cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662481
title: Materials Data on Mn29H2 by Materials Project

description: Mn29H2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eighteen inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to sixteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.68–2.71 Å. In the second Mn site, Mn is bonded in a 1-coordinate geometry to twelve Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.19–2.84 Å. The Mn–H bond length is 2.48 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.18–2.84 Å. In the fourth Mn site, Mn is bonded in a 1-coordinate geometry to twelve Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.28–2.83 Å. The Mn–H bond length is 2.48 Å. In the fifth Mn site, Mn is bonded in a single-bond geometry to seven Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.37–2.82 Å. The Mn–H bond length is 1.90 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.18–2.84 Å. In the seventh Mn site, Mn is bonded in a single-bond geometry to six Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.37–2.82 Å. The Mn–H bond length is 1.90 Å. In the eighth Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.26–2.83 Å. In the ninth Mn site, Mn is bonded in a single-bond geometry to seven Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.52–2.79 Å. The Mn–H bond length is 1.81 Å. In the tenth Mn site, Mn is bonded in a 1-coordinate geometry to thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.52–2.83 Å. In the eleventh Mn site, Mn is bonded in a single-bond geometry to six Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.52–2.79 Å. The Mn–H bond length is 1.81 Å. In the twelfth Mn site, Mn is bonded in a single-bond geometry to eight Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.50–2.82 Å. The Mn–H bond length is 1.90 Å. In the thirteenth Mn site, Mn is bonded in a 1-coordinate geometry to thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.52–2.83 Å. In the fourteenth Mn site, Mn is bonded in a single-bond geometry to seven Mn and one H atom. There are one shorter (2.51 Å) and one longer (2.81 Å) Mn–Mn bond lengths. The Mn–H bond length is 1.90 Å. In the fifteenth Mn site, Mn is bonded in a 1-coordinate geometry to thirteen Mn atoms. There are one shorter (2.53 Å) and one longer (2.83 Å) Mn–Mn bond lengths. In the sixteenth Mn site, Mn is bonded in a 3-coordinate geometry to sixteen Mn atoms. In the seventeenth Mn site, Mn is bonded in a 3-coordinate geometry to sixteen Mn atoms. In the eighteenth Mn site, Mn is bonded in a 3-coordinate geometry to sixteen Mn atoms. H is bonded in a distorted pentagonal pyramidal geometry to eight Mn atoms.
DOI: 10.17188/1662482
title: Materials Data on FeOF 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: 10.17188/1662483
title: Materials Data on LaPmRu2 by Materials Project

description: PmLaRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Pm–Ru bond lengths are 3.06 Å. La is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All La–Ru bond lengths are 3.06 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent La atoms.
DOI: 10.17188/1662484
title: Materials Data on Na5Fe2P2(CO7)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: 10.17188/1662485
title: Materials Data on Ge3Rh2S3 by Materials Project

description: Rh2Ge3S3 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Rh is bonded to three equivalent Ge and three equivalent S atoms to form corner-sharing RhGe3S3 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. All Rh–Ge bond lengths are 2.50 Å. All Rh–S bond lengths are 2.35 Å. Ge is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent Ge atoms. There are one shorter (2.48 Å) and one longer (2.87 Å) Ge–Ge bond lengths. S is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rh and one S atom. The S–S bond length is 2.10 Å.
DOI: 10.17188/1662486
title: Materials Data on Li2TlCd by Materials Project

description: Li2CdTl crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Tl atoms to form distorted corner-sharing LiTl4 tetrahedra. All Li–Tl bond lengths are 2.99 Å. In the second Li site, Li is bonded to four equivalent Cd atoms to form distorted corner-sharing LiCd4 tetrahedra. All Li–Cd bond lengths are 2.99 Å. Cd is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Cd–Tl bond lengths are 2.99 Å. Tl is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Cd atoms.
DOI: 10.17188/1662487
title: Materials Data on GdWO5 by Materials Project

description: GdWO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.50 Å. W is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.80–2.14 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Gd and one W atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Gd and one W atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Gd and one W atom. In the fourth O site, O is bonded in a linear geometry to one Gd and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Gd and one W atom.
DOI: 10.17188/1662488
title: Materials Data on Cr3Si5 by Materials Project

description: Cr3Si5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Cr–Si bond distances ranging from 2.41–2.68 Å. In the second Cr4+ site, Cr4+ is bonded in a 10-coordinate geometry to two equivalent Cr4+ and eight equivalent Si+2.40- atoms. Both Cr–Cr bond lengths are 2.35 Å. All Cr–Si bond lengths are 2.56 Å. There are two inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to four equivalent Cr4+ and ten Si+2.40- atoms. There are two shorter (2.35 Å) and eight longer (2.80 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to six Cr4+ and five Si+2.40- atoms. There are one shorter (2.56 Å) and two longer (2.69 Å) Si–Si bond lengths.
DOI: 10.17188/1662489
title: Materials Data on Li(RuO2)2 by Materials Project

description: LiRu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.81 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ru–O bond distances ranging from 1.98–2.09 Å. In the second Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ru–O bond distances ranging from 1.95–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ru+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ru3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ru+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ru3 trigonal bipyramids.
DOI: 10.17188/1662490
title: Materials Data on Cs6Fe2O5 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: 10.17188/1662491
title: Materials Data on ZrSn by Materials Project

description: ZrSn crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.02–3.16 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.99–3.21 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.04–3.43 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three Zr and one Sn atom. The Sn–Sn bond length is 3.20 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three Zr and one Sn atom. The Sn–Sn bond length is 3.26 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to eight Zr and four Sn atoms. Both Sn–Sn bond lengths are 3.36 Å.
DOI: 10.17188/1662492
title: Materials Data on LiCrP2O7 by Materials Project

description: LiCrP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.41 Å) and two longer (2.72 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.55–2.75 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom.
DOI: 10.17188/1662493
title: Materials Data on LiCoPO4 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: 10.17188/1662494
title: Materials Data on Na2ScHgF6 by Materials Project

description: (Na)2ScHgF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one ScHgF6 framework. In the ScHgF6 framework, Sc2+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent HgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.02 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.50 Å. F1- is bonded in a linear geometry to one Sc2+ and one Hg2+ atom.
DOI: 10.17188/1662495
title: Materials Data on SrPrGaCuO5 by Materials Project

description: SrPrCuGaO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.23 Å. Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.65 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Cu–O bond distances ranging from 1.93–2.56 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ga–O bond distances ranging from 1.84–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Cu2+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Pr3+, one Cu2+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 22–71°. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Cu2+ atoms to form distorted OSr2Pr2Cu2 octahedra that share corners with two equivalent OSr2Pr2Cu2 octahedra, corners with two equivalent OSr2Ga2 tetrahedra, edges with two equivalent OSr2Pr2Cu2 octahedra, and faces with four equivalent OSr2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Cu2+ atoms to form distorted OSr2Pr2Cu2 octahedra that share corners with two equivalent OSr2Pr2Cu2 octahedra, corners with two equivalent OSr2Ga2 tetrahedra, edges with two equivalent OSr2Pr2Cu2 octahedra, and faces with four equivalent OSr2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1662496
title: Materials Data on DyErMn4 by Materials Project

description: ErDyMn4 is Hexagonal Laves-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to three equivalent Er, one Dy, and twelve Mn atoms. There are one shorter (3.13 Å) and two longer (3.14 Å) Er–Er bond lengths. The Er–Dy bond length is 3.13 Å. There are a spread of Er–Mn bond distances ranging from 2.98–3.00 Å. Dy is bonded in a 12-coordinate geometry to one Er, three equivalent Dy, and twelve Mn atoms. All Dy–Dy bond lengths are 3.14 Å. There are a spread of Dy–Mn bond distances ranging from 2.99–3.03 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Dy and six Mn atoms to form MnDy6Mn6 cuboctahedra that share corners with twelve MnDy3Er3Mn6 cuboctahedra, edges with six equivalent MnDy6Mn6 cuboctahedra, and faces with twenty MnEr6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.60 Å. In the second Mn site, Mn is bonded to six equivalent Er and six Mn atoms to form MnEr6Mn6 cuboctahedra that share corners with twelve MnDy3Er3Mn6 cuboctahedra, edges with six equivalent MnEr6Mn6 cuboctahedra, and faces with twenty MnDy6Mn6 cuboctahedra. There are two shorter (2.55 Å) and four longer (2.56 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to three equivalent Er, three equivalent Dy, and six Mn atoms to form MnDy3Er3Mn6 cuboctahedra that share corners with eighteen MnDy6Mn6 cuboctahedra, edges with six equivalent MnDy3Er3Mn6 cuboctahedra, and faces with eighteen MnDy6Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.52–2.60 Å. In the fourth Mn site, Mn is bonded to three equivalent Er, three equivalent Dy, and six Mn atoms to form MnDy3Er3Mn6 cuboctahedra that share corners with eighteen MnDy6Mn6 cuboctahedra, edges with six equivalent MnDy3Er3Mn6 cuboctahedra, and faces with eighteen MnDy6Mn6 cuboctahedra.
DOI: 10.17188/1662497
title: Materials Data on Ca7(MnN3)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: 10.17188/1662500
title: Materials Data on Li32Mn13Cr3O48 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: 10.17188/1662501
title: Materials Data on K2TcH9 by Materials Project

description: K2TcH9 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to ten H+0.11+ atoms. There are eight shorter (2.71 Å) and two longer (2.93 Å) K–H bond lengths. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to fourteen H+0.11+ atoms. There are a spread of K–H bond distances ranging from 2.93–3.06 Å. There are two inequivalent Tc3- sites. In the first Tc3- site, Tc3- is bonded in a 9-coordinate geometry to nine H+0.11+ atoms. There is three shorter (1.66 Å) and six longer (1.70 Å) Tc–H bond length. In the second Tc3- site, Tc3- is bonded in a 9-coordinate geometry to nine H+0.11+ atoms. There is three shorter (1.66 Å) and six longer (1.70 Å) Tc–H bond length. There are four inequivalent H+0.11+ sites. In the first H+0.11+ site, H+0.11+ is bonded in a 1-coordinate geometry to three K1+ and one Tc3- atom. In the second H+0.11+ site, H+0.11+ is bonded in a single-bond geometry to two equivalent K1+ and one Tc3- atom. In the third H+0.11+ site, H+0.11+ is bonded in a 1-coordinate geometry to three K1+ and one Tc3- atom. In the fourth H+0.11+ site, H+0.11+ is bonded in a single-bond geometry to two equivalent K1+ and one Tc3- atom.
DOI: 10.17188/1662502
title: Materials Data on UCoS3 by Materials Project

description: UCoS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.64–2.88 Å. Co2+ is bonded to six S2- atoms to form corner-sharing CoS6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Co–S bond distances ranging from 2.27–2.41 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent U4+ and two equivalent Co2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent U4+ and two equivalent Co2+ atoms. In the third S2- site, S2- is bonded to two equivalent U4+ and two equivalent Co2+ atoms to form distorted corner-sharing SU2Co2 trigonal pyramids.