cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662414
title: Materials Data on Na2Hf(SO5)3 by Materials Project

description: Na2Hf(SO5)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.91 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with five SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.62 Å. Hf is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Hf–O bond distances ranging from 2.10–2.22 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Hf, and one S atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Hf, and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Hf, and one S atom. In the sixth O site, O is bonded in a water-like geometry to one Hf and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Na and one S atom. In the eighth O site, O is bonded in a water-like geometry to one Na and one S atom. In the ninth O site, O is bonded in a linear geometry to one Hf and one S atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the twelfth O site, O is bonded in a distorted L-shaped geometry to one Na and one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Hf atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Hf atom. In the fifteenth O site, O is bonded in a water-like geometry to two Na atoms.
DOI: 10.17188/1662417
title: Materials Data on Hf6Al16Pt7 by Materials Project

description: Hf6Pt7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Hf, four equivalent Pt, and eight Al atoms. All Hf–Hf bond lengths are 3.18 Å. All Hf–Pt bond lengths are 3.22 Å. There are four shorter (2.90 Å) and four longer (3.24 Å) Hf–Al bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Hf and eight Al atoms to form distorted PtHf4Al8 cuboctahedra that share corners with four equivalent PtHf4Al8 cuboctahedra, corners with eight equivalent AlHf3Pt4 tetrahedra, edges with four equivalent AlHf3Pt4 tetrahedra, and faces with eight equivalent PtHf4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Pt–Al bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pt–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf and three equivalent Pt atoms. In the second Al site, Al is bonded to three equivalent Hf and four Pt atoms to form distorted AlHf3Pt4 tetrahedra that share corners with six equivalent PtHf4Al8 cuboctahedra, corners with seven equivalent AlHf3Pt4 tetrahedra, edges with three equivalent PtHf4Al8 cuboctahedra, edges with three equivalent AlHf3Pt4 tetrahedra, and faces with three equivalent AlHf3Pt4 tetrahedra.
DOI: 10.17188/1662418
title: Materials Data on CoBr2(N3O)2 by Materials Project

description: CoN5Br2NO2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four nitrous acid molecules and two CoN5Br2 ribbons oriented in the (0, 0, 1) direction. In each CoN5Br2 ribbon, Co4+ is bonded in a trigonal bipyramidal geometry to five N+1.67- atoms. There are a spread of Co–N bond distances ranging from 1.56–1.98 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a single-bond geometry to one Co4+ atom. In the second N+1.67- site, N+1.67- is bonded in a 1-coordinate geometry to one Co4+ and one Br5+ atom. The N–Br bond length is 1.83 Å. In the third N+1.67- site, N+1.67- is bonded in a 1-coordinate geometry to one Co4+ and one Br5+ atom. The N–Br bond length is 1.82 Å. Br5+ is bonded in a water-like geometry to two N+1.67- atoms.
DOI: 10.17188/1662419
title: Materials Data on Li2CrPO4F 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: 10.17188/1662420
title: Materials Data on TmMnO3 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: 10.17188/1662422
title: Materials Data on HoAl by Materials Project

description: HoAl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 2-coordinate geometry to eight Al atoms. There are a spread of Ho–Al bond distances ranging from 3.05–3.38 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to eight Al atoms. There are a spread of Ho–Al bond distances ranging from 3.05–3.53 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to eight Ho and four Al atoms to form a mixture of distorted corner, edge, and face-sharing AlHo8Al4 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.81 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to eight Ho and two equivalent Al atoms.
DOI: 10.17188/1662423
title: Materials Data on SrSiGe by Materials Project

description: SrGeSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing SrSi6 pentagonal pyramids. All Sr–Si bond lengths are 3.38 Å. Ge2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ge–Si bond lengths are 2.50 Å. Si4- is bonded in a 3-coordinate geometry to six equivalent Sr2+ and three equivalent Ge2+ atoms.
DOI: 10.17188/1662425
title: Materials Data on Eu2TlCl5 by Materials Project

description: Eu2TlCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.95–3.14 Å. In the second Eu2+ site, Eu2+ is bonded to seven Cl1- atoms to form distorted edge-sharing EuCl7 pentagonal bipyramids. There are a spread of Eu–Cl bond distances ranging from 2.88–3.01 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.08–3.65 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Eu2+ and two equivalent Tl1+ atoms to form distorted ClEu2Tl2 trigonal pyramids that share corners with six ClEu3Tl2 square pyramids, corners with four equivalent ClEu4 tetrahedra, corners with two equivalent ClEu2Tl2 trigonal pyramids, edges with three ClEu3Tl2 square pyramids, and an edgeedge with one ClEu2Tl2 trigonal pyramid. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Eu2+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded to three Eu2+ and two equivalent Tl1+ atoms to form distorted ClEu3Tl2 square pyramids that share corners with eight ClEu3Tl2 square pyramids, corners with two equivalent ClEu4 tetrahedra, corners with two equivalent ClEu2Tl2 trigonal pyramids, an edgeedge with one ClEu3Tl2 square pyramid, edges with two equivalent ClEu4 tetrahedra, edges with two equivalent ClEu2Tl2 trigonal pyramids, and a faceface with one ClEu3Tl2 square pyramid. In the fourth Cl1- site, Cl1- is bonded to three Eu2+ and two equivalent Tl1+ atoms to form distorted ClEu3Tl2 square pyramids that share corners with four equivalent ClEu3Tl2 square pyramids, corners with four equivalent ClEu4 tetrahedra, corners with four equivalent ClEu2Tl2 trigonal pyramids, edges with three ClEu3Tl2 square pyramids, an edgeedge with one ClEu4 tetrahedra, an edgeedge with one ClEu2Tl2 trigonal pyramid, and a faceface with one ClEu3Tl2 square pyramid. In the fifth Cl1- site, Cl1- is bonded to four Eu2+ atoms to form distorted ClEu4 tetrahedra that share corners with six ClEu3Tl2 square pyramids, corners with two equivalent ClEu4 tetrahedra, corners with four equivalent ClEu2Tl2 trigonal pyramids, edges with three ClEu3Tl2 square pyramids, and an edgeedge with one ClEu4 tetrahedra.
DOI: 10.17188/1662427
title: Materials Data on V2Cu(PO4)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: 10.17188/1662428
title: Materials Data on Na2LiMnPCO7 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: 10.17188/1662430
title: Materials Data on KAgF3 by Materials Project

description: KAgF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.75–2.98 Å. Ag2+ is bonded to six F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Ag–F bond distances ranging from 2.11–2.45 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ag2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ag2+ atoms.
DOI: 10.17188/1662431
title: Materials Data on Sr2AlGaW2O7 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: 10.17188/1662433
title: Materials Data on Ce(CrSi)2 by Materials Project

description: CeCr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.06 Å. Cr+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.42 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.52 Å.
DOI: 10.17188/1662434
title: Materials Data on K2AlTlBr6 by Materials Project

description: K2TlAlBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent TlBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All K–Br bond lengths are 4.02 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.15 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.53 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Tl1+, and one Al3+ atom.
DOI: 10.17188/1662435
title: Materials Data on K2BaSnTe4 by Materials Project

description: K2BaSnTe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.53 Å) and four longer (4.09 Å) K–Te bond lengths. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.50 Å) and four longer (4.11 Å) Ba–Te bond lengths. Sn4+ is bonded in a tetrahedral geometry to four equivalent Te2- atoms. All Sn–Te bond lengths are 2.82 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent K1+, two equivalent Ba2+, and one Sn4+ atom.
DOI: 10.17188/1662436
title: Materials Data on Na6Al4Fe(Si4O13)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: 10.17188/1662439
title: Materials Data on Li2FeSi3O8 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: 10.17188/1662442
title: Materials Data on I5N2 by Materials Project

description: I3(N)IN1I is Ammonia-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is zero-dimensional and consists of two hydriodic acid molecules, two jodamin molecules, and two nitrogen triiodide molecules.
DOI: 10.17188/1662443
title: Materials Data on KAs(OF2)2 by Materials Project

description: KAs(OF2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to two equivalent O and eight F atoms. Both K–O bond lengths are 2.89 Å. There are a spread of K–F bond distances ranging from 2.77–3.12 Å. As is bonded in an octahedral geometry to two equivalent O and four F atoms. Both As–O bond lengths are 1.82 Å. There is two shorter (1.79 Å) and two longer (1.80 Å) As–F bond length. O is bonded in a distorted single-bond geometry to one K and one As atom. There are two inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent K and one As atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent K and one As atom.
DOI: 10.17188/1662445
title: Materials Data on Sb2H8C3SCl6O5 by Materials Project

description: CH2CH3CSb2H3SO5Cl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methane molecules, four methane molecules, and four CSb2H3SO5Cl6 clusters. In each CSb2H3SO5Cl6 cluster, C+1.33+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two SbCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.46 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to three O2- and three Cl1- atoms to form SbCl3O3 octahedra that share a cornercorner with one CH3O tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.16 Å. There are a spread of Sb–Cl bond distances ranging from 2.34–2.36 Å. In the second Sb3+ site, Sb3+ is bonded to three O2- and three Cl1- atoms to form SbCl3O3 octahedra that share a cornercorner with one CH3O tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.17 Å. There are a spread of Sb–Cl bond distances ranging from 2.33–2.36 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one C+1.33+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S2- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1662446
title: Materials Data on LiLa(CN2)2 by Materials Project

description: LiLa(CN2)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form corner-sharing LiN4 tetrahedra. There are one shorter (2.09 Å) and three longer (2.12 Å) Li–N bond lengths. La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.59–2.71 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, two equivalent La3+, and one C4+ atom to form distorted corner-sharing NLiLa2C trigonal pyramids. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent La3+ and one C4+ atom. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Li1+, one La3+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, two equivalent La3+, and one C4+ atom.
DOI: 10.17188/1662447
title: Materials Data on Pr3Ir by Materials Project

description: Pr3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pr3Ir sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Ir atoms. There are one shorter (2.93 Å) and one longer (2.97 Å) Pr–Ir bond lengths. In the second Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.92 Å) and one longer (3.01 Å) Pr–Ir bond lengths. Ir is bonded in a 6-coordinate geometry to six Pr atoms.
DOI: 10.17188/1662448
title: Materials Data on HfFeO3 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: 10.17188/1662449
title: Materials Data on Ti2MoRu by Materials Project

description: Ti2MoRu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2MoRu ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Mo and one Ru atom. The Ti–Mo bond length is 2.25 Å. The Ti–Ru bond length is 2.13 Å. Mo is bonded in a linear geometry to two equivalent Ti atoms. Ru is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1662451
title: Materials Data on Li5Mn3O8 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: 10.17188/1662454
title: Materials Data on ThMoO3 by Materials Project

description: ThMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent O2- atoms to form ThO12 cuboctahedra that share corners with twelve equivalent ThO12 cuboctahedra, faces with six equivalent ThO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Th–O bond lengths are 2.91 Å. Mo2+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent ThO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.05 Å. O2- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent Mo2+ atoms.