cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277868
title: Materials Data on Y3Co2 by Materials Project

description: Y3Co2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to five Co atoms. There are a spread of Y–Co bond distances ranging from 2.81–3.66 Å. In the second Y site, Y is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. There are two shorter (2.74 Å) and one longer (3.07 Å) Y–Co bond lengths. In the third Y site, Y is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Y–Co bond distances ranging from 2.91–3.22 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.37 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Y and two Co atoms. The Co–Co bond length is 2.41 Å.
DOI: 10.17188/1277869
title: Materials Data on S(IN)2 by Materials Project

description: S(NI)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one S(NI)2 sheet oriented in the (1, 1, -2) direction. there are four inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a 3-coordinate geometry to one S2- and two I1- atoms. The N–S bond length is 1.57 Å. There are one shorter (2.11 Å) and one longer (2.83 Å) N–I bond lengths. In the second N2+ site, N2+ is bonded in a 1-coordinate geometry to one S2- and two I1- atoms. The N–S bond length is 1.57 Å. There are one shorter (2.11 Å) and one longer (2.76 Å) N–I bond lengths. In the third N2+ site, N2+ is bonded in a 3-coordinate geometry to one S2- and two I1- atoms. The N–S bond length is 1.56 Å. There are one shorter (2.08 Å) and one longer (2.78 Å) N–I bond lengths. In the fourth N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one S2- and two I1- atoms. The N–S bond length is 1.55 Å. There are one shorter (2.08 Å) and one longer (2.75 Å) N–I bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N2+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N2+ atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two N2+ atoms. In the second I1- site, I1- is bonded in a distorted linear geometry to two N2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to two N2+ atoms. In the fourth I1- site, I1- is bonded in a distorted linear geometry to two N2+ atoms.
DOI: 10.17188/1277870
title: Materials Data on AgC2N3 by Materials Project

description: AgC2N3 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ag1+ is bonded in a distorted linear geometry to six equivalent N3- atoms. There are a spread of Ag–N bond distances ranging from 2.12–3.11 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent Ag1+ and one C4+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms.
DOI: 10.5281/zenodo.4476617
title: Non-genetic inheritance restraint of cell-to-cell variation

description: Data files.
DOI: 10.17188/1277871
title: Materials Data on FeC3SeO3 (SG: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: 10.5281/zenodo.4476616
title: Non-genetic inheritance restraint of cell-to-cell variation

description: Data files.
DOI: 10.17188/1277872
title: Materials Data on Ru(CO)4 by Materials Project

description: Ru(CO)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of eight formaldehyde molecules and two ruthenium molecules.
DOI: 10.17188/1277873
title: Materials Data on RbCr3S5 by Materials Project

description: RbCr3S5 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.30–3.68 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–S bond distances ranging from 2.36–2.54 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–S bond distances ranging from 2.35–2.51 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.40 Å) and two longer (2.47 Å) Cr–S bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.41 Å) and two longer (2.45 Å) Cr–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three Cr3+ atoms. In the second S2- site, S2- is bonded to five Cr3+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and four Cr3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Cr3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three equivalent Cr3+ atoms.
DOI: 10.17188/1277874
title: Materials Data on Ti2S by Materials Project

description: Ti2S crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to five S atoms. There are a spread of Ti–S bond distances ranging from 2.48–2.85 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.44–2.72 Å. In the third Ti site, Ti is bonded to five S atoms to form distorted edge-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.45–2.48 Å. In the fourth Ti site, Ti is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of Ti–S bond distances ranging from 2.51–2.61 Å. In the fifth Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.44 Å) and one longer (2.52 Å) Ti–S bond lengths. In the sixth Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.48 Å) and two longer (2.53 Å) Ti–S bond lengths. There are three inequivalent S sites. In the first S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the second S site, S is bonded in a 9-coordinate geometry to nine Ti atoms. In the third S site, S is bonded to seven Ti atoms to form distorted edge-sharing STi7 pentagonal bipyramids.
DOI: 10.17188/1277875
title: Materials Data on RbPbIO6 by Materials Project

description: RbPbO6I is Hydrophilite-derived structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Rb is bonded to six equivalent O atoms to form distorted RbO6 pentagonal pyramids that share corners with six equivalent PbO6 octahedra and corners with six equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. All Rb–O bond lengths are 2.91 Å. Pb is bonded to six equivalent O atoms to form distorted PbO6 octahedra that share corners with six equivalent RbO6 pentagonal pyramids and edges with three equivalent IO6 octahedra. All Pb–O bond lengths are 2.22 Å. O is bonded in a distorted trigonal planar geometry to one Rb, one Pb, and one I atom. The O–I bond length is 1.92 Å. I is bonded to six equivalent O atoms to form IO6 octahedra that share corners with six equivalent RbO6 pentagonal pyramids and edges with three equivalent PbO6 octahedra.
DOI: 10.17188/1277876
title: Materials Data on Li2P2PdO7 by Materials Project

description: Li2PdP2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent PO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. All Li–O bond lengths are 2.03 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.04 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four equivalent LiO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one P5+ atom.
DOI: 10.17188/1277877
title: Materials Data on MnB by Materials Project

description: MnB crystallizes in the tetragonal P4_2/ncm space group. The structure is three-dimensional. Mn3+ is bonded to five equivalent B3- atoms to form a mixture of distorted corner and edge-sharing MnB5 trigonal bipyramids. There are a spread of Mn–B bond distances ranging from 2.03–2.11 Å. B3- is bonded in a 6-coordinate geometry to five equivalent Mn3+ and one B3- atom. The B–B bond length is 1.70 Å.
DOI: 10.17188/1277878
title: Materials Data on Sr3BCNCl2 by Materials Project

description: Sr3BCNCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to two equivalent C4-, one N3-, and three Cl1- atoms to form distorted SrC2NCl3 octahedra that share corners with three equivalent SrCN2Cl3 octahedra and edges with four SrC2NCl3 octahedra. The corner-sharing octahedra tilt angles range from 43–95°. Both Sr–C bond lengths are 2.73 Å. The Sr–N bond length is 2.54 Å. There are two shorter (3.01 Å) and one longer (3.24 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to two equivalent C4- and four Cl1- atoms. Both Sr–C bond lengths are 2.82 Å. There are a spread of Sr–Cl bond distances ranging from 3.05–3.21 Å. In the third Sr2+ site, Sr2+ is bonded to one C4-, two equivalent N3-, and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing SrCN2Cl3 octahedra. The corner-sharing octahedra tilt angles range from 43–95°. The Sr–C bond length is 2.67 Å. Both Sr–N bond lengths are 2.63 Å. There are two shorter (3.10 Å) and one longer (3.16 Å) Sr–Cl bond lengths. B3+ is bonded in a linear geometry to one C4- and one N3- atom. The B–C bond length is 1.44 Å. The B–N bond length is 1.37 Å. C4- is bonded in a 1-coordinate geometry to five Sr2+ and one B3+ atom. N3- is bonded in a 1-coordinate geometry to three Sr2+ and one B3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Sr2+ atoms to form a mixture of distorted edge and corner-sharing ClSr5 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded to five Sr2+ atoms to form a mixture of distorted edge and corner-sharing ClSr5 trigonal bipyramids.
DOI: 10.17188/1277879
title: Materials Data on UO3 by Materials Project

description: UO3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of U–O bond distances ranging from 2.01–2.13 Å. In the second U6+ site, U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.52 Å. In the third U6+ site, U6+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.57 Å. In the fourth U6+ site, U6+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.79–2.65 Å. In the fifth U6+ site, U6+ is bonded to six O2- atoms to form distorted corner-sharing UO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of U–O bond distances ranging from 1.91–2.21 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two U6+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two U6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U6+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two U6+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U6+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three U6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three U6+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three U6+ atoms.
DOI: 10.17188/1277880
title: Materials Data on TlCr4BiO14 (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: 10.17188/1277881
title: Materials Data on RbPO3 by Materials Project

description: RbPO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms.
DOI: 10.17188/1277882
title: Materials Data on ReHgO4 by Materials Project

description: ReHgO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Re6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.78 Å) Re–O bond length. Hg2+ is bonded in a 6-coordinate geometry to one Hg2+ and five O2- atoms. The Hg–Hg bond length is 2.61 Å. There are a spread of Hg–O bond distances ranging from 2.28–3.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and two equivalent Hg2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re6+ and one Hg2+ atom.
DOI: 10.17188/1277883
title: Materials Data on PrCuSO by Materials Project

description: (PrO)CuS is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CuS sheet oriented in the (0, 0, 1) direction and one PrO sheet oriented in the (0, 0, 1) direction. In the CuS sheet, Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.42 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the PrO sheet, Pr3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pr–O bond lengths are 2.35 Å. O2- is bonded to four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.
DOI: 10.17188/1277885
title: Materials Data on CsMnF4 (SG:129) 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: 10.17188/1277886
title: Materials Data on VZn2P2O9 (SG:108) 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: 10.17188/1277887
title: Materials Data on Hf8MnTe6 by Materials Project

description: Hf8MnTe6 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to two equivalent Mn and two equivalent Te atoms. Both Hf–Mn bond lengths are 2.71 Å. Both Hf–Te bond lengths are 3.01 Å. In the second Hf site, Hf is bonded to five Te atoms to form distorted edge-sharing HfTe5 trigonal bipyramids. There are four shorter (2.86 Å) and one longer (2.88 Å) Hf–Te bond lengths. In the third Hf site, Hf is bonded in a 4-coordinate geometry to one Mn and four Te atoms. The Hf–Mn bond length is 3.15 Å. There are a spread of Hf–Te bond distances ranging from 2.98–3.11 Å. In the fourth Hf site, Hf is bonded in a 5-coordinate geometry to two equivalent Mn and three Te atoms. Both Hf–Mn bond lengths are 2.64 Å. There are two shorter (3.00 Å) and one longer (3.02 Å) Hf–Te bond lengths. In the fifth Hf site, Hf is bonded in a 5-coordinate geometry to one Mn and four equivalent Te atoms. The Hf–Mn bond length is 2.75 Å. All Hf–Te bond lengths are 2.97 Å. Mn is bonded in a 9-coordinate geometry to nine Hf atoms. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Hf atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the third Te site, Te is bonded to six Hf atoms to form a mixture of distorted edge, corner, and face-sharing TeHf6 pentagonal pyramids.
DOI: 10.17188/1277888
title: Materials Data on K2UI5 by Materials Project

description: K2UI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.63–3.99 Å. U3+ is bonded to seven I1- atoms to form distorted edge-sharing UI7 pentagonal bipyramids. There are a spread of U–I bond distances ranging from 3.18–3.29 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent U3+ atoms. In the second I1- site, I1- is bonded to four equivalent K1+ and one U3+ atom to form a mixture of distorted corner, edge, and face-sharing IK4U trigonal bipyramids. In the third I1- site, I1- is bonded to four equivalent K1+ and one U3+ atom to form a mixture of distorted corner, edge, and face-sharing IK4U trigonal bipyramids. In the fourth I1- site, I1- is bonded to four equivalent K1+ and one U3+ atom to form a mixture of distorted corner and edge-sharing IK4U trigonal bipyramids.
DOI: 10.17188/1277889
title: Materials Data on CsUVO6 (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: 10.17188/1277890
title: Materials Data on Na2AlNiF7 (SG:74) 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