cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1722307
title: Materials Data on LaN3O13 by Materials Project

description: LaN3O13 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four LaN3O13 ribbons oriented in the (1, 0, 0) direction. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–3.19 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one La and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted linear geometry to one La and one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one La and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one La and one N atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one La and one N atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one La and one O atom. The O–O bond length is 1.24 Å. In the eighth O site, O is bonded in a water-like geometry to one La and one N atom. In the ninth O site, O is bonded in a single-bond geometry to one N atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a distorted L-shaped geometry to one La and one N atom. In the twelfth O site, O is bonded in a distorted L-shaped geometry to one La and one N atom. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1722308
title: Materials Data on Sc2GePd by Materials Project

description: Sc2PdGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2PdGe ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Pd and one Ge atom. The Sc–Pd bond length is 2.51 Å. The Sc–Ge bond length is 2.49 Å. Pd is bonded in a linear geometry to two equivalent Sc atoms. Ge is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1722309
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (3.17 Å) and one longer (3.28 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.63–3.26 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 3.22 Å. There are a spread of Mg–Si bond distances ranging from 2.64–2.78 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.07 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.61–3.25 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to three Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.23 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.03 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.43 Å) and one longer (2.52 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.47 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.63 Å. In the fourth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.93 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 7-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.53 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.53 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to three Mg and five Si atoms.
DOI: 10.17188/1722310
title: Materials Data on LiPr2RuO6 by Materials Project

description: Pr2LiRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Li–O bond distances ranging from 2.08–2.17 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.75 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Pr3+, and one Ru5+ atom to form distorted corner-sharing OLiPr2Ru tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Pr3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Pr3+, and one Ru5+ atom.
DOI: 10.17188/1722311
title: Materials Data on Na4Fe2P(CO4)4 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: 10.17188/1722312
title: Materials Data on CoO2 by Materials Project

description: Lix0CoO2 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two cobalt dihydroxide molecules. Co4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.57 Å. O2- is bonded in a single-bond geometry to one Co4+ atom.
DOI: 10.17188/1722313
title: Materials Data on Tm(Fe2Ge)2 by Materials Project

description: TmFe4Ge2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tm is bonded to six equivalent Ge atoms to form a mixture of distorted edge and corner-sharing TmGe6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.91 Å) and four longer (2.94 Å) Tm–Ge bond lengths. Fe is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are one shorter (2.43 Å) and two longer (2.44 Å) Fe–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Fe atoms.
DOI: 10.17188/1722314
title: Materials Data on Fe7P6(HO6)4 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: 10.17188/1722315
title: Materials Data on Fe3(OF2)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: 10.17188/1722316
title: Materials Data on KRb2LuCl6 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: 10.17188/1722317
title: Materials Data on NaCl3 by Materials Project

description: NaCl3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Na is bonded to twelve equivalent Cl atoms to form a mixture of edge and face-sharing NaCl12 cuboctahedra. All Na–Cl bond lengths are 3.09 Å. Cl is bonded in a 4-coordinate geometry to four equivalent Na atoms.
DOI: 10.17188/1722318
title: Materials Data on V4OF11 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: 10.17188/1722319
title: Materials Data on Ho2CoGe2 by Materials Project

description: Ho2CoGe2 crystallizes in the monoclinic C2/m 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 two equivalent Co and six Ge atoms. Both Ho–Co bond lengths are 3.16 Å. There are a spread of Ho–Ge bond distances ranging from 2.90–3.08 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to four equivalent Co and seven Ge atoms. There are a spread of Ho–Co bond distances ranging from 3.02–3.08 Å. There are a spread of Ho–Ge bond distances ranging from 2.91–3.22 Å. Co is bonded in a 10-coordinate geometry to six Ho and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.39–2.54 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ho, one Co, and one Ge atom. The Ge–Ge bond length is 2.68 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ho, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.82 Å.
DOI: 10.17188/1722320
title: Materials Data on SrCa7Mn8O21 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: 10.17188/1722321
title: Materials Data on InSb3Pb4O13 by Materials Project

description: InPb4Sb3O13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are three shorter (2.18 Å) and three longer (2.20 Å) In–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent SbO6 octahedra. There are one shorter (2.29 Å) and six longer (2.69 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, edges with two equivalent InO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.35–2.78 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Sb–O bond distances ranging from 1.97–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one In3+, two equivalent Pb2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one In3+, two equivalent Pb2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1722322
title: Materials Data on GaPd by Materials Project

description: PdGa is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pd–Ga bond lengths are 2.70 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1722323
title: Materials Data on Rb3Pm by Materials Project

description: Rb3Pm is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight Rb and four equivalent Pm atoms to form RbRb8Pm4 cuboctahedra that share corners with twelve equivalent RbRb8Pm4 cuboctahedra, edges with eight equivalent RbRb8Pm4 cuboctahedra, edges with eight equivalent PmRb12 cuboctahedra, faces with four equivalent PmRb12 cuboctahedra, and faces with ten equivalent RbRb8Pm4 cuboctahedra. There are four shorter (4.35 Å) and four longer (4.66 Å) Rb–Rb bond lengths. All Rb–Pm bond lengths are 4.66 Å. In the second Rb site, Rb is bonded in a distorted square co-planar geometry to eight equivalent Rb and four equivalent Pm atoms. All Rb–Pm bond lengths are 4.35 Å. Pm is bonded to twelve Rb atoms to form PmRb12 cuboctahedra that share corners with four equivalent PmRb12 cuboctahedra, edges with eight equivalent PmRb12 cuboctahedra, edges with sixteen equivalent RbRb8Pm4 cuboctahedra, faces with four equivalent PmRb12 cuboctahedra, and faces with eight equivalent RbRb8Pm4 cuboctahedra.
DOI: 10.17188/1722324
title: Materials Data on CsEr2Cl7 by Materials Project

description: CsEr2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.59–3.93 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing ErCl7 pentagonal bipyramids. There are a spread of Er–Cl bond distances ranging from 2.68–2.78 Å. In the second Er3+ site, Er3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing ErCl7 pentagonal bipyramids. There are a spread of Er–Cl bond distances ranging from 2.69–2.73 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Er3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two Er3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two Er3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Er3+ atoms.
DOI: 10.17188/1722325
title: Materials Data on Li6MnV3(PO4)6 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: 10.17188/1722326
title: Materials Data on Rb2YCuCl6 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: 10.17188/1722327
title: Materials Data on HoSi3 by Materials Project

description: HoSi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of Ho–Si bond distances ranging from 2.99–3.25 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to twelve Si atoms. There are four shorter (2.96 Å) and eight longer (3.01 Å) Ho–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Ho and five Si atoms. There are one shorter (2.48 Å) and four longer (2.57 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four Ho and five Si atoms. There are one shorter (2.45 Å) and two longer (2.68 Å) Si–Si bond lengths.
DOI: 10.17188/1722328
title: Materials Data on Mg5Al4Fe(SiO4)6 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: 10.17188/1722329
title: Materials Data on Ti3VCr2(PO4)6 by Materials Project

description: Ti3VCr2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.01 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.07 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.06 Å) Ti–O bond length. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.08 Å) V–O bond lengths. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Cr–O bond lengths are 2.27 Å. In the second Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.34 Å) Cr–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There is one shorter (1.50 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V2+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1722330
title: Materials Data on Eu2Si3Au by Materials Project

description: Eu2AuSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Eu+2.50+ is bonded to three equivalent Au1- and nine Si+1.33- atoms to form a mixture of face and edge-sharing EuSi9Au3 cuboctahedra. All Eu–Au bond lengths are 3.28 Å. There are three shorter (3.28 Å) and six longer (3.31 Å) Eu–Si bond lengths. Au1- is bonded in a distorted trigonal planar geometry to six equivalent Eu+2.50+ and three equivalent Si+1.33- atoms. All Au–Si bond lengths are 2.44 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six equivalent Eu+2.50+ and three equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.44 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted trigonal planar geometry to six equivalent Eu+2.50+ and three equivalent Au1- atoms. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six equivalent Eu+2.50+ and three equivalent Si+1.33- atoms.
DOI: 10.17188/1722331
title: Materials Data on Hg3(N5Cl8)2 by Materials Project

description: (Hg)2HgCl2(NCl)2(N2Cl3)4 crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of four chloramine molecules, two mercuric chloride molecules, four mercury molecules, and eight N2Cl3 clusters. In each N2Cl3 cluster, N1+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. There is one shorter (1.63 Å) and one longer (2.03 Å) N–Cl bond length. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N1+ atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent N1+ atoms.
DOI: 10.17188/1722332
title: Materials Data on Zr2CuSiP2 by Materials Project

description: Zr2CuSiP2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Zr2CuSiP2 ribbon oriented in the (0, 0, 1) direction. Zr4+ is bonded in a linear geometry to one Si4- and one P3- atom. The Zr–Si bond length is 2.71 Å. The Zr–P bond length is 2.51 Å. Cu2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Cu–P bond lengths are 2.17 Å. Si4- is bonded in a linear geometry to two equivalent Zr4+ atoms. P3- is bonded in a linear geometry to one Zr4+ and one Cu2+ atom.