cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1678666
title: Materials Data on AlCdCu3Se4 by Materials Project

description: Cu3CdAlSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent AlSe4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent AlSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cd–Se bond lengths are 2.66 Å. Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Al–Se bond lengths are 2.42 Å. Se2- is bonded in a distorted pentagonal planar geometry to three equivalent Cu1+, one Cd2+, and one Al3+ atom.
DOI: 10.17188/1678668
title: Materials Data on LiMo4P7O24 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: 10.17188/1678669
title: Materials Data on LuIn2Pd by Materials Project

description: LuPdIn2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 2-coordinate geometry to four Pd and nine In atoms. There are a spread of Lu–Pd bond distances ranging from 3.05–3.65 Å. There are a spread of Lu–In bond distances ranging from 3.11–3.44 Å. In the second Lu site, Lu is bonded in a 3-coordinate geometry to four Pd and eight In atoms. There are a spread of Lu–Pd bond distances ranging from 3.02–3.25 Å. There are a spread of Lu–In bond distances ranging from 3.16–3.53 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to four equivalent Pd and eight In atoms. All Lu–Pd bond lengths are 3.21 Å. There are four shorter (3.26 Å) and four longer (3.32 Å) Lu–In bond lengths. In the fourth Lu site, Lu is bonded in a distorted square co-planar geometry to four equivalent Pd and eight In atoms. All Lu–Pd bond lengths are 2.92 Å. There are four shorter (3.32 Å) and four longer (3.35 Å) Lu–In bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four Lu and six In atoms. There are a spread of Pd–In bond distances ranging from 2.77–2.89 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to two equivalent Lu and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.79–2.84 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Lu and five In atoms. There are a spread of Pd–In bond distances ranging from 2.80–2.85 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Lu, three Pd, and two equivalent In atoms. Both In–In bond lengths are 3.15 Å. In the second In site, In is bonded in a 3-coordinate geometry to five Lu and three Pd atoms. In the third In site, In is bonded in a 7-coordinate geometry to four Lu, three Pd, and one In atom. In the fourth In site, In is bonded in a 3-coordinate geometry to two equivalent Lu and three Pd atoms.
DOI: 10.17188/1678670
title: Materials Data on Dy2(Ni2B)5 by Materials Project

description: Dy2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 2-coordinate geometry to fourteen Ni and five B atoms. There are a spread of Dy–Ni bond distances ranging from 2.80–3.16 Å. There are a spread of Dy–B bond distances ranging from 2.72–3.03 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Dy–Ni bond distances ranging from 2.76–3.34 Å. There are two shorter (2.74 Å) and one longer (2.86 Å) Dy–B bond lengths. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.96–2.06 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.14 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.10 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.06 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.92–2.19 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to two Dy and four B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.15 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to three Dy and four B atoms. There are two shorter (2.05 Å) and two longer (2.09 Å) Ni–B bond lengths. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.09 Å. In the ninth Ni site, Ni is bonded in a 2-coordinate geometry to four Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.13 Å. In the tenth Ni site, Ni is bonded in a 1-coordinate geometry to three equivalent Dy and two B atoms. There are one shorter (2.01 Å) and one longer (2.22 Å) Ni–B bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two equivalent Dy, six Ni, and one B atom. The B–B bond length is 1.73 Å. In the second B site, B is bonded in a 8-coordinate geometry to one Dy, six Ni, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to two equivalent Dy, six Ni, and one B atom. The B–B bond length is 1.90 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to one Dy and seven Ni atoms. In the fifth B site, B is bonded in a 9-coordinate geometry to two equivalent Dy, six Ni, and one B atom.
DOI: 10.17188/1678672
title: Materials Data on Ag3Cl by Materials Project

description: Ag3Cl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to eight equivalent Ag and four equivalent Cl atoms. There are a spread of Ag–Ag bond distances ranging from 2.91–3.36 Å. There are two shorter (3.08 Å) and two longer (3.14 Å) Ag–Cl bond lengths. In the second Ag site, Ag is bonded in a 12-coordinate geometry to eight equivalent Ag and four equivalent Cl atoms. There are a spread of Ag–Ag bond distances ranging from 2.91–3.36 Å. There are two shorter (3.08 Å) and two longer (3.14 Å) Ag–Cl bond lengths. Cl is bonded to twelve Ag atoms to form a mixture of distorted face and corner-sharing ClAg12 cuboctahedra.
DOI: 10.17188/1678673
title: Materials Data on LiNiPO4 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: 10.17188/1678674
title: Materials Data on LiB6S4(Cl3O4)2 by Materials Project

description: Li(SO2)4(BCl)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve chloroborane molecules and one Li(SO2)4 cluster. In the Li(SO2)4 cluster, Li1+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.28 Å. There are four inequivalent S+0.75+ sites. In the first S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the third S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the fourth S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one S+0.75+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S+0.75+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S+0.75+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+0.75+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S+0.75+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S+0.75+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S+0.75+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S+0.75+ atom.
DOI: 10.17188/1678675
title: Materials Data on Co2OF3 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: 10.17188/1678676
title: Materials Data on H11C2N11O3 by Materials Project

description: CN6H9CN5O2H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 5-nitro-2h-tetrazole molecules, two dihydrazinylmethylhydrazine molecules, and two water molecules.
DOI: 10.17188/1678677
title: Materials Data on Tl2MoO4 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: 10.17188/1678678
title: Materials Data on DyNi4B by Materials Project

description: DyNi4B crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Dy–Ni bond lengths are 2.88 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to twelve Ni and six equivalent B atoms. All Dy–Ni bond lengths are 2.88 Å. All Dy–B bond lengths are 2.88 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.49–2.88 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Dy, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Dy, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Dy and six Ni atoms.
DOI: 10.17188/1678679
title: Materials Data on CaMnN2 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: 10.17188/1678680
title: Materials Data on Tm4CoB13 by Materials Project

description: Tm4CoB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tm3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Tm–B bond distances ranging from 2.54–2.88 Å. Co3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Co–B bond lengths are 2.15 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Tm3+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.10 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Tm3+ and three B+1.15- atoms. There is two shorter (1.77 Å) and one longer (1.85 Å) B–B bond length. In the third B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Tm3+, one Co3+, and four B+1.15- atoms. Both B–B bond lengths are 1.79 Å.
DOI: 10.17188/1678681
title: Materials Data on Fe2ClO3 by Materials Project

description: Fe2O3Cl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent O atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.03 Å. In the second Fe site, Fe is bonded to four equivalent O and two equivalent Cl atoms to form distorted edge-sharing FeCl2O4 octahedra. All Fe–O bond lengths are 1.97 Å. Both Fe–Cl bond lengths are 2.51 Å. O is bonded in a trigonal non-coplanar geometry to three Fe atoms. Cl is bonded in a 3-coordinate geometry to three equivalent Fe atoms.
DOI: 10.17188/1678957
title: Materials Data on CoAgPO4 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: 10.17188/1678959
title: Materials Data on ScTiO3 by Materials Project

description: ScTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sc2+ is bonded to six equivalent O2- atoms to form distorted ScO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent ScO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (2.07 Å) and three longer (2.21 Å) Sc–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with nine equivalent ScO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (2.03 Å) and three longer (2.11 Å) Ti–O bond lengths. O2- is bonded to two equivalent Sc2+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OSc2Ti2 trigonal pyramids.
DOI: 10.17188/1678960
title: Materials Data on Sc5IrCl9 by Materials Project

description: Sc5IrCl9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Sc sites. In the first Sc site, Sc is bonded to one Ir and five Cl atoms to form distorted ScIrCl5 octahedra that share corners with three ScIr3Cl3 octahedra and edges with six ScIrCl5 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. The Sc–Ir bond length is 2.59 Å. There are a spread of Sc–Cl bond distances ranging from 2.55–2.95 Å. In the second Sc site, Sc is bonded to six Cl atoms to form a mixture of edge and corner-sharing ScCl6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–Cl bond distances ranging from 2.41–2.65 Å. In the third Sc site, Sc is bonded to three equivalent Ir and three Cl atoms to form a mixture of distorted edge and corner-sharing ScIr3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are one shorter (2.70 Å) and two longer (2.71 Å) Sc–Ir bond lengths. There are a spread of Sc–Cl bond distances ranging from 2.64–2.71 Å. In the fourth Sc site, Sc is bonded to one Ir and five Cl atoms to form ScIrCl5 octahedra that share corners with two ScIr3Cl3 octahedra and edges with six ScIrCl5 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. The Sc–Ir bond length is 2.62 Å. There are a spread of Sc–Cl bond distances ranging from 2.60–2.70 Å. In the fifth Sc site, Sc is bonded to one Ir and five Cl atoms to form distorted ScIrCl5 octahedra that share corners with three ScIr3Cl3 octahedra and edges with six ScIrCl5 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. The Sc–Ir bond length is 2.58 Å. There are a spread of Sc–Cl bond distances ranging from 2.54–2.94 Å. Ir is bonded to six Sc atoms to form distorted edge-sharing IrSc6 octahedra. There are nine inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Cl site, Cl is bonded in a water-like geometry to two Sc atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Sc atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the fifth Cl site, Cl is bonded in a T-shaped geometry to three Sc atoms. In the sixth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the seventh Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the eighth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the ninth Cl site, Cl is bonded in a water-like geometry to two equivalent Sc atoms.
DOI: 10.17188/1678962
title: Materials Data on NaUF6 by Materials Project

description: NaUF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent UF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.34 Å. U5+ is bonded to six equivalent F1- atoms to form UF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–F bond lengths are 2.09 Å. F1- is bonded in a linear geometry to one Na1+ and one U5+ atom.
DOI: 10.17188/1678963
title: Materials Data on Nb12Al3Ge by Materials Project

description: Nb12Al3Ge crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Ge atoms. There are two shorter (2.60 Å) and eight longer (3.18 Å) Nb–Nb bond lengths. Both Nb–Al bond lengths are 2.91 Å. Both Nb–Ge bond lengths are 2.91 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are one shorter (2.60 Å) and eight longer (3.19 Å) Nb–Nb bond lengths. All Nb–Al bond lengths are 2.91 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.59–3.18 Å. All Nb–Al bond lengths are 2.91 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Ge atoms. There are two shorter (2.60 Å) and four longer (3.18 Å) Nb–Nb bond lengths. Both Nb–Al bond lengths are 2.90 Å. Both Nb–Ge bond lengths are 2.91 Å. In the fifth Nb site, Nb is bonded in a 3-coordinate geometry to ten Nb, three Al, and one Ge atom. Both Nb–Nb bond lengths are 2.60 Å. All Nb–Al bond lengths are 2.91 Å. The Nb–Ge bond length is 2.90 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra, faces with four equivalent AlNb12 cuboctahedra, and faces with four equivalent GeNb12 cuboctahedra. In the second Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with two equivalent GeNb12 cuboctahedra, edges with four equivalent AlNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra. Ge is bonded to twelve Nb atoms to form GeNb12 cuboctahedra that share edges with two equivalent AlNb12 cuboctahedra, edges with four equivalent GeNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra.
DOI: 10.17188/1678964
title: Materials Data on TaMnRe2 by Materials Project

description: TaRe2Mn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaRe2Mn ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Re atoms. Both Ta–Re bond lengths are 2.32 Å. Re is bonded in a linear geometry to one Ta and one Mn atom. The Re–Mn bond length is 2.62 Å. Mn is bonded in a linear geometry to two equivalent Re atoms.
DOI: 10.17188/1678965
title: Materials Data on CdS by Materials Project

description: CdS is Halite, Rock Salt structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing CdS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.75 Å) and four longer (2.76 Å) Cd–S bond lengths. S2- is bonded to six equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1678966
title: Materials Data on Sr2MgTl by Materials Project

description: Sr2MgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All Sr–Mg bond lengths are 3.57 Å. All Sr–Tl bond lengths are 3.57 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.