cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685427
title: Materials Data on As4Se3 by Materials Project

description: As4Se3 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 3,5,7-triselena-1,2,4,6-tetrarsatricyclo[2.2.1.0^{2,6}]heptane molecules. there are three inequivalent As+1.50+ sites. In the first As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one Se2- atom. The As–Se bond length is 2.38 Å. In the second As+1.50+ site, As+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. All As–Se bond lengths are 2.41 Å. In the third As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one Se2- atom. The As–Se bond length is 2.38 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two As+1.50+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two As+1.50+ atoms.
DOI: 10.17188/1685428
title: Materials Data on Li4Ni3TeO8 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: 10.17188/1685429
title: Materials Data on Li2Cr3(P2O7)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: 10.17188/1685430
title: Materials Data on Co(HO)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: 10.17188/1685431
title: Materials Data on Ti5FeSn3 by Materials Project

description: Ti5FeSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Fe and five equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing TiFe2Sn5 pentagonal bipyramids. Both Ti–Fe bond lengths are 2.42 Å. There are a spread of Ti–Sn bond distances ranging from 2.88–3.03 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.74 Å. All Ti–Sn bond lengths are 2.88 Å. Fe is bonded to six equivalent Ti atoms to form face-sharing FeTi6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1685432
title: Materials Data on Rb3V(SO5)2 by Materials Project

description: Rb3V(SO5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.52 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.51 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.15 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.38 Å. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.10 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one V5+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one V5+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one V5+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom.
DOI: 10.17188/1685433
title: Materials Data on Ba4P3HF24 by Materials Project

description: Ba4P3HF24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Ba–F bond distances ranging from 2.56–2.68 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.55–3.35 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of P–F bond distances ranging from 1.62–1.65 Å. In the second P5+ site, P5+ is bonded in an octahedral geometry to six F1- atoms. All P–F bond lengths are 1.64 Å. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.16 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one P5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one P5+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one P5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one P5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one P5+ atom.
DOI: 10.17188/1685434
title: Materials Data on BaScO2F by Materials Project

description: BaScO2F is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent O2- and four equivalent F1- atoms to form BaO8F4 cuboctahedra that share corners with twelve equivalent BaO8F4 cuboctahedra, faces with six equivalent BaO8F4 cuboctahedra, and faces with eight equivalent ScO4F2 octahedra. All Ba–O bond lengths are 2.98 Å. All Ba–F bond lengths are 2.97 Å. Sc3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form ScO4F2 octahedra that share corners with six equivalent ScO4F2 octahedra and faces with eight equivalent BaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.10 Å. Both Sc–F bond lengths are 2.11 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms. F1- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms.
DOI: 10.17188/1685435
title: Materials Data on CaMnSiO4 by Materials Project

description: CaMnSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with four equivalent MnO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Ca–O bond distances ranging from 2.32–2.49 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Mn–O bond distances ranging from 2.20–2.29 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+, one Mn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Mn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Mn2+, and one Si4+ atom.
DOI: 10.17188/1685436
title: Materials Data on BaMgSi by Materials Project

description: BaMgSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent Si4- atoms to form distorted BaSi5 trigonal bipyramids that share corners with eight equivalent MgSi4 tetrahedra, corners with eight equivalent BaSi5 trigonal bipyramids, edges with six equivalent MgSi4 tetrahedra, and edges with six equivalent BaSi5 trigonal bipyramids. There are a spread of Ba–Si bond distances ranging from 3.39–3.55 Å. Mg2+ is bonded to four equivalent Si4- atoms to form MgSi4 tetrahedra that share corners with eight equivalent MgSi4 tetrahedra, corners with eight equivalent BaSi5 trigonal bipyramids, edges with two equivalent MgSi4 tetrahedra, and edges with six equivalent BaSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.84–3.14 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ba2+ and four equivalent Mg2+ atoms.
DOI: 10.17188/1685437
title: Materials Data on V2O3F 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: 10.17188/1685438
title: Materials Data on VMoO5 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: 10.17188/1685439
title: Materials Data on MgCd2 by Materials Project

description: MgCd2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to seven Cd atoms to form distorted MgCd7 cuboctahedra that share corners with twenty-one CdMg3Cd9 cuboctahedra, edges with four equivalent MgCd7 cuboctahedra, edges with seventeen CdMg3Cd9 cuboctahedra, a faceface with one CdMg3Cd9 cuboctahedra, and faces with three equivalent MgCd7 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.07–3.12 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with ten equivalent MgCd7 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with nine equivalent MgCd7 cuboctahedra, edges with eleven CdMg3Cd9 cuboctahedra, a faceface with one MgCd7 cuboctahedra, and faces with thirteen CdMg3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.17–3.23 Å. In the second Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with eleven equivalent MgCd7 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with eight equivalent MgCd7 cuboctahedra, edges with nine CdMg3Cd9 cuboctahedra, and faces with fourteen CdMg3Cd9 cuboctahedra. There are one shorter (3.15 Å) and two longer (3.19 Å) Cd–Cd bond lengths.
DOI: 10.17188/1685440
title: Materials Data on CsB3H8 by Materials Project

description: CsB3H8 crystallizes in the orthorhombic Ama2 space group. The structure is one-dimensional and consists of four CsB3H8 ribbons oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 2-coordinate geometry to two H1+ atoms. Both Cs–H bond lengths are 3.07 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.27 Å. In the second B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.48 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a distorted L-shaped geometry to two B3- atoms.
DOI: 10.17188/1685441
title: Materials Data on LaSbRh by Materials Project

description: LaRhSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to six equivalent Rh and six equivalent Sb atoms. There are a spread of La–Rh bond distances ranging from 3.16–3.53 Å. There are a spread of La–Sb bond distances ranging from 3.29–3.43 Å. Rh is bonded in a 10-coordinate geometry to six equivalent La and four equivalent Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.74–2.88 Å. Sb is bonded in a 10-coordinate geometry to six equivalent La and four equivalent Rh atoms.
DOI: 10.17188/1685442
title: Materials Data on Li(CuO)3 by Materials Project

description: LiCu3O3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent LiO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are four shorter (2.03 Å) and one longer (2.25 Å) Li–O bond lengths. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.89 Å) Cu–O bond length. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one LiO5 square pyramid, corners with eight CuO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are four shorter (2.04 Å) and one longer (2.37 Å) Cu–O bond lengths. In the third Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with eight CuO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are four shorter (2.03 Å) and one longer (2.24 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+ and two Cu+1.67+ atoms to form distorted OLi4Cu2 octahedra that share corners with four equivalent OLi4Cu2 octahedra, a cornercorner with one OCu5 square pyramid, and edges with eight OLi4Cu2 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second O2- site, O2- is bonded to five Cu+1.67+ atoms to form distorted OCu5 square pyramids that share corners with five OLi4Cu2 octahedra, corners with four equivalent OCu5 square pyramids, and edges with four equivalent OCu5 square pyramids. The corner-sharing octahedra tilt angles range from 0–83°. In the third O2- site, O2- is bonded to one Li1+ and five Cu+1.67+ atoms to form OLiCu5 octahedra that share corners with four equivalent OLiCu5 octahedra, corners with four equivalent OCu5 square pyramids, and edges with eight OLi4Cu2 octahedra. The corner-sharing octahedral tilt angles are 13°.
DOI: 10.17188/1685443
title: Materials Data on Yb3(SiNi3)2 by Materials Project

description: Yb3(Ni3Si)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.76 Å) and four longer (2.85 Å) Yb–Ni bond lengths. All Yb–Si bond lengths are 3.10 Å. Ni is bonded in a 10-coordinate geometry to four equivalent Yb, four equivalent Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.52 Å. Both Ni–Si bond lengths are 2.37 Å. Si is bonded to six equivalent Yb and six equivalent Ni atoms to form a mixture of face and corner-sharing SiYb6Ni6 cuboctahedra.
DOI: 10.17188/1685444
title: Materials Data on KCdCl3O by Materials Project

description: KCdOCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to two equivalent O and seven Cl atoms. Both K–O bond lengths are 3.03 Å. There are a spread of K–Cl bond distances ranging from 3.11–3.60 Å. Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.56–2.76 Å. O is bonded in an L-shaped geometry to two equivalent K atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent K and one Cd atom. In the second Cl site, Cl is bonded to two equivalent K and two equivalent Cd atoms to form distorted corner-sharing ClK2Cd2 trigonal pyramids. In the third Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to one K and three equivalent Cd atoms.
DOI: 10.17188/1685445
title: Materials Data on Li2MnCoO4 by Materials Project

description: Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Co–O bond distances ranging from 2.02–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.
DOI: 10.17188/1685446
title: Materials Data on Li3MnV(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: 10.6084/m9.figshare.12102549.v1
title: dataset for "Seismic potential of the segmented Campo Felice normal faults and validation of empirical relationships between rupture length and earthquake magnitude in the central Apennines, Italy"

description: This is a dataset used for the preparation of the manuscript "Seismic potential of the segmented Campo Felice normal faults and validation of empirical relationships between rupture length and earthquake magnitude in the central Apennines, Italy" by Schirripa Spagnolo, G., Billi, A., Carminati E., Galli, P., Marco, M., submitted to Journal of Geophysical Resarch: Solid Earth.
DOI: 10.17188/1685447
title: Materials Data on Cr2Pb3N4 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