TlBrO3 by Materials Project

description: TlO3Br is Potassium chlorate-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.95 Å) and six longer (3.23 Å) Tl–O bond lengths. O2- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one Br5+ atom. The O–Br bond length is 1.69 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms.
DOI: 10.17188/1204255
title: Materials Data on KBiO3 by Materials Project

description: KBiO3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.75 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.75 Å) and three longer (3.06 Å) K–O bond lengths. Bi5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded to two K1+ and two equivalent Bi5+ atoms to form a mixture of distorted corner and edge-sharing OK2Bi2 tetrahedra.
DOI: 10.17188/1204256
title: Materials Data on Pr2Te4O11 by Materials Project

description: Pr2Te4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.70 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.43 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.72 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Te4+ atoms.
DOI: 10.17188/1204257
title: Materials Data on Sc(NiGe)6 by Materials Project

description: Sc(NiGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to twelve equivalent Ni and eight Ge atoms to form distorted corner-sharing ScNi12Ge8 hexagonal bipyramids. All Sc–Ni bond lengths are 3.23 Å. There are two shorter (2.68 Å) and six longer (2.94 Å) Sc–Ge bond lengths. In the second Sc site, Sc is bonded to twelve Ni and eight Ge atoms to form a mixture of distorted face and corner-sharing ScNi12Ge8 hexagonal bipyramids. There are four shorter (3.21 Å) and eight longer (3.22 Å) Sc–Ni bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.66–2.95 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two Sc, four Ni, and six Ge atoms. All Ni–Ni bond lengths are 2.55 Å. There are a spread of Ni–Ge bond distances ranging from 2.44–2.66 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Sc, four Ni, and six Ge atoms. Both Ni–Ni bond lengths are 2.55 Å. There are a spread of Ni–Ge bond distances ranging from 2.44–2.65 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Sc and six Ni atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Ni atoms. In the third Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Sc and six equivalent Ni atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.47 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six Ni, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to one Sc and six Ni atoms.
DOI: 10.17188/1204258
title: Materials Data on SiH by Materials Project

description: SiH is Cubane-like structured and crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two silylidyne molecules. Si is bonded in a single-bond geometry to one H atom. The Si–H bond length is 1.50 Å. H is bonded in a single-bond geometry to one Si atom.
DOI: 10.17188/1204259
title: Materials Data on Cr3GeC by Materials Project

description: GeCCr3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted L-shaped geometry to three equivalent Ge and two equivalent C atoms. All Cr–Ge bond lengths are 2.54 Å. Both Cr–C bond lengths are 1.96 Å. In the second Cr site, Cr is bonded in a distorted bent 150 degrees geometry to two equivalent Ge and two equivalent C atoms. Both Cr–Ge bond lengths are 2.58 Å. Both Cr–C bond lengths are 1.94 Å. Ge is bonded in a 8-coordinate geometry to eight Cr atoms. C is bonded to six Cr atoms to form a mixture of corner and edge-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 19°.
DOI: 10.17188/1204260
title: Materials Data on Cs2PdI6 by Materials Project

description: Cs2PdI6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent I1- atoms. All Cs–I bond lengths are 4.06 Å. Pd4+ is bonded in an octahedral geometry to six I1- atoms. There are four shorter (2.66 Å) and two longer (3.23 Å) Pd–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Pd4+ atom. In the second I1- site, I1- is bonded in a distorted linear geometry to one Pd4+ and one I1- atom. The I–I bond length is 2.88 Å.
DOI: 10.17188/1204262
title: Materials Data on Hf27P16 by Materials Project

description: Hf27P16 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are nine inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Hf–P bond distances ranging from 2.69–3.13 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six P atoms. There are two shorter (2.74 Å) and four longer (2.79 Å) Hf–P bond lengths. In the third Hf site, Hf is bonded to six P atoms to form a mixture of distorted corner, edge, and face-sharing HfP6 pentagonal pyramids. There are two shorter (2.67 Å) and four longer (2.75 Å) Hf–P bond lengths. In the fourth Hf site, Hf is bonded to six P atoms to form distorted HfP6 pentagonal pyramids that share corners with four equivalent HfP6 pentagonal pyramids, corners with four equivalent HfP5 trigonal bipyramids, edges with four HfP6 pentagonal pyramids, edges with two equivalent HfP5 trigonal bipyramids, and faces with three equivalent HfP6 pentagonal pyramids. There are two shorter (2.67 Å) and four longer (2.74 Å) Hf–P bond lengths. In the fifth Hf site, Hf is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.58 Å) and two longer (2.88 Å) Hf–P bond lengths. In the sixth Hf site, Hf is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.71 Å) and one longer (3.07 Å) Hf–P bond lengths. In the seventh Hf site, Hf is bonded to five P atoms to form distorted HfP5 trigonal bipyramids that share corners with two equivalent HfP6 pentagonal pyramids, corners with two equivalent HfP5 trigonal bipyramids, an edgeedge with one HfP6 pentagonal pyramid, edges with two equivalent HfP5 trigonal bipyramids, and a faceface with one HfP5 trigonal bipyramid. There are a spread of Hf–P bond distances ranging from 2.59–2.69 Å. In the eighth Hf site, Hf is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Hf–P bond distances ranging from 2.61–2.82 Å. In the ninth Hf site, Hf is bonded in a square co-planar geometry to four P atoms. There are a spread of Hf–P bond distances ranging from 2.66–2.79 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to eight Hf atoms. In the second P site, P is bonded to seven Hf atoms to form a mixture of distorted corner and edge-sharing PHf7 pentagonal bipyramids. In the third P site, P is bonded in a 8-coordinate geometry to eight Hf atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Hf atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Hf atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1204263
title: Materials Data on Ca4GeN4 by Materials Project

description: Ca4GeN4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with three equivalent CaN5 square pyramids, corners with three equivalent GeN4 tetrahedra, corners with six CaN5 trigonal bipyramids, an edgeedge with one GeN4 tetrahedra, edges with four CaN5 trigonal bipyramids, and a faceface with one CaN5 square pyramid. There are a spread of Ca–N bond distances ranging from 2.42–2.67 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with three equivalent CaN5 square pyramids, corners with three equivalent GeN4 tetrahedra, corners with seven CaN5 trigonal bipyramids, an edgeedge with one CaN5 square pyramid, an edgeedge with one GeN4 tetrahedra, and edges with four CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.34–2.62 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 square pyramids that share corners with two equivalent CaN5 square pyramids, a cornercorner with one GeN4 tetrahedra, corners with nine CaN5 trigonal bipyramids, edges with two equivalent GeN4 tetrahedra, edges with three CaN5 trigonal bipyramids, and a faceface with one CaN5 trigonal bipyramid. There are a spread of Ca–N bond distances ranging from 2.41–2.77 Å. In the fourth Ca2+ site, Ca2+ is bonded to five N3- atoms to form CaN5 trigonal bipyramids that share corners with three equivalent CaN5 square pyramids, a cornercorner with one GeN4 tetrahedra, corners with five CaN5 trigonal bipyramids, edges with two equivalent CaN5 square pyramids, edges with two equivalent GeN4 tetrahedra, and edges with four CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.53 Å. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share a cornercorner with one CaN5 square pyramid, corners with seven CaN5 trigonal bipyramids, edges with two equivalent CaN5 square pyramids, and edges with four CaN5 trigonal bipyramids. There are a spread of Ge–N bond distances ranging from 1.90–1.97 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing NCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 16–57°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Ge4+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Ge4+ atom. In the fourth N3- site, N3- is bonded to five Ca2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing NCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 16–66°.
DOI: 10.17188/1204264
title: Materials Data on Ca2GeN2 by Materials Project

description: Ca2GeN2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.61 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.59 Å. Ge2+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.90 Å) Ge–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Ge2+ atom to form a mixture of distorted edge and corner-sharing NCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the second N3- site, N3- is bonded to five Ca2+ and one Ge2+ atom to form a mixture of edge and corner-sharing NCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 7–60°.