cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268321
title: Materials Data on H32WC8N4Cl7 by Materials Project

description: WCl6((CH3)2NH2)2C4N2H16Cl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four dimethylazanium molecules, two tungsten(vi) chloride molecules, and two C4N2H16Cl clusters. In each C4N2H16Cl cluster, there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. There is one shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.02 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent H1+ atoms.
DOI: 10.17188/1268322
title: Materials Data on Si3Os by Materials Project

description: OsSi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Os4+ sites. In the first Os4+ site, Os4+ is bonded in a distorted body-centered cubic geometry to fourteen Si+1.33- atoms. There are a spread of Os–Si bond distances ranging from 2.61–3.14 Å. In the second Os4+ site, Os4+ is bonded in a distorted body-centered cubic geometry to fourteen Si+1.33- atoms. There are a spread of Os–Si bond distances ranging from 2.61–3.14 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted body-centered cubic geometry to four Os4+ and four Si+1.33- atoms. All Si–Si bond lengths are 2.61 Å. In the second Si+1.33- site, Si+1.33- is bonded to six Os4+ and eight equivalent Si+1.33- atoms to form a mixture of distorted corner and face-sharing SiSi8Os6 cuboctahedra. In the third Si+1.33- site, Si+1.33- is bonded to six Os4+ and eight equivalent Si+1.33- atoms to form a mixture of distorted corner and face-sharing SiSi8Os6 cuboctahedra.
DOI: 10.17188/1268323
title: Materials Data on LiMg2Pd by Materials Project

description: LiMg2Pd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Pd atoms. All Li–Mg bond lengths are 2.81 Å. All Li–Pd bond lengths are 3.24 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pd atoms. All Mg–Pd bond lengths are 2.81 Å. Pd is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Mg atoms.
DOI: 10.17188/1268324
title: Materials Data on Fe13Ge3 by Materials Project

description: Fe13Ge3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to five Fe and three Ge atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.50 Å. All Fe–Ge bond lengths are 2.49 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to ten Fe and four Ge atoms. Both Fe–Fe bond lengths are 2.86 Å. All Fe–Ge bond lengths are 2.87 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms. All Fe–Fe bond lengths are 2.87 Å. In the fourth Fe site, Fe is bonded in a 8-coordinate geometry to ten Fe and four Ge atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) Fe–Ge bond lengths. In the fifth Fe site, Fe is bonded in a 8-coordinate geometry to ten Fe and four Ge atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) Fe–Ge bond lengths. In the sixth Fe site, Fe is bonded in a 8-coordinate geometry to eight equivalent Fe and six Ge atoms. There are two shorter (2.86 Å) and four longer (2.87 Å) Fe–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms. In the third Ge site, Ge is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms.
DOI: 10.17188/1268325
title: Materials Data on YbDy3 by Materials Project

description: YbDy3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded to twelve equivalent Dy atoms to form YbDy12 cuboctahedra that share corners with twelve equivalent YbDy12 cuboctahedra, edges with twenty-four equivalent DyYb4Dy8 cuboctahedra, faces with six equivalent YbDy12 cuboctahedra, and faces with twelve equivalent DyYb4Dy8 cuboctahedra. All Yb–Dy bond lengths are 3.58 Å. Dy is bonded to four equivalent Yb and eight equivalent Dy atoms to form DyYb4Dy8 cuboctahedra that share corners with twelve equivalent DyYb4Dy8 cuboctahedra, edges with eight equivalent YbDy12 cuboctahedra, edges with sixteen equivalent DyYb4Dy8 cuboctahedra, faces with four equivalent YbDy12 cuboctahedra, and faces with fourteen equivalent DyYb4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.58 Å.
DOI: 10.17188/1268326
title: Materials Data on YbS2 by Materials Project

description: YbS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Yb3+ is bonded to eight equivalent S+1.50- atoms to form a mixture of corner and edge-sharing YbS8 hexagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.85–2.93 Å. S+1.50- is bonded in a 5-coordinate geometry to four equivalent Yb3+ and one S+1.50- atom. The S–S bond length is 2.13 Å.
DOI: 10.17188/1268327
title: Materials Data on BiPd by Materials Project

description: PdBi crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Bi atoms. There are two shorter (2.90 Å) and one longer (3.08 Å) Pd–Pd bond lengths. There are a spread of Pd–Bi bond distances ranging from 2.91–3.14 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Bi atoms. Both Pd–Pd bond lengths are 2.89 Å. There are a spread of Pd–Bi bond distances ranging from 2.90–3.31 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to two Pd and seven Bi atoms. There are a spread of Pd–Bi bond distances ranging from 2.94–3.05 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven Pd atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to seven Pd atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to seven Pd atoms.
DOI: 10.17188/1268329
title: Materials Data on Tm2TlHg by Materials Project

description: Tm2HgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Tl atoms. All Tm–Hg bond lengths are 3.22 Å. All Tm–Tl bond lengths are 3.22 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1268330
title: Materials Data on FeH16C4(NCl2)2 by Materials Project

description: (C2H5NH3)2FeCl4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight dimethylazanium molecules and four tetrachloroiron molecules.
DOI: 10.17188/1268331
title: Materials Data on K5Ti3F14 by Materials Project

description: K5Ti3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are four shorter (2.62 Å) and two longer (2.98 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.89 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is four shorter (1.97 Å) and two longer (2.01 Å) Ti–F bond length. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is two shorter (1.98 Å) and four longer (2.01 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ti3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Ti3+ atom.
DOI: 10.17188/1268333
title: Materials Data on CoH9C6(S2O)3 (SG:14) 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: 10.17188/1268334
title: Materials Data on B5H12C2NO10 by Materials Project

description: (CH3)2NH2B5O6(OH)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight dimethylazanium molecules and eight B5O6(OH)4 clusters. In each B5O6(OH)4 cluster, there are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.48 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.
DOI: 10.17188/1268335
title: Materials Data on Sr4RhO6 by Materials Project

description: Sr4RhO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.80 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.47 Å. Rh4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Rh–O bond lengths are 2.08 Å. O2- is bonded to five Sr2+ and one Rh4+ atom to form a mixture of distorted corner, edge, and face-sharing OSr5Rh octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
DOI: 10.17188/1268336
title: Materials Data on H2CS3 by Materials Project

description: CH2S3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen carbonotrithioic acid molecules.
DOI: 10.17188/1268337
title: Materials Data on V3Cu2Ni(PO4)6 by Materials Project

description: V3NiCu2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.85 Å) and three longer (1.94 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CuO6 octahedra. There is three shorter (1.92 Å) and three longer (2.00 Å) V–O bond length. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.01 Å) V–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CuO6 octahedra. There are three shorter (1.99 Å) and three longer (2.09 Å) Ni–O bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one NiO6 octahedra. There are three shorter (2.17 Å) and three longer (2.27 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.26 Å) and three longer (2.31 Å) Cu–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 NiO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom.
DOI: 10.17188/1268338
title: Materials Data on Li3Mn3NiO8 (SG:12) 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: 10.17188/1268339
title: Materials Data on YHoRu2 by Materials Project

description: HoYRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ho–Ru bond lengths are 2.95 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Y–Ru bond lengths are 2.95 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Y atoms.
DOI: 10.17188/1268340
title: Materials Data on SnH46C18(Br2N)2 by Materials Project

description: (C8NH20)2SnH6(CBr2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetraethylammonium molecules and two SnH6(CBr2)2 clusters. In each SnH6(CBr2)2 cluster, Sn4+ is bonded in an octahedral geometry to two equivalent C+2.22- and four Br1- atoms. Both Sn–C bond lengths are 2.15 Å. All Sn–Br bond lengths are 2.83 Å. C+2.22- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.09 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.22- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1268341
title: Materials Data on MnH12(C2N5)2 by Materials Project

description: MnN9N(CH3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two tetramethylammonium molecules and one MnN9 framework. In the MnN9 framework, Mn2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Mn–N bond distances ranging from 2.00–2.06 Å. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one N3- atom. The N–N bond length is 1.20 Å. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one N3- atom. The N–N bond length is 1.19 Å. In the third N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.19 Å. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one N3- atom. The N–N bond length is 1.19 Å. In the fifth N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.19 Å. In the sixth N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.20 Å. In the seventh N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one N3- atom. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one N3- atom. In the ninth N3- site, N3- is bonded in a distorted linear geometry to one Mn2+ and one N3- atom.
DOI: 10.17188/1268342
title: Materials Data on HgH10C3Br3N by Materials Project

description: HgBr3C3H7NH3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four trimethylazanium molecules and two HgBr3 ribbons oriented in the (1, 0, 0) direction. In each HgBr3 ribbon, Hg2+ is bonded to four Br1- atoms to form corner-sharing HgBr4 trigonal pyramids. There are a spread of Hg–Br bond distances ranging from 2.60–3.02 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a water-like geometry to two equivalent Hg2+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1268343
title: Materials Data on V2Sn4H24C8O9 (SG:58) 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: 10.17188/1268345
title: Materials Data on TeH21C7(NCl2)3 by Materials Project

description: CH2CH2CH2NHCH2CH2NH2(CH3)2NH2TeCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 51-80-9 molecules, four dimethylazanium molecules, and four TeCl6 clusters. In each TeCl6 cluster, Te2- is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.53–2.66 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom.