cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.21587430.v10
title: ERA5 reanalysis dataset

description: European Centre for Medium-Range Weather Forecast’s ERA5 reanalysis dataset
DOI: 10.26249/fk2/qbsvqj/1dbv3b
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DOI: 10.17188/1666734
title: Materials Data on Rb3Pt by Materials Project

description: Rb3Pt is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded in a distorted square co-planar geometry to four equivalent Pt atoms. All Rb–Pt bond lengths are 3.89 Å. Pt is bonded to twelve equivalent Rb atoms to form a mixture of corner and face-sharing PtRb12 cuboctahedra.
DOI: 10.17188/1666735
title: Materials Data on YPRu2C by Materials Project

description: YRu2CP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to four equivalent C4- and three equivalent P3- atoms. All Y–C bond lengths are 2.64 Å. There are one shorter (3.06 Å) and two longer (3.12 Å) Y–P bond lengths. Ru2+ is bonded in a distorted single-bond geometry to one C4- and three equivalent P3- atoms. The Ru–C bond length is 1.87 Å. There are one shorter (2.43 Å) and two longer (2.47 Å) Ru–P bond lengths. C4- is bonded to four equivalent Y3+ and two equivalent Ru2+ atoms to form a mixture of edge and corner-sharing CY4Ru2 octahedra. The corner-sharing octahedral tilt angles are 21°. P3- is bonded in a 9-coordinate geometry to three equivalent Y3+ and six equivalent Ru2+ atoms.
DOI: 10.17188/1666736
title: Materials Data on Tb3(Ge3Pt2)2 by Materials Project

description: Tb3(Pt2Ge3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Tb–Pt bond distances ranging from 3.22–3.28 Å. There are a spread of Tb–Ge bond distances ranging from 3.05–3.57 Å. In the second Tb site, Tb is bonded in a 2-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Tb–Pt bond distances ranging from 3.29–3.36 Å. There are a spread of Tb–Ge bond distances ranging from 3.25–3.44 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to six Pt and nine Ge atoms. There are four shorter (3.31 Å) and two longer (3.40 Å) Tb–Pt bond lengths. There are a spread of Tb–Ge bond distances ranging from 3.19–3.45 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to five Tb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.70 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to four Tb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.45–2.52 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to five Tb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.69 Å. In the fourth Pt site, Pt is bonded in a 5-coordinate geometry to four Tb and five Ge atoms. There are one shorter (2.42 Å) and four longer (2.53 Å) Pt–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Tb and four Pt atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Tb, three Pt, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the third Ge site, Ge is bonded in a distorted trigonal planar geometry to five Tb and three Pt atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Tb, three Pt, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Tb and three Pt atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to four Tb and four Pt atoms.
DOI: 10.17188/1666737
title: Materials Data on LiCr3O6 by Materials Project

description: LiCr2O4CrO2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two chromium molecules; four water molecules; and one LiCr2O4 sheet oriented in the (0, 0, 1) direction. In the LiCr2O4 sheet, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.94 Å. Cr+3.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cr–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to one Li1+, one Cr+3.67+, and one O2- atom. The O–O bond length is 1.49 Å.
DOI: 10.17188/1666738
title: Materials Data on GdCo9Si4 by Materials Project

description: GdCo9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Gd–Si bond lengths are 3.22 Å. There are three inequivalent Co+1.44+ sites. In the first Co+1.44+ site, Co+1.44+ is bonded in a 6-coordinate geometry to two equivalent Co+1.44+ and four equivalent Si4- atoms. Both Co–Co bond lengths are 2.30 Å. There are two shorter (2.46 Å) and two longer (2.52 Å) Co–Si bond lengths. In the second Co+1.44+ site, Co+1.44+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.42 Å) Co–Si bond lengths. In the third Co+1.44+ site, Co+1.44+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms. All Co–Si bond lengths are 2.32 Å. Si4- is bonded in a 12-coordinate geometry to two equivalent Gd3+, nine Co+1.44+, and one Si4- atom. The Si–Si bond length is 2.79 Å.
DOI: 10.17188/1666739
title: Materials Data on Hf2AlSi by Materials Project

description: Hf2AlSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to three equivalent Al and four equivalent Si atoms. There are one shorter (2.78 Å) and two longer (2.95 Å) Hf–Al bond lengths. All Hf–Si bond lengths are 2.77 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Al and three equivalent Si atoms. All Hf–Al bond lengths are 2.78 Å. There are one shorter (2.77 Å) and two longer (2.96 Å) Hf–Si bond lengths. Al is bonded in a 9-coordinate geometry to seven Hf and two equivalent Si atoms. Both Al–Si bond lengths are 2.48 Å. Si is bonded in a 9-coordinate geometry to seven Hf and two equivalent Al atoms.
DOI: 10.17188/1666741
title: Materials Data on SrLi4La15(CoO8)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: 10.17188/1666742
title: Materials Data on SrH2(CO2)2 by Materials Project

description: Sr(HCOO)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.97 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C2+ atom.
DOI: 10.17188/1666743
title: Materials Data on Ho3(SiNi3)2 by Materials Project

description: Ho3(Ni3Si)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.81 Å) and four longer (2.92 Å) Ho–Ni bond lengths. All Ho–Si bond lengths are 3.10 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Ho, four equivalent Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.52 Å. Both Ni–Si bond lengths are 2.40 Å. Si is bonded to six equivalent Ho and six equivalent Ni atoms to form a mixture of corner and face-sharing SiHo6Ni6 cuboctahedra.
DOI: 10.17188/1666744
title: Materials Data on Ce2ZnSb4 by Materials Project

description: Ce2ZnSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.24 Å) and four longer (3.31 Å) Ce–Sb bond lengths. Zn2+ is bonded to four equivalent Sb2- atoms to form corner-sharing ZnSb4 tetrahedra. All Zn–Sb bond lengths are 2.72 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.14 Å. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four equivalent Ce3+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1666745
title: Materials Data on Li6V3P8O29 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: 10.17188/1666746
title: Materials Data on Na5NiO4 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: 10.17188/1666747
title: Materials Data on RbAg(PO3)2 by Materials Project

description: RbAg(PO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.38 Å. Ag1+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one AgO5 trigonal bipyramid. There are a spread of Ag–O bond distances ranging from 2.36–2.65 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 two equivalent PO4 tetrahedra and corners with three equivalent AgO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and corners with two equivalent AgO5 trigonal bipyramids. 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 one Rb1+, two equivalent Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms.
DOI: 10.17188/1666748
title: Materials Data on Li7(NiO2)9 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: 10.17188/1666749
title: Materials Data on NaPO6 by Materials Project

description: NaPO6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four NaPO6 ribbons oriented in the (0, 1, 0) direction. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.75 Å. P is bonded in a trigonal planar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.49–1.51 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the second O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom.
DOI: 10.17188/1666750
title: Materials Data on K3V2O12 by Materials Project

description: K3V2O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.82–3.26 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.82–3.16 Å. In the third K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.69–3.17 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of V–O bond distances ranging from 1.66–2.54 Å. In the second V site, V is bonded in a 2-coordinate geometry to seven O atoms. There are a spread of V–O bond distances ranging from 1.65–2.64 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K, two V, and one O atom. The O–O bond length is 1.44 Å. In the second O site, O is bonded in a linear geometry to two K atoms. In the third O site, O is bonded in a 5-coordinate geometry to two K, two V, and one O atom. The O–O bond length is 1.45 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two K, one V, and one O atom. The O–O bond length is 1.40 Å. In the sixth O site, O is bonded in a water-like geometry to two V atoms. In the seventh O site, O is bonded in a 1-coordinate geometry to two K, one V, and one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. The O–O bond length is 1.43 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to three K and one V atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three K and one V atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom.
DOI: 10.17188/1666751
title: Materials Data on H6C(NO)2 by Materials Project

description: NH4CH2NO2 crystallizes in the orthorhombic Ibam space group. The structure is zero-dimensional and consists of eight ammonium molecules and eight carbamic acid molecules.
DOI: 10.17188/1666752
title: Materials Data on SbPd3 by Materials Project

description: Pd3Sb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pd is bonded to eight equivalent Pd and four equivalent Sb atoms to form PdSb4Pd8 cuboctahedra that share corners with four equivalent SbPd12 cuboctahedra, corners with fourteen equivalent PdSb4Pd8 cuboctahedra, edges with six equivalent SbPd12 cuboctahedra, edges with twelve equivalent PdSb4Pd8 cuboctahedra, faces with four equivalent SbPd12 cuboctahedra, and faces with sixteen equivalent PdSb4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.86–2.88 Å. There are two shorter (2.86 Å) and two longer (2.88 Å) Pd–Sb bond lengths. Sb is bonded to twelve equivalent Pd atoms to form SbPd12 cuboctahedra that share corners with six equivalent SbPd12 cuboctahedra, corners with twelve equivalent PdSb4Pd8 cuboctahedra, edges with eighteen equivalent PdSb4Pd8 cuboctahedra, faces with eight equivalent SbPd12 cuboctahedra, and faces with twelve equivalent PdSb4Pd8 cuboctahedra.
DOI: 10.17188/1666753
title: Materials Data on K2LiNiF6 by Materials Project

description: K2LiNiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent NiF6 octahedra. All K–F bond lengths are 2.84 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.10 Å. Ni3+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–F bond lengths are 1.91 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Ni3+ atom.
DOI: 10.17188/1666754
title: Materials Data on TmGeAu by Materials Project

description: TmAuGe crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ge atoms. There are three shorter (2.98 Å) and three longer (3.32 Å) Tm–Au bond lengths. There are three shorter (2.96 Å) and three longer (3.34 Å) Tm–Ge bond lengths. Au is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Ge atoms. There are three shorter (2.64 Å) and one longer (2.99 Å) Au–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Au atoms.
DOI: 10.17188/1666755
title: Materials Data on LiMn2O2F3 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: 10.17188/1666756
title: Materials Data on K2TaAgCl6 by Materials Project

description: K2TaAgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent TaCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All K–Cl bond lengths are 3.68 Å. Ta3+ is bonded to six equivalent Cl1- atoms to form TaCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Cl bond lengths are 2.48 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent TaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.72 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Ta3+, and one Ag1+ atom.