cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280109
title: Materials Data on Ba2Tl(NO2)5 by Materials Project

description: Ba2TlN4O9NO crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional and consists of four nitroxyl molecules and one Ba2TlN4O9 framework. In the Ba2TlN4O9 framework, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–2.98 Å. Tl1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.44 Å) and one longer (2.97 Å) Tl–O bond lengths. There are four inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Tl1+, and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one N3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom.
DOI: 10.17188/1280111
title: Materials Data on Sr11In7 by Materials Project

description: Sr11In7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted square co-planar geometry to one Sr and four In atoms. The Sr–Sr bond length is 4.22 Å. There are two shorter (3.43 Å) and two longer (3.62 Å) Sr–In bond lengths. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six In atoms. There are three shorter (3.58 Å) and three longer (3.63 Å) Sr–In bond lengths. In the third Sr site, Sr is bonded in a distorted octahedral geometry to six equivalent In atoms. All Sr–In bond lengths are 3.90 Å. In the fourth Sr site, Sr is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to nine Sr atoms. In the second In site, In is bonded in a 9-coordinate geometry to six Sr and three equivalent In atoms. All In–In bond lengths are 3.07 Å.
DOI: 10.17188/1280114
title: Materials Data on Nd11In9Pd4 by Materials Project

description: Nd11Pd4In9 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Nd sites. In the first Nd site, Nd is bonded in a 9-coordinate geometry to four equivalent Pd and five In atoms. All Nd–Pd bond lengths are 3.10 Å. There are one shorter (3.14 Å) and four longer (3.39 Å) Nd–In bond lengths. In the second Nd site, Nd is bonded in a 8-coordinate geometry to two equivalent Pd and six In atoms. Both Nd–Pd bond lengths are 2.91 Å. There are a spread of Nd–In bond distances ranging from 3.32–3.50 Å. In the third Nd site, Nd is bonded in a 9-coordinate geometry to four equivalent Pd and five In atoms. All Nd–Pd bond lengths are 3.12 Å. There are one shorter (3.15 Å) and four longer (3.39 Å) Nd–In bond lengths. In the fourth Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.38 Å) and four longer (3.53 Å) Nd–In bond lengths. In the fifth Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Nd–In bond lengths are 3.32 Å. Pd is bonded in a 8-coordinate geometry to six Nd and two In atoms. There are one shorter (3.15 Å) and one longer (3.22 Å) Pd–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Nd, one Pd, and one In atom. The In–In bond length is 3.29 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Nd, one Pd, and one In atom. The In–In bond length is 3.20 Å. In the third In site, In is bonded in a square co-planar geometry to four Nd atoms.
DOI: 10.17188/1280115
title: Materials Data on KLa(PO3)4 by Materials Project

description: KLa(PO3)4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.09 Å. La3+ is bonded to six O2- atoms to form distorted LaO6 pentagonal pyramids that share corners with six PO4 tetrahedra. There are two shorter (2.35 Å) and four longer (2.45 Å) La–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 a cornercorner with one LaO6 pentagonal pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LaO6 pentagonal pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one La3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one La3+, and one P5+ atom.
DOI: 10.17188/1280117
title: Materials Data on Al2O3 by Materials Project

description: Al2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. In the second Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.87–2.14 Å. In the third Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.87–2.13 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four Al3+ atoms. In the second O2- site, O2- is bonded to four Al3+ atoms to form corner-sharing OAl4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded to four Al3+ atoms to form corner-sharing OAl4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms.
DOI: 10.17188/1280118
title: Materials Data on RbVSO6 by Materials Project

description: RbVSO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.22 Å. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.09 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+, one V5+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V5+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom.
DOI: 10.17188/1280119
title: Materials Data on K2Zn(CN)4 by Materials Project

description: K2Zn(CN)4 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of one K(CN)2 framework and eight zinc molecules. In the K(CN)2 framework, K1+ is bonded to six equivalent N3- atoms to form edge-sharing KN6 octahedra. All K–N bond lengths are 2.94 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded to three equivalent K1+ and one C2+ atom to form a mixture of distorted corner and edge-sharing NK3C tetrahedra.
DOI: 10.17188/1280120
title: Materials Data on Sr11In3Ga4 by Materials Project

description: Sr11In3Ga4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted square co-planar geometry to one Sr, two equivalent In, and two equivalent Ga atoms. The Sr–Sr bond length is 4.14 Å. Both Sr–In bond lengths are 3.55 Å. Both Sr–Ga bond lengths are 3.44 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent In and three equivalent Ga atoms. All Sr–In bond lengths are 3.59 Å. All Sr–Ga bond lengths are 3.39 Å. In the third Sr site, Sr is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms. In the fourth Sr site, Sr is bonded in an octahedral geometry to six equivalent In atoms. All Sr–In bond lengths are 3.79 Å. In is bonded in a 9-coordinate geometry to nine Sr atoms. Ga is bonded in a 9-coordinate geometry to six Sr and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.78 Å.
DOI: 10.17188/1280121
title: Materials Data on FeCuC5N6O (SG:107) 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: 10.17188/1280123
title: Materials Data on Ce2InCuSe5 by Materials Project

description: Ce2CuInSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.01–3.25 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.03–3.29 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent InSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–73°. There are a spread of Cu–Se bond distances ranging from 2.41–2.61 Å. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent CuSe4 tetrahedra and edges with two equivalent InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.71–2.91 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ce3+ and two equivalent In3+ atoms to form distorted SeCe3In2 trigonal bipyramids that share corners with two equivalent SeCe4In square pyramids, corners with nine SeCe3In2 trigonal bipyramids, edges with three equivalent SeCe4In square pyramids, and edges with six SeCe3In2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Ce3+ and two equivalent In3+ atoms to form distorted SeCe3In2 trigonal bipyramids that share corners with eleven SeCe3In2 trigonal bipyramids, edges with four equivalent SeCe4In square pyramids, and edges with three SeCe3In2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to four Ce3+ and one In3+ atom to form distorted SeCe4In square pyramids that share corners with six SeCe3In2 trigonal bipyramids, edges with two equivalent SeCe4In square pyramids, and edges with nine SeCe3In2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to four Ce3+ and one Cu1+ atom to form distorted SeCe4Cu trigonal bipyramids that share corners with four equivalent SeCe4In square pyramids, corners with six SeCe3In2 trigonal bipyramids, edges with two equivalent SeCe4In square pyramids, and edges with five SeCe3In2 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ce3+, three equivalent Cu1+, and one In3+ atom.
DOI: 10.17188/1280124
title: Materials Data on CeIn4Pd by Materials Project

description: CePdIn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to two equivalent Pd and thirteen In atoms. Both Ce–Pd bond lengths are 3.55 Å. There are a spread of Ce–In bond distances ranging from 3.18–3.77 Å. Pd is bonded in a 7-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.68–2.84 Å. There are three inequivalent In sites. In the first In site, In is bonded in a distorted q6 geometry to four equivalent Ce and six In atoms. There are two shorter (3.15 Å) and four longer (3.17 Å) In–In bond lengths. In the second In site, In is bonded in a 3-coordinate geometry to three equivalent Ce, three equivalent Pd, and one In atom. In the third In site, In is bonded in a distorted linear geometry to three equivalent Ce, one Pd, and four equivalent In atoms.
DOI: 10.17188/1280125
title: Materials Data on B3C10N3 by Materials Project

description: B3C10N3 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two B3C10N3 sheets oriented in the (0, 1, 0) direction. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent C and one N3- atom. Both B–C bond lengths are 1.52 Å. The B–N bond length is 1.52 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.46 Å) and two longer (1.49 Å) B–C bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) B–C bond length. There are seven inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to one B3+ and two N3- atoms. There is one shorter (1.37 Å) and one longer (1.40 Å) C–N bond length. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.42 Å) and one longer (1.44 Å) C–C bond length. In the third C site, C is bonded in a distorted trigonal planar geometry to one B3+ and two C atoms. The C–C bond length is 1.42 Å. In the fourth C site, C is bonded in a trigonal planar geometry to one B3+ and two C atoms. The C–C bond length is 1.40 Å. In the fifth C site, C is bonded in a trigonal planar geometry to one B3+ and two equivalent C atoms. In the sixth C site, C is bonded in a distorted trigonal planar geometry to one C and two equivalent N3- atoms. Both C–N bond lengths are 1.45 Å. In the seventh C site, C is bonded in a trigonal planar geometry to one B3+ and two equivalent N3- atoms. Both C–N bond lengths are 1.44 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two equivalent C atoms.
DOI: 10.17188/1280126
title: Materials Data on U4Ga12Fe by Materials Project

description: U4FeGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form UGa12 cuboctahedra that share corners with twelve equivalent UGa12 cuboctahedra, edges with twelve equivalent GaU4Ga8 cuboctahedra, faces with six equivalent UGa12 cuboctahedra, faces with six equivalent GaU4Ga8 cuboctahedra, and faces with two equivalent FeGa6 octahedra. There are six shorter (3.03 Å) and six longer (3.04 Å) U–Ga bond lengths. Fe is bonded to six equivalent Ga atoms to form FeGa6 octahedra that share corners with twenty-four equivalent GaU4Ga8 cuboctahedra and faces with eight equivalent UGa12 cuboctahedra. All Fe–Ga bond lengths are 2.43 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent U and eight Ga atoms to form distorted GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, corners with four equivalent FeGa6 octahedra, edges with eight equivalent UGa12 cuboctahedra, edges with eight equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with six equivalent GaU4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.83 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent U, one Fe, and four equivalent Ga atoms.
DOI: 10.17188/1280127
title: Materials Data on Sr7Mn4O13 (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: 10.17188/1280128
title: Materials Data on Hf3Al3C5 by Materials Project

description: Hf3Al3C5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six C atoms to form HfC6 octahedra that share corners with three equivalent HfC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine HfC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.28 Å) and three longer (2.47 Å) Hf–C bond lengths. In the second Hf site, Hf is bonded to six equivalent C atoms to form a mixture of corner and edge-sharing HfC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Hf–C bond lengths are 2.35 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four C atoms to form AlC4 tetrahedra that share corners with three equivalent HfC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent HfC6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are one shorter (2.03 Å) and three longer (2.05 Å) Al–C bond lengths. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent C atoms. All Al–C bond lengths are 1.92 Å. There are three inequivalent C sites. In the first C site, C is bonded to six Hf atoms to form a mixture of corner and edge-sharing CHf6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second C site, C is bonded to three equivalent Hf and three equivalent Al atoms to form distorted CHf3Al3 octahedra that share corners with three equivalent CHf6 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine CHf6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the third C site, C is bonded to five Al atoms to form CAl5 trigonal bipyramids that share corners with six equivalent CHf3Al3 octahedra and corners with six equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°.
DOI: 10.17188/1280129
title: Materials Data on Li3In2(PO4)3 by Materials Project

description: Li3In2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two InO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one InO6 octahedra. The corner-sharing octahedra tilt angles range from 66–68°. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.20 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent LiO4 tetrahedra and corners with six equivalent PO4 tetrahedra. There are three shorter (2.13 Å) and three longer (2.22 Å) In–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one In3+, and one P5+ atom to form distorted corner-sharing OLi2InP tetrahedra.