cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685583
title: Materials Data on TbZr6(PO4)9 by Materials Project

description: TbZr6(PO4)9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Tb3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Tb–O bond lengths are 2.38 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.24 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–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 corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.
DOI: 10.17188/1685584
title: Materials Data on Ti2IrRu by Materials Project

description: Ti2RuIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2RuIr ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Ru and one Ir atom. The Ti–Ru bond length is 2.18 Å. The Ti–Ir bond length is 2.27 Å. Ru is bonded in a linear geometry to two equivalent Ti atoms. Ir is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1685585
title: Materials Data on SmAl4 by Materials Project

description: Al4Sm crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to thirteen Al atoms. There are a spread of Sm–Al bond distances ranging from 3.12–3.20 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to three equivalent Sm and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.93 Å. In the second Al site, Al is bonded in a 6-coordinate geometry to four equivalent Sm and two equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm and six equivalent Al atoms.
DOI: 10.17188/1685586
title: Materials Data on Li12VCo3P4(CO7)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: 10.17188/1685587
title: Materials Data on Y2ZnHg by Materials Project

description: Y2HgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Zn atoms. All Y–Hg bond lengths are 3.18 Å. All Y–Zn bond lengths are 3.18 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Y atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1685588
title: Materials Data on U2Co3Si by Materials Project

description: U2Co3Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U is bonded in a 9-coordinate geometry to one U, nine equivalent Co, and three equivalent Si atoms. The U–U bond length is 2.69 Å. There are three shorter (2.83 Å) and six longer (2.90 Å) U–Co bond lengths. All U–Si bond lengths are 3.01 Å. Co is bonded to six equivalent U, four equivalent Co, and two equivalent Si atoms to form CoU6Co4Si2 cuboctahedra that share corners with four equivalent SiU6Co6 cuboctahedra, corners with fourteen equivalent CoU6Co4Si2 cuboctahedra, edges with six equivalent CoU6Co4Si2 cuboctahedra, faces with six equivalent SiU6Co6 cuboctahedra, and faces with twelve equivalent CoU6Co4Si2 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.57 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.39 Å. Si is bonded to six equivalent U and six equivalent Co atoms to form SiU6Co6 cuboctahedra that share corners with twelve equivalent CoU6Co4Si2 cuboctahedra, edges with six equivalent SiU6Co6 cuboctahedra, faces with two equivalent SiU6Co6 cuboctahedra, and faces with eighteen equivalent CoU6Co4Si2 cuboctahedra.
DOI: 10.17188/1685589
title: Materials Data on Te4As2I2O by Materials Project

description: As2Te3TeOI2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one TeOI2 cluster and one As2Te3 sheet oriented in the (0, 0, 1) direction. In the TeOI2 cluster, Te+2.50+ is bonded in a distorted single-bond geometry to one O2- and two I1- atoms. The Te–O bond length is 1.82 Å. There are one shorter (2.83 Å) and one longer (2.84 Å) Te–I bond lengths. O2- is bonded in a single-bond geometry to one Te+2.50+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the As2Te3 sheet, there are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a distorted T-shaped geometry to three Te+2.50+ atoms. There are two shorter (2.64 Å) and one longer (2.67 Å) As–Te bond lengths. In the second As3- site, As3- is bonded in a 3-coordinate geometry to three Te+2.50+ atoms. There are a spread of As–Te bond distances ranging from 2.64–2.66 Å. There are three inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ is bonded in an L-shaped geometry to two As3- atoms. In the second Te+2.50+ site, Te+2.50+ is bonded in a water-like geometry to two As3- atoms. In the third Te+2.50+ site, Te+2.50+ is bonded in a water-like geometry to two As3- atoms.
DOI: 10.17188/1685591
title: Materials Data on Fe10O9F11 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: 10.17188/1685592
title: Materials Data on NaMgN 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: 10.17188/1685593
title: Materials Data on V3(Co10B3)2 by Materials Project

description: V3(Co10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All V–Co bond lengths are 2.50 Å. In the second V site, V is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All V–Co bond lengths are 2.35 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to one V and three equivalent B atoms to form a mixture of edge and corner-sharing CoVB3 tetrahedra. All Co–B bond lengths are 2.08 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to one V and two equivalent B atoms. Both Co–B bond lengths are 2.07 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.
DOI: 10.17188/1685594
title: Materials Data on Cr5(SiN3)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: 10.17188/1685595
title: Materials Data on K2RbNa by Materials Project

description: RbK2Na crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two RbK2Na ribbons oriented in the (0, 1, 0) direction. Rb is bonded in a linear geometry to two equivalent K atoms. Both Rb–K bond lengths are 4.70 Å. K is bonded in a linear geometry to one Rb and one Na atom. The K–Na bond length is 3.77 Å. Na is bonded in a linear geometry to two equivalent K atoms.
DOI: 10.17188/1685596
title: Materials Data on Cs2TlCuCl6 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: 10.17188/1685597
title: Materials Data on Li2Co3NiO8 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: 10.17188/1685598
title: Materials Data on YTh(BRh)8 by Materials Project

description: ThY(RhB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (3.02 Å) and eight longer (3.20 Å) Th–Rh bond lengths. There are eight shorter (3.05 Å) and four longer (3.19 Å) Th–B bond lengths. Y is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.99 Å) and eight longer (3.19 Å) Y–Rh bond lengths. There are eight shorter (3.05 Å) and four longer (3.18 Å) Y–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Y, and five B atoms. There are four shorter (2.23 Å) and one longer (2.30 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.23–2.26 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Y, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the second B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.80 Å.
DOI: 10.5281/zenodo.4485870
title: Supplementary data for the article: Parental age does not influence offspring telomeres during early life in common gulls (Larus canus)

description: R code and data for generating supplementary figures and tables for the article "Parental age does not influence offspring telomeres during early life in common gulls (Larus canus)"
DOI: 10.17188/1685599
title: Materials Data on Ba3B3Pb2ClO9 by Materials Project

description: Ba3B3Pb2O9Cl crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.91 Å. Both Ba–Cl bond lengths are 3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.93 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.21 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. Pb2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.14 Å. There are one shorter (3.16 Å) and one longer (3.35 Å) Pb–Cl bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one B3+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one B3+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one B3+, and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one B3+, and two equivalent Pb2+ atoms. Cl1- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Pb2+ atoms.
DOI: 10.17188/1685600
title: Materials Data on Hg3(SCl)2 by Materials Project

description: Hg3S2Cl2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two S2- and two equivalent Cl1- atoms. There are one shorter (2.36 Å) and one longer (2.44 Å) Hg–S bond lengths. Both Hg–Cl bond lengths are 3.12 Å. In the second Hg2+ site, Hg2+ is bonded to two S2- and four equivalent Cl1- atoms to form a mixture of edge and corner-sharing HgS2Cl4 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.37 Å) and one longer (2.45 Å) Hg–S bond lengths. All Hg–Cl bond lengths are 3.28 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to two equivalent S2- and two Cl1- atoms. Both Hg–S bond lengths are 2.78 Å. There are one shorter (2.45 Å) and one longer (2.55 Å) Hg–Cl bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Hg2+ atoms to form distorted SHg4 trigonal pyramids that share corners with two equivalent ClHg5 square pyramids, corners with two equivalent SHg4 trigonal pyramids, and edges with two equivalent ClHg5 square pyramids. In the second S2- site, S2- is bonded in an L-shaped geometry to two Hg2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Cl1- site, Cl1- is bonded to five Hg2+ atoms to form distorted ClHg5 square pyramids that share corners with four equivalent ClHg5 square pyramids, corners with two equivalent SHg4 trigonal pyramids, edges with four equivalent ClHg5 square pyramids, and edges with two equivalent SHg4 trigonal pyramids.
DOI: 10.17188/1685602
title: Materials Data on Y5Be6Fe3(SiO5)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: 10.17188/1685603
title: Materials Data on Fe(AsO2)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: 10.17188/1685604
title: Materials Data on ThV2TeO12 by Materials Project

description: ThV2TeO12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.31–2.63 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.64–2.08 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.69–1.79 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.89–1.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a distorted water-like geometry to one Th, one V, and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to one V and one Te atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one V atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one V atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Th and one Te atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Th, one V, and one Te atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one V atom. In the ninth O site, O is bonded in a single-bond geometry to one Th atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Th, one V, and one Te atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one V and one Te atom. In the twelfth O site, O is bonded in a single-bond geometry to one Th atom.
DOI: 10.17188/1685605
title: Materials Data on AmO2 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: 10.17188/1685606
title: Materials Data on MnVHPbO5 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: 10.17188/1685607
title: Materials Data on NaCuMoO5 by Materials Project

description: NaMoCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.91 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mo–O bond distances ranging from 1.75–1.91 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent MoO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mo6+, and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mo6+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1685608
title: Materials Data on La6Co(SiS7)2 by Materials Project

description: La6Co(SiS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.83–3.29 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.12 Å. Co2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.51 Å) and three longer (2.60 Å) Co–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Co2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Co2+ atom.
DOI: 10.17188/1685609
title: Materials Data on Fe2PClO4 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: 10.17188/1685610
title: Materials Data on Li4V3Sn3(TeO8)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