cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662360
title: Materials Data on Hf2SiAs3 by Materials Project

description: Hf2SiAs3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Hf4+ is bonded in a 9-coordinate geometry to two equivalent Si4- and seven As+1.33- atoms. Both Hf–Si bond lengths are 2.84 Å. There are a spread of Hf–As bond distances ranging from 2.77–2.88 Å. Si4- is bonded to four equivalent Hf4+ and four equivalent As+1.33- atoms to form distorted SiHf4As4 hexagonal bipyramids that share corners with four equivalent SiHf4As4 hexagonal bipyramids, edges with four equivalent AsHf4Si4 hexagonal bipyramids, and faces with four equivalent SiHf4As4 hexagonal bipyramids. All Si–As bond lengths are 2.59 Å. There are two inequivalent As+1.33- sites. In the first As+1.33- site, As+1.33- is bonded in a 5-coordinate geometry to five equivalent Hf4+ atoms. In the second As+1.33- site, As+1.33- is bonded to four equivalent Hf4+ and four equivalent Si4- atoms to form distorted AsHf4Si4 hexagonal bipyramids that share corners with four equivalent AsHf4Si4 hexagonal bipyramids, edges with four equivalent SiHf4As4 hexagonal bipyramids, and faces with four equivalent AsHf4Si4 hexagonal bipyramids.
DOI: 10.17188/1662362
title: Materials Data on Na3VP8O23 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: 10.17188/1662363
title: Materials Data on CoSi4Ni by Materials Project

description: CoNiSi4 is half-Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co4+ is bonded in a body-centered cubic geometry to eight Si2- atoms. There are two shorter (2.30 Å) and six longer (2.32 Å) Co–Si bond lengths. Ni4+ is bonded in a body-centered cubic geometry to eight Si2- atoms. There are six shorter (2.35 Å) and two longer (2.37 Å) Ni–Si bond lengths. There are two inequivalent Si2- sites. In the first Si2- site, Si2- is bonded to three equivalent Co4+, one Ni4+, and six Si2- atoms to form a mixture of distorted edge, face, and corner-sharing SiCo3Si6Ni tetrahedra. There are three shorter (2.66 Å) and three longer (2.70 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded to one Co4+, three equivalent Ni4+, and three equivalent Si2- atoms to form a mixture of distorted edge, face, and corner-sharing SiCoSi3Ni3 tetrahedra.
DOI: 10.17188/1662364
title: Materials Data on LiMn(PO3)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: 10.17188/1662367
title: Materials Data on TlO2 by Materials Project

description: TlO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six O atoms to form edge-sharing TlO6 octahedra. There are four shorter (2.24 Å) and two longer (2.32 Å) Tl–O bond lengths. In the second Tl site, Tl is bonded to six O atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Tl–O bond distances ranging from 2.21–2.36 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Tl atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Tl atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Tl atoms.
DOI: 10.17188/1662368
title: Materials Data on Cs2NaBiBr6 by Materials Project

description: Cs2NaBiBr6 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 Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent NaBr6 octahedra, and faces with four equivalent BiBr6 octahedra. All Cs–Br bond lengths are 4.12 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent BiBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.95 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.87 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Bi3+ atom.
DOI: 10.17188/1662369
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.07 Å. In the second Mg site, Mg is bonded to six Si atoms to form distorted MgSi6 octahedra that share corners with two equivalent MgSi12 cuboctahedra and edges with two equivalent MgSi6 octahedra. There are two shorter (2.87 Å) and four longer (2.88 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded to twelve Si atoms to form distorted MgSi12 cuboctahedra that share corners with two equivalent MgSi6 octahedra, edges with four equivalent MgSi12 cuboctahedra, and faces with two equivalent MgSi12 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mg–Si bond distances ranging from 2.79–3.12 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.42 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.64 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.
DOI: 10.17188/1662370
title: Materials Data on K6H(S2O3)3 by Materials Project

description: K6H(SO3)3(S)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of twelve hydrogen sulfide molecules and one K6H(SO3)3 framework. In the K6H(SO3)3 framework, there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to one H1+ and three O2- atoms. The K–H bond length is 3.03 Å. There are a spread of K–O bond distances ranging from 2.76–2.93 Å. In the second K1+ site, K1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.78 Å. In the third K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.00 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.11 Å. In the fifth K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.87 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to one H1+ and four O2- atoms. The K–H bond length is 3.05 Å. There are a spread of K–O bond distances ranging from 2.68–2.81 Å. H1+ is bonded in a 2-coordinate geometry to two K1+ atoms. There are three inequivalent S+1.83+ sites. In the first S+1.83+ site, S+1.83+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S+1.83+ site, S+1.83+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S+1.83+ site, S+1.83+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S+1.83+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+1.83+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one S+1.83+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three K1+ and one S+1.83+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+1.83+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S+1.83+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S+1.83+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one S+1.83+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+1.83+ atom.
DOI: 10.17188/1662371
title: Materials Data on Rb3BiCl6 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: 10.17188/1662372
title: Materials Data on Fe4O7F 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: 10.17188/1662373
title: Materials Data on LiNi7O7F 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: 10.17188/1662374
title: Materials Data on YbCeAu2 by Materials Project

description: YbCeAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Yb–Au bond lengths are 3.15 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Ce–Au bond lengths are 3.15 Å. Au is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Ce atoms.
DOI: 10.17188/1662375
title: Materials Data on HoCu4Ni by Materials Project

description: HoNiCu4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded in a distorted hexagonal planar geometry to three equivalent Ni and fifteen Cu atoms. All Ho–Ni bond lengths are 2.86 Å. There are three shorter (2.86 Å) and twelve longer (3.20 Å) Ho–Cu bond lengths. Ni is bonded to three equivalent Ho and nine Cu atoms to form distorted NiHo3Cu9 cuboctahedra that share corners with twenty-one CuHo3Cu6Ni3 cuboctahedra, edges with six equivalent NiHo3Cu9 cuboctahedra, faces with two equivalent NiHo3Cu9 cuboctahedra, and faces with twenty-one CuHo3Cu6Ni3 cuboctahedra. There are six shorter (2.48 Å) and three longer (2.86 Å) Ni–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ho, three equivalent Ni, and six equivalent Cu atoms to form distorted CuHo3Cu6Ni3 cuboctahedra that share corners with nine equivalent NiHo3Cu9 cuboctahedra, corners with twelve equivalent CuHo4Cu6Ni2 cuboctahedra, edges with six equivalent CuHo3Cu6Ni3 cuboctahedra, faces with three equivalent NiHo3Cu9 cuboctahedra, and faces with twenty CuHo3Cu6Ni3 cuboctahedra. All Cu–Cu bond lengths are 2.48 Å. In the second Cu site, Cu is bonded to four equivalent Ho, two equivalent Ni, and six Cu atoms to form CuHo4Cu6Ni2 cuboctahedra that share corners with four equivalent NiHo3Cu9 cuboctahedra, corners with twenty CuHo3Cu6Ni3 cuboctahedra, edges with ten equivalent CuHo4Cu6Ni2 cuboctahedra, faces with six equivalent NiHo3Cu9 cuboctahedra, and faces with sixteen CuHo3Cu6Ni3 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.49 Å) Cu–Cu bond lengths.
DOI: 10.17188/1662376
title: Materials Data on Fe3(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: 10.17188/1662379
title: Materials Data on Li3VPCO7 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: 10.17188/1662380
title: Materials Data on La4Mg by Materials Project

description: MgLa4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent La atoms. All Mg–La bond lengths are 3.42 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four equivalent Mg and four equivalent La atoms. All La–La bond lengths are 3.69 Å. In the second La site, La is bonded to twelve La atoms to form a mixture of face, edge, and corner-sharing LaLa12 cuboctahedra. There are four shorter (3.80 Å) and four longer (3.81 Å) La–La bond lengths.
DOI: 10.17188/1662381
title: Materials Data on LiMg6Mo by Materials Project

description: LiMg6Mo is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to twelve Mg atoms to form LiMg12 cuboctahedra that share corners with four equivalent LiMg12 cuboctahedra, corners with eight equivalent MoMg12 cuboctahedra, edges with eight equivalent MgLi2Mg8Mo2 cuboctahedra, faces with two equivalent LiMg12 cuboctahedra, faces with four equivalent MgLi2Mg8Mo2 cuboctahedra, and faces with four equivalent MoMg12 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.03–3.25 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Mo atoms to form distorted MgLi2Mg8Mo2 cuboctahedra that share corners with twelve equivalent MgLi2Mg8Mo2 cuboctahedra, edges with four equivalent LiMg12 cuboctahedra, edges with four equivalent MoMg12 cuboctahedra, faces with two equivalent LiMg12 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with six equivalent MgLi2Mg8Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.09 Å. Both Mg–Mo bond lengths are 3.05 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Mo atoms. There are two shorter (2.89 Å) and two longer (3.21 Å) Mg–Mg bond lengths. Both Mg–Mo bond lengths are 3.00 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.97 Å. Mo is bonded to twelve Mg atoms to form MoMg12 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, corners with eight equivalent LiMg12 cuboctahedra, edges with eight equivalent MgLi2Mg8Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, faces with four equivalent LiMg12 cuboctahedra, and faces with four equivalent MgLi2Mg8Mo2 cuboctahedra.
DOI: 10.17188/1662382
title: Materials Data on HfReSi by Materials Project

description: HfReSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Re and five Si atoms. There are two shorter (2.91 Å) and four longer (3.00 Å) Hf–Re bond lengths. There are four shorter (2.72 Å) and one longer (2.82 Å) Hf–Si bond lengths. Re is bonded in a 10-coordinate geometry to six equivalent Hf and four Si atoms. There are two shorter (2.47 Å) and two longer (2.63 Å) Re–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Re atoms. In the second Si site, Si is bonded in a 6-coordinate geometry to six equivalent Hf and three equivalent Re atoms.
DOI: 10.17188/1662383
title: Materials Data on HoIn2Pd by Materials Project

description: HoPdIn2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 2-coordinate geometry to four Pd and nine In atoms. There are a spread of Ho–Pd bond distances ranging from 3.09–3.67 Å. There are a spread of Ho–In bond distances ranging from 3.14–3.46 Å. In the second Ho site, Ho is bonded in a 3-coordinate geometry to four Pd and eight In atoms. There are a spread of Ho–Pd bond distances ranging from 3.06–3.25 Å. There are a spread of Ho–In bond distances ranging from 3.19–3.54 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to four equivalent Pd and eight In atoms. All Ho–Pd bond lengths are 3.23 Å. There are four shorter (3.28 Å) and four longer (3.36 Å) Ho–In bond lengths. In the fourth Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Pd and eight In atoms. All Ho–Pd bond lengths are 2.97 Å. There are four shorter (3.35 Å) and four longer (3.38 Å) Ho–In bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to four Ho and six In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.91 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to two equivalent Ho and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.81–2.86 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Ho and five In atoms. There are a spread of Pd–In bond distances ranging from 2.81–2.88 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Ho, three Pd, and two equivalent In atoms. Both In–In bond lengths are 3.17 Å. In the second In site, In is bonded in a 3-coordinate geometry to five Ho and three Pd atoms. In the third In site, In is bonded in a 7-coordinate geometry to four Ho, three Pd, and one In atom. In the fourth In site, In is bonded in a 3-coordinate geometry to two equivalent Ho and three Pd atoms.
DOI: 10.17188/1662384
title: Materials Data on Li2MnV(PO4)3 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: 10.17188/1662385
title: Materials Data on GdCrTeO6 by Materials Project

description: GdCrTeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. All Gd–O bond lengths are 2.36 Å. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent GdO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Cr–O bond lengths are 2.02 Å. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent GdO6 octahedra and edges with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Te–O bond lengths are 1.95 Å. O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Cr5+, and one Te4+ atom.
DOI: 10.17188/1662387
title: Materials Data on Cs2InHgI6 by Materials Project

description: Cs2HgInI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent HgI6 octahedra, and faces with four equivalent InI6 octahedra. All Cs–I bond lengths are 4.33 Å. Hg2+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.11 Å. In2+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.01 Å. I1- is bonded to four equivalent Cs1+, one Hg2+, and one In2+ atom to form a mixture of distorted edge, face, and corner-sharing ICs4InHg octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1662388
title: Materials Data on TlH2NCl2 by Materials Project

description: TlCl2NH2 is trigonal omega-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of eight ammonia molecules and one TlCl2 framework. In the TlCl2 framework, Tl3+ is bonded to six equivalent Cl1- atoms to form edge-sharing TlCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 3.16–3.25 Å. Cl1- is bonded in a 4-coordinate geometry to three equivalent Tl3+ atoms.
DOI: 10.17188/1662390
title: Materials Data on AlVO3 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