cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672838
title: Materials Data on Ba6Bi2(TeO6)3 by Materials Project

description: Ba6Bi2(TeO6)3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent BiO6 octahedra, and faces with four TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.24 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent BiO6 octahedra, and faces with four TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.26 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six TeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.30–2.33 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent BiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There is two shorter (1.91 Å) and four longer (1.99 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent BiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Bi3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Bi3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Bi3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Te6+ atom.
DOI: 10.17188/1672839
title: Materials Data on LiMnF3 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: 10.17188/1672840
title: Materials Data on Ba4Fe4O11 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: 10.17188/1672842
title: Materials Data on Y3C4 by Materials Project

description: Y3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six C+2.25- atoms to form YC6 octahedra that share corners with two equivalent YC6 octahedra, corners with four equivalent YC7 pentagonal bipyramids, and edges with four equivalent YC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.51 Å) and four longer (2.62 Å) Y–C bond lengths. In the second Y3+ site, Y3+ is bonded to six C+2.25- atoms to form YC6 octahedra that share a cornercorner with one YC6 octahedra and edges with four equivalent YC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–C bond distances ranging from 2.36–2.64 Å. In the third Y3+ site, Y3+ is bonded to seven C+2.25- atoms to form distorted YC7 pentagonal bipyramids that share a cornercorner with one YC6 octahedra, corners with two equivalent YC7 pentagonal bipyramids, edges with three YC6 octahedra, edges with two equivalent YC7 pentagonal bipyramids, and faces with two equivalent YC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–C bond distances ranging from 2.50–2.78 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven C+2.25- atoms. There are a spread of Y–C bond distances ranging from 2.36–2.86 Å. There are seven inequivalent C+2.25- sites. In the first C+2.25- site, C+2.25- is bonded to six Y3+ atoms to form CY6 octahedra that share corners with nine CY6 octahedra and edges with eight CY5C octahedra. The corner-sharing octahedra tilt angles range from 0–85°. In the second C+2.25- site, C+2.25- is bonded to six Y3+ atoms to form a mixture of corner and edge-sharing CY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third C+2.25- site, C+2.25- is bonded to six Y3+ atoms to form a mixture of corner and edge-sharing CY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both C–Y bond lengths are 2.36 Å. In the fourth C+2.25- site, C+2.25- is bonded to six Y3+ atoms to form a mixture of corner and edge-sharing CY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of C–Y bond distances ranging from 2.36–2.64 Å. In the fifth C+2.25- site, C+2.25- is bonded to five Y3+ and one C+2.25- atom to form a mixture of corner and edge-sharing CY5C octahedra. The corner-sharing octahedra tilt angles range from 3–85°. The C–C bond length is 1.35 Å. In the sixth C+2.25- site, C+2.25- is bonded in a 2-coordinate geometry to four equivalent Y3+ and two equivalent C+2.25- atoms. In the seventh C+2.25- site, C+2.25- is bonded in a 6-coordinate geometry to five Y3+ and one C+2.25- atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1672843
title: Materials Data on Li2Cr(CoO3)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: 10.17188/1672844
title: Materials Data on TbAl7Fe5 by Materials Project

description: TbFe5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to ten Fe and ten Al atoms. There are a spread of Tb–Fe bond distances ranging from 3.20–3.35 Å. There are a spread of Tb–Al bond distances ranging from 2.89–3.21 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, three Fe, and seven Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.53 Å. There are a spread of Fe–Al bond distances ranging from 2.48–2.67 Å. In the second Fe site, Fe is bonded to two equivalent Tb, four equivalent Fe, and six Al atoms to form distorted edge-sharing FeTb2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.60–2.71 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tb, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.84 Å. In the second Al site, Al is bonded in a 7-coordinate geometry to one Tb, six Fe, and three Al atoms. Both Al–Al bond lengths are 2.88 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Tb, five Fe, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.79 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.71 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, five Fe, and five Al atoms.
DOI: 10.17188/1672845
title: Materials Data on TbCuSi by Materials Project

description: TbCuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing TbSi6 pentagonal pyramids. All Tb–Si bond lengths are 3.08 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.35 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Tb3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1672846
title: Materials Data on YMg6Mo by Materials Project

description: Mg6YMo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Mo atoms to form distorted MgY2Mg8Mo2 cuboctahedra that share corners with four equivalent YMg10Mo2 cuboctahedra, corners with four equivalent MoY2Mg10 cuboctahedra, corners with ten equivalent MgY2Mg8Mo2 cuboctahedra, edges with two equivalent YMg10Mo2 cuboctahedra, edges with two equivalent MoY2Mg10 cuboctahedra, edges with six MgY2Mg8Mo2 cuboctahedra, faces with two equivalent YMg10Mo2 cuboctahedra, faces with two equivalent MoY2Mg10 cuboctahedra, and faces with six MgY2Mg8Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.24 Å. There are one shorter (3.27 Å) and one longer (3.29 Å) Mg–Y bond lengths. There are one shorter (3.18 Å) and one longer (3.38 Å) Mg–Mo bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to four Mg, two equivalent Y, and two equivalent Mo atoms. There are one shorter (3.18 Å) and one longer (3.37 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.19 Å. Both Mg–Mo bond lengths are 3.07 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form distorted MgY2Mg10 cuboctahedra that share corners with six equivalent MgY2Mg10 cuboctahedra, edges with four equivalent YMg10Mo2 cuboctahedra, edges with eight equivalent MgY2Mg8Mo2 cuboctahedra, faces with two equivalent YMg10Mo2 cuboctahedra, faces with six MgY2Mg8Mo2 cuboctahedra, and faces with six equivalent MoY2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å. Both Mg–Y bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to six Mg and two equivalent Mo atoms. Both Mg–Mo bond lengths are 3.04 Å. Y is bonded to ten Mg and two equivalent Mo atoms to form distorted YMg10Mo2 cuboctahedra that share corners with four equivalent MoY2Mg10 cuboctahedra, corners with six equivalent YMg10Mo2 cuboctahedra, corners with eight equivalent MgY2Mg8Mo2 cuboctahedra, edges with two equivalent MoY2Mg10 cuboctahedra, edges with eight MgY2Mg8Mo2 cuboctahedra, faces with two equivalent YMg10Mo2 cuboctahedra, faces with two equivalent MoY2Mg10 cuboctahedra, and faces with six MgY2Mg8Mo2 cuboctahedra. Both Y–Mo bond lengths are 3.03 Å. Mo is bonded to ten Mg and two equivalent Y atoms to form MoY2Mg10 cuboctahedra that share corners with four equivalent YMg10Mo2 cuboctahedra, corners with six equivalent MoY2Mg10 cuboctahedra, corners with eight equivalent MgY2Mg8Mo2 cuboctahedra, edges with two equivalent YMg10Mo2 cuboctahedra, edges with four equivalent MgY2Mg8Mo2 cuboctahedra, faces with two equivalent YMg10Mo2 cuboctahedra, faces with two equivalent MoY2Mg10 cuboctahedra, and faces with ten MgY2Mg8Mo2 cuboctahedra.
DOI: 10.17188/1672847
title: Materials Data on Cs2KHoCl6 by Materials Project

description: Cs2KHoCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent HoCl6 octahedra. All Cs–Cl bond lengths are 4.00 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent HoCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.02 Å. Ho3+ is bonded to six equivalent Cl1- atoms to form HoCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Cl bond lengths are 2.63 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Ho3+ atom.
DOI: 10.17188/1672848
title: Materials Data on SrMg6B by Materials Project

description: SrMg6B crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to ten Mg and two equivalent B atoms. There are a spread of Sr–Mg bond distances ranging from 3.28–3.99 Å. Both Sr–B bond lengths are 3.38 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to four Mg and one B atom. There are two shorter (2.97 Å) and two longer (3.45 Å) Mg–Mg bond lengths. The Mg–B bond length is 2.44 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr, two Mg, and two equivalent B atoms. There are one shorter (3.29 Å) and one longer (3.32 Å) Mg–Mg bond lengths. Both Mg–B bond lengths are 2.70 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr and eight Mg atoms. Both Mg–Mg bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Sr and eight Mg atoms. B is bonded in a 6-coordinate geometry to two equivalent Sr and six Mg atoms.
DOI: 10.17188/1672849
title: Materials Data on N2O3 by Materials Project

description: N2O3 is beta Np structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of two ammonia molecules and two nitric acid molecules.
DOI: 10.17188/1672850
title: Materials Data on Yb2SnS5 by Materials Project

description: Yb2SnS5 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Yb–S bond distances ranging from 2.82–3.25 Å. In the second Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Yb–S bond distances ranging from 2.84–3.11 Å. Sn4+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sn–S bond distances ranging from 2.45–2.87 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one Sn4+ atom. In the second S2- site, S2- is bonded to two equivalent Yb3+ and four equivalent Sn4+ atoms to form SYb2Sn4 octahedra that share edges with two equivalent SYb2Sn4 octahedra and edges with four equivalent SYb4Sn trigonal bipyramids. In the third S2- site, S2- is bonded to four Yb3+ and one Sn4+ atom to form distorted SYb4Sn trigonal bipyramids that share edges with two equivalent SYb2Sn4 octahedra and edges with two equivalent SYb4Sn trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom. The S–S bond length is 2.11 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent Sn4+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Yb3+ and two equivalent S2- atoms.
DOI: 10.17188/1672851
title: Materials Data on Hf2U by Materials Project

description: UHf2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Hf atoms. Both U–U bond lengths are 2.97 Å. All U–Hf bond lengths are 3.35 Å. Hf is bonded in a 11-coordinate geometry to six equivalent U and five equivalent Hf atoms. There are two shorter (2.97 Å) and three longer (3.00 Å) Hf–Hf bond lengths.
DOI: 10.17188/1672852
title: Materials Data on CdCo(PO3)4 by Materials Project

description: CoCd(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Co–O bond distances ranging from 2.10–2.14 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.37 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 a cornercorner with one CdO6 octahedra, corners with two equivalent CoO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–54°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent CdO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one P5+ atom.
DOI: 10.17188/1672854
title: Materials Data on Mg(Fe2O3)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: 10.17188/1672856
title: Materials Data on LiMn3(O2F)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: 10.17188/1672857
title: Materials Data on Mg14VB by Materials Project

description: Mg14VB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent VMg10B2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.23 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent VMg10B2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.21 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent V atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.13 Å. There are one shorter (3.05 Å) and one longer (3.17 Å) Mg–V bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent VMg10B2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.27 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, one V, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.00–3.22 Å. The Mg–V bond length is 2.94 Å. The Mg–B bond length is 2.89 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one V atom to form distorted MgMg11V cuboctahedra that share corners with six equivalent MgMg11V cuboctahedra, edges with two equivalent VMg10B2 cuboctahedra, edges with six MgMg12 cuboctahedra, a faceface with one VMg10B2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.08 Å. The Mg–V bond length is 3.05 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one B atom. The Mg–B bond length is 2.97 Å. V is bonded to ten Mg and two equivalent B atoms to form VMg10B2 cuboctahedra that share corners with six equivalent VMg10B2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with four equivalent MgMg11V cuboctahedra, and faces with four MgMg12 cuboctahedra. Both V–B bond lengths are 3.08 Å. B is bonded in a 12-coordinate geometry to six Mg and two equivalent V atoms.
DOI: 10.17188/1672858
title: Materials Data on Nd3Fe5O12 by Materials Project

description: Nd3Fe5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.55 Å) Nd–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form corner-sharing FeO6 octahedra. All Fe–O bond lengths are 2.07 Å. In the second Fe3+ site, Fe3+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–O bond lengths are 1.91 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Fe3+ atoms.