cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740485
title: Materials Data on CoC8(NCl2)2 by Materials Project

description: CoCCl4(C)2C2NC3N crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1-azabicyclo(1.1.0)butane molecules, four ch3nc molecules, eight methane molecules, and four CoCCl4 clusters. In each CoCCl4 cluster, Co2+ is bonded in a 3-coordinate geometry to one C1+ and two Cl1- atoms. The Co–C bond length is 1.72 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Co–Cl bond lengths. C1+ is bonded in a trigonal planar geometry to one Co2+ and two equivalent Cl1- atoms. Both C–Cl bond lengths are 1.69 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom.
DOI: 10.17188/1740486
title: Materials Data on LiMn(PO3)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: 10.17188/1740487
title: Materials Data on SrCuH3ClO3 by Materials Project

description: SrCu(OH)3Cl crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.67 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.66 Å. There are a spread of Sr–Cl bond distances ranging from 2.95–3.08 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.01 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two Cu2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cu2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Cu2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Cu2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Cu2+, and one H1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Sr2+ atoms.
DOI: 10.17188/1740488
title: Materials Data on INO3 by Materials Project

description: IONO2 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four nitroxyl molecules and two O2I ribbons oriented in the (0, 0, 1) direction. In each O2I ribbon, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent I5+ atoms. There are one shorter (1.90 Å) and one longer (2.32 Å) O–I bond lengths. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1740489
title: Materials Data on Sc(MnN)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: 10.17188/1740490
title: Materials Data on La13Hg58 by Materials Project

description: La13Hg58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to fourteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.25–3.96 Å. In the second La site, La is bonded in a 9-coordinate geometry to fifteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.36–3.84 Å. In the third La site, La is bonded in a 6-coordinate geometry to thirteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.35–3.68 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to sixteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.45–3.67 Å. There are twelve inequivalent Hg sites. In the first Hg site, Hg is bonded in a body-centered cubic geometry to eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.90–3.07 Å. In the second Hg site, Hg is bonded in a 10-coordinate geometry to four La and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.89–3.23 Å. In the third Hg site, Hg is bonded in a 10-coordinate geometry to four La and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.95–3.03 Å. In the fourth Hg site, Hg is bonded to two equivalent La and ten Hg atoms to form distorted face-sharing HgLa2Hg10 cuboctahedra. There are a spread of Hg–Hg bond distances ranging from 3.10–3.26 Å. In the fifth Hg site, Hg is bonded in a 10-coordinate geometry to four La and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.90–3.22 Å. In the sixth Hg site, Hg is bonded in a 1-coordinate geometry to three La and six Hg atoms. There are two shorter (2.94 Å) and two longer (3.25 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 1-coordinate geometry to three La and five Hg atoms. There are one shorter (3.15 Å) and one longer (3.23 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four La and four Hg atoms. In the ninth Hg site, Hg is bonded in a 9-coordinate geometry to three La and six Hg atoms. There are one shorter (3.01 Å) and two longer (3.23 Å) Hg–Hg bond lengths. In the tenth Hg site, Hg is bonded in a 11-coordinate geometry to five La and six equivalent Hg atoms. In the eleventh Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent La and six equivalent Hg atoms. In the twelfth Hg site, Hg is bonded to three equivalent La and nine Hg atoms to form face-sharing HgLa3Hg9 cuboctahedra.
DOI: 10.17188/1740491
title: Materials Data on Na6SN4 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: 10.17188/1740492
title: Materials Data on MgReN2 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: 10.17188/1740495
title: Materials Data on Y2(Ga3Ir)3 by Materials Project

description: Y2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.02–3.17 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.58–2.66 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.57–2.65 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Ir, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Y, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.96 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, three Ir, and five Ga atoms. There are one shorter (2.81 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.
DOI: 10.17188/1740496
title: Materials Data on CdCN3Cl2O by Materials Project

description: CdCN3OCl2 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two CdCN3OCl2 ribbons oriented in the (1, 0, 0) direction. Cd2+ is bonded in a 6-coordinate geometry to one N+0.33-, one O2-, and four Cl1- atoms. The Cd–N bond length is 3.08 Å. The Cd–O bond length is 2.99 Å. There are a spread of Cd–Cl bond distances ranging from 2.52–2.59 Å. C3+ is bonded in a linear geometry to one N+0.33- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.20 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one N+0.33- atom. The N–N bond length is 1.11 Å. In the second N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Cd2+ and one N+0.33- atom. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one C3+ atom. O2- is bonded in a single-bond geometry to one Cd2+ and one C3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1740497
title: Materials Data on SbPb by Materials Project

description: PbSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent Sb2- atoms to form a mixture of edge and corner-sharing PbSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Sb bond lengths are 3.18 Å. Sb2- is bonded to six equivalent Pb2+ atoms to form a mixture of edge and corner-sharing SbPb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1740498
title: Materials Data on TaOs3 by Materials Project

description: TaOs3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta5+ is bonded in a 6-coordinate geometry to six equivalent Os+1.67- atoms. All Ta–Os bond lengths are 2.89 Å. There are two inequivalent Os+1.67- sites. In the first Os+1.67- site, Os+1.67- is bonded to twelve Os+1.67- atoms to form a mixture of corner, edge, and face-sharing OsOs12 cuboctahedra. There are six shorter (2.68 Å) and six longer (2.79 Å) Os–Os bond lengths. In the second Os+1.67- site, Os+1.67- is bonded to three equivalent Ta5+ and nine Os+1.67- atoms to form distorted OsTa3Os9 cuboctahedra that share corners with eighteen equivalent OsTa3Os9 cuboctahedra, edges with twelve OsOs12 cuboctahedra, and faces with fourteen OsOs12 cuboctahedra. All Os–Os bond lengths are 2.79 Å.
DOI: 10.17188/1740499
title: Materials Data on Nb2MoRu by Materials Project

description: Nb2MoRu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2MoRu ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Mo and one Ru atom. The Nb–Mo bond length is 2.31 Å. The Nb–Ru bond length is 2.26 Å. Mo is bonded in a linear geometry to two equivalent Nb atoms. Ru is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1740500
title: Materials Data on Ba2ZnHg by Materials Project

description: Ba2HgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Zn atoms. All Ba–Hg bond lengths are 3.61 Å. All Ba–Zn bond lengths are 3.61 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1740501
title: Materials Data on LiFeSiO4 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: 10.17188/1740502
title: Materials Data on LiV3O6 by Materials Project

description: LiV3O6 is Corundum-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are four shorter (2.20 Å) and two longer (2.24 Å) Li–O bond lengths. There are two inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of V–O bond distances ranging from 1.97–2.06 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is four shorter (1.93 Å) and two longer (2.06 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms.
DOI: 10.17188/1740503
title: Materials Data on Zr9BMo4 by Materials Project

description: Zr9Mo4B crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to four Mo and one B atom. There are a spread of Zr–Mo bond distances ranging from 2.98–3.12 Å. The Zr–B bond length is 2.57 Å. In the second Zr site, Zr is bonded in a 3-coordinate geometry to two equivalent Mo and one B atom. Both Zr–Mo bond lengths are 2.90 Å. The Zr–B bond length is 3.07 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Zr and four Mo atoms. There are two shorter (2.71 Å) and two longer (2.85 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form face-sharing MoZr6Mo6 cuboctahedra. B is bonded in a 6-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1740504
title: Materials Data on NdRe3(H2O5)3 by Materials Project

description: NdRe3(H2O5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.56 Å. There are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (1.77 Å) Re–O bond length. In the third Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (1.77 Å) Re–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Re7+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one Re7+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms.
DOI: 10.17188/1740506
title: Materials Data on HoAl3Ni2 by Materials Project

description: Ni2Al3Ho crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Al atoms. All Ho–Ni bond lengths are 3.10 Å. There are six shorter (3.16 Å) and six longer (3.27 Å) Ho–Al bond lengths. In the second Ho site, Ho is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Ho–Ni bond lengths are 2.81 Å. Ni is bonded in a 9-coordinate geometry to three Ho and six Al atoms. There are four shorter (2.46 Å) and two longer (2.48 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and four equivalent Ni atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho and four equivalent Ni atoms.
DOI: 10.17188/1740507
title: Materials Data on La2USe5 by Materials Project

description: ULa2Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven Se2- atoms to form distorted edge-sharing USe7 pentagonal bipyramids. There are a spread of U–Se bond distances ranging from 2.81–3.05 Å. La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.08–3.25 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent U4+ and two equivalent La3+ atoms to form distorted SeLa2U2 trigonal pyramids that share corners with six SeLa4U square pyramids, corners with two equivalent SeLa4U trigonal bipyramids, corners with six equivalent SeLa2U2 trigonal pyramids, edges with three SeLa4U square pyramids, edges with two equivalent SeLa4U trigonal bipyramids, and an edgeedge with one SeLa2U2 trigonal pyramid. In the second Se2- site, Se2- is bonded to one U4+ and four equivalent La3+ atoms to form distorted SeLa4U trigonal bipyramids that share corners with six SeLa4U square pyramids, corners with four equivalent SeLa4U trigonal bipyramids, corners with four equivalent SeLa2U2 trigonal pyramids, edges with six SeLa4U square pyramids, and edges with four equivalent SeLa2U2 trigonal pyramids. In the third Se2- site, Se2- is bonded to one U4+ and four equivalent La3+ atoms to form SeLa4U square pyramids that share corners with four equivalent SeLa4U square pyramids, corners with five equivalent SeLa4U trigonal bipyramids, corners with eight equivalent SeLa2U2 trigonal pyramids, edges with three SeLa4U square pyramids, edges with two equivalent SeLa4U trigonal bipyramids, edges with two equivalent SeLa2U2 trigonal pyramids, and a faceface with one SeLa4U square pyramid. In the fourth Se2- site, Se2- is bonded to one U4+ and four equivalent La3+ atoms to form distorted SeLa4U square pyramids that share corners with eight SeLa4U square pyramids, a cornercorner with one SeLa4U trigonal bipyramid, corners with four equivalent SeLa2U2 trigonal pyramids, an edgeedge with one SeLa4U square pyramid, edges with four equivalent SeLa4U trigonal bipyramids, edges with four equivalent SeLa2U2 trigonal pyramids, and a faceface with one SeLa4U square pyramid.
DOI: 10.17188/1740508
title: Materials Data on LuScCu2 by Materials Project

description: LuScCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Lu–Cu bond lengths are 2.89 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Sc–Cu bond lengths are 2.89 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Sc atoms.