cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732387
title: Materials Data on Al21Pt5 by Materials Project

description: Al21Pt5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to eleven Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–3.14 Å. In the second Pt site, Pt is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Pt–Al bond distances ranging from 2.64–2.97 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to thirteen Al atoms. There are a spread of Pt–Al bond distances ranging from 2.62–3.16 Å. In the fourth Pt site, Pt is bonded in a 8-coordinate geometry to thirteen Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–3.14 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to four Pt and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.81 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to three Pt and four Al atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pt and nine Al atoms. There are three shorter (2.81 Å) and three longer (2.98 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two Pt and three Al atoms. There are one shorter (2.84 Å) and one longer (3.02 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a trigonal non-coplanar geometry to three equivalent Pt and three equivalent Al atoms. In the sixth Al site, Al is bonded in a 2-coordinate geometry to three Pt and ten Al atoms. There are two shorter (2.71 Å) and four longer (2.98 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pt and nine Al atoms. There are three shorter (2.79 Å) and three longer (2.82 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a trigonal planar geometry to three equivalent Pt and three equivalent Al atoms. In the ninth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pt and three equivalent Al atoms. In the tenth Al site, Al is bonded in a 1-coordinate geometry to two Pt and five Al atoms. The Al–Al bond length is 2.77 Å. In the eleventh Al site, Al is bonded in a 3-coordinate geometry to four Pt and three equivalent Al atoms. In the twelfth Al site, Al is bonded in a 9-coordinate geometry to three Pt and six Al atoms.
DOI: 10.17188/1732388
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ce4+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.75–2.90 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1732389
title: Materials Data on Sb2H42C15(BrN)9 by Materials Project

description: (C5H14N3)3Sb2Br9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six schembl668226 molecules and two Sb2Br9 clusters. In each Sb2Br9 cluster, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Br1- atoms to form face-sharing SbBr6 octahedra. There are a spread of Sb–Br bond distances ranging from 2.64–3.13 Å. In the second Sb3+ site, Sb3+ is bonded to six Br1- atoms to form face-sharing SbBr6 octahedra. There are a spread of Sb–Br bond distances ranging from 2.70–3.04 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Sb3+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Sb3+ atoms. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to two Sb3+ atoms. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1732390
title: Materials Data on UF by Materials Project

description: U1F is Tungsten Carbide-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to six equivalent F atoms. All U–F bond lengths are 2.67 Å. F is bonded in a 6-coordinate geometry to six equivalent U atoms.
DOI: 10.17188/1732391
title: Materials Data on KY(NbCl3)6 by Materials Project

description: KY(NbCl3)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with three equivalent YCl6 octahedra, corners with six NbCl5 square pyramids, edges with three equivalent NbCl5 square pyramids, and faces with three equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–Cl bond distances ranging from 3.53–3.62 Å. Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with three equivalent KCl12 cuboctahedra and corners with six NbCl5 square pyramids. There are three shorter (2.66 Å) and three longer (2.71 Å) Y–Cl bond lengths. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one YCl6 octahedra, corners with four NbCl5 square pyramids, and a faceface with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.72 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one YCl6 octahedra, corners with four NbCl5 square pyramids, and an edgeedge with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Cl bond distances ranging from 2.47–2.71 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Nb+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+, one Y3+, and one Nb+2.33+ atom.
DOI: 10.17188/1732392
title: Materials Data on Bi2Te2S by Materials Project

description: Bi2Te2S crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Bi3+ is bonded in a distorted single-bond geometry to five equivalent Te2- and one S2- atom. There are a spread of Bi–Te bond distances ranging from 3.11–3.45 Å. The Bi–S bond length is 2.54 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent Bi3+ atoms. S2- is bonded in a linear geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1732393
title: Materials Data on Cs2Mg(MoO6)2 by Materials Project

description: Cs2Mg(MoO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.58 Å. Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.11 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Cs, one Mg, and one Mo atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Cs and one Mo atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Mg, and one Mo atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cs and one Mg atom.
DOI: 10.17188/1732394
title: Materials Data on TlSbPbS3 by Materials Project

description: TlPbSbS3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one TlPbSbS3 sheet oriented in the (0, 0, 1) direction. Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.06–3.61 Å. Pb2+ is bonded to five S2- atoms to form PbS5 square pyramids that share corners with four equivalent PbS5 square pyramids, edges with four equivalent SbS6 octahedra, and edges with four equivalent PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.80–3.06 Å. Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with four equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with four equivalent PbS5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Sb–S bond distances ranging from 2.45–3.20 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Tl1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Tl1+, one Pb2+, and four equivalent Sb3+ atoms. In the third S2- site, S2- is bonded to four equivalent Pb2+ and one Sb3+ atom to form a mixture of edge and corner-sharing SSbPb4 square pyramids.
DOI: 10.17188/1732395
title: Materials Data on K2LaTa6(Br5O)3 by Materials Project

description: K2LaTa6(OBr5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of K–Br bond distances ranging from 3.65–3.85 Å. La is bonded in a distorted trigonal planar geometry to three equivalent O and six equivalent Br atoms. All La–O bond lengths are 2.54 Å. All La–Br bond lengths are 3.32 Å. Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.78 Å. O is bonded in a 3-coordinate geometry to one La and two equivalent Ta atoms. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent K, one La, and one Ta atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one K and two equivalent Ta atoms.
DOI: 10.17188/1732396
title: Materials Data on Li8MnFe7(BO3)8 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: 10.17188/1732397
title: Materials Data on Fe6O5F7 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: 10.17188/1732400
title: Materials Data on K2Zn(SeO5)2 by Materials Project

description: K2Zn(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.79–3.14 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are two shorter (1.94 Å) and four longer (2.11 Å) Zn–O bond lengths. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Se atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one Se atom. In the fourth O site, O is bonded to two equivalent K, one Zn, and one Se atom to form a mixture of distorted edge and corner-sharing OK2ZnSe tetrahedra. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one Zn atom.
DOI: 10.17188/1732401
title: Materials Data on DyMoC2 by Materials Project

description: DyMoC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to seven C4- atoms to form distorted DyC7 pentagonal bipyramids that share corners with four equivalent DyC7 pentagonal bipyramids, corners with three equivalent MoC5 trigonal bipyramids, edges with four equivalent DyC7 pentagonal bipyramids, edges with seven equivalent MoC5 trigonal bipyramids, and faces with two equivalent DyC7 pentagonal bipyramids. There are a spread of Dy–C bond distances ranging from 2.45–2.61 Å. Mo5+ is bonded to five C4- atoms to form MoC5 trigonal bipyramids that share corners with three equivalent DyC7 pentagonal bipyramids, corners with four equivalent MoC5 trigonal bipyramids, edges with seven equivalent DyC7 pentagonal bipyramids, and edges with two equivalent MoC5 trigonal bipyramids. There are a spread of Mo–C bond distances ranging from 2.04–2.27 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Dy3+ and two equivalent Mo5+ atoms to form a mixture of edge, face, and corner-sharing CDy4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 11–60°. In the second C4- site, C4- is bonded to three equivalent Dy3+ and three equivalent Mo5+ atoms to form a mixture of edge, face, and corner-sharing CDy3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 11–60°.
DOI: 10.17188/1732402
title: Materials Data on Cs3PrF6 by Materials Project

description: Cs3PrF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent PrF6 octahedra. All Cs–F bond lengths are 3.66 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent PrF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.85 Å. Pr3+ is bonded to six equivalent F1- atoms to form PrF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–F bond lengths are 2.31 Å. F1- is bonded in a distorted linear geometry to five Cs1+ and one Pr3+ atom.
DOI: 10.17188/1732403
title: Materials Data on Tb6Ta4Al43 by Materials Project

description: Tb6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, one Ta, and fifteen Al atoms. The Tb–Tb bond length is 3.48 Å. The Tb–Ta bond length is 3.50 Å. There are a spread of Tb–Al bond distances ranging from 3.07–3.49 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share edges with six equivalent AlTa2Al10 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 12-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.75 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tb, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.04 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.10 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, one Ta, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ta and ten Al atoms to form distorted AlTa2Al10 cuboctahedra that share corners with four equivalent AlTb3Al9 cuboctahedra, edges with two equivalent TaAl12 cuboctahedra, and faces with two equivalent AlTa2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Tb and nine Al atoms to form AlTb3Al9 cuboctahedra that share corners with six AlTa2Al10 cuboctahedra and faces with two equivalent AlTb3Al9 cuboctahedra.
DOI: 10.17188/1732404
title: Materials Data on CsCrI2 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: 10.17188/1732405
title: Materials Data on PrCu2 by Materials Project

description: PrCu2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve equivalent Cu atoms. There are a spread of Pr–Cu bond distances ranging from 3.03–3.22 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.87 Å.
DOI: 10.17188/1732407
title: Materials Data on ZrTaCr4 by Materials Project

description: ZrTaCr4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Ta and twelve equivalent Cr atoms. All Zr–Ta bond lengths are 3.05 Å. All Zr–Cr bond lengths are 2.92 Å. Ta is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Cr atoms. All Ta–Cr bond lengths are 2.92 Å. Cr is bonded to three equivalent Zr, three equivalent Ta, and six equivalent Cr atoms to form a mixture of corner, edge, and face-sharing CrZr3Ta3Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.49 Å.
DOI: 10.17188/1732408
title: Materials Data on LaThN2 by Materials Project

description: ThLaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th4+ is bonded to six equivalent N3- atoms to form ThN6 octahedra that share corners with six equivalent LaN6 octahedra, edges with six equivalent ThN6 octahedra, and edges with six equivalent LaN6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Th–N bond lengths are 2.54 Å. La2+ is bonded to six equivalent N3- atoms to form LaN6 octahedra that share corners with six equivalent ThN6 octahedra, edges with six equivalent ThN6 octahedra, and edges with six equivalent LaN6 octahedra. The corner-sharing octahedral tilt angles are 5°. All La–N bond lengths are 2.71 Å. N3- is bonded to three equivalent Th4+ and three equivalent La2+ atoms to form a mixture of edge and corner-sharing NLa3Th3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1732409
title: Materials Data on Na2TiAgF6 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: 10.17188/1732410
title: Materials Data on Gd2SeOF2 by Materials Project

description: Gd2SeOF2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four equivalent Se2-, three equivalent O2-, and one F1- atom. There are two shorter (3.06 Å) and two longer (3.10 Å) Gd–Se bond lengths. There are one shorter (2.29 Å) and two longer (2.32 Å) Gd–O bond lengths. The Gd–F bond length is 2.45 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to two equivalent Se2-, one O2-, and six F1- atoms. Both Gd–Se bond lengths are 3.10 Å. The Gd–O bond length is 2.31 Å. There are a spread of Gd–F bond distances ranging from 2.40–2.46 Å. Se2- is bonded in a 6-coordinate geometry to six Gd3+ atoms. O2- is bonded to four Gd3+ atoms to form distorted OGd4 tetrahedra that share corners with two equivalent OGd4 tetrahedra, corners with two equivalent FGd4 tetrahedra, edges with two equivalent OGd4 tetrahedra, and edges with two equivalent FGd4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Gd3+ atoms. In the second F1- site, F1- is bonded to four Gd3+ atoms to form distorted FGd4 tetrahedra that share corners with two equivalent OGd4 tetrahedra, corners with six equivalent FGd4 tetrahedra, and edges with two equivalent OGd4 tetrahedra.