cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685509
title: Materials Data on U5P3Se2 by Materials Project

description: U5P3Se2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded to three P and three Se atoms to form a mixture of edge and corner-sharing UP3Se3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of U–P bond distances ranging from 2.76–2.82 Å. There are two shorter (2.84 Å) and one longer (2.86 Å) U–Se bond lengths. In the second U site, U is bonded to four P and two equivalent Se atoms to form a mixture of edge and corner-sharing UP4Se2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of U–P bond distances ranging from 2.75–2.81 Å. There are one shorter (2.87 Å) and one longer (2.88 Å) U–Se bond lengths. In the third U site, U is bonded to four P and two equivalent Se atoms to form UP4Se2 octahedra that share corners with six UP4Se2 octahedra and edges with twelve UP3Se3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (2.79 Å) and two longer (2.81 Å) U–P bond lengths. Both U–Se bond lengths are 2.81 Å. There are three inequivalent P sites. In the first P site, P is bonded to six U atoms to form PU6 octahedra that share corners with six PU6 octahedra, edges with five PU6 octahedra, and edges with seven SeU6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second P site, P is bonded to six U atoms to form PU6 octahedra that share corners with two equivalent PU6 octahedra, corners with four SeU6 octahedra, edges with five SeU6 octahedra, and edges with seven PU6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the third P site, P is bonded to six U atoms to form PU6 octahedra that share corners with two equivalent SeU6 octahedra, corners with four PU6 octahedra, edges with six PU6 octahedra, and edges with six SeU6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two inequivalent Se sites. In the first Se site, Se is bonded to six U atoms to form SeU6 octahedra that share corners with two equivalent PU6 octahedra, corners with four SeU6 octahedra, edges with three SeU6 octahedra, and edges with nine PU6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second Se site, Se is bonded to six U atoms to form SeU6 octahedra that share corners with two equivalent SeU6 octahedra, corners with four PU6 octahedra, edges with three SeU6 octahedra, and edges with nine PU6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°.
DOI: 10.17188/1685510
title: Materials Data on MnGaRh2 by Materials Project

description: Rh2MnGa is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mn–Rh bond lengths are 2.66 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.62 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1685512
title: Materials Data on SnCl3O4 by Materials Project

description: (SnOCl3)2(O2)3 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trioxidane molecules and two SnOCl3 clusters. In each SnOCl3 cluster, Sn is bonded to two equivalent O and three Cl atoms to form distorted edge-sharing SnCl3O2 trigonal bipyramids. There are one shorter (2.11 Å) and one longer (2.14 Å) Sn–O bond lengths. There are a spread of Sn–Cl bond distances ranging from 2.33–2.37 Å. O is bonded in a bent 120 degrees geometry to two equivalent Sn atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sn atom.
DOI: 10.17188/1685513
title: Materials Data on Er2B6Ru by Materials Project

description: Er2RuB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Er–B bond distances ranging from 2.71–2.80 Å. In the second Er3+ site, Er3+ is bonded to twelve B2- atoms to form a mixture of face and edge-sharing ErB12 cuboctahedra. There are a spread of Er–B bond distances ranging from 2.58–2.61 Å. Ru6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Ru–B bond distances ranging from 2.33–2.40 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Er3+, two equivalent Ru6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.85 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Ru6+, and three B2- atoms. Both B–B bond lengths are 1.79 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Ru6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Er3+ and three B2- atoms. The B–B bond length is 2.09 Å.
DOI: 10.17188/1685514
title: Materials Data on K4(CoO2)7 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: 10.17188/1685515
title: Materials Data on Sc2S3 by Materials Project

description: Sc2S3 is Corundum-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing ScS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–75°. There are a spread of Sc–S bond distances ranging from 2.60–2.78 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sc–S bond distances ranging from 2.49–2.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSc4 trigonal pyramids. In the second S2- site, S2- is bonded to four Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSc4 trigonal pyramids. In the third S2- site, S2- is bonded to four Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSc4 trigonal pyramids.
DOI: 10.6084/m9.figshare.12102549.v2
title: dataset for "The segmented Campo Felice normal faults: seismic potential appraisal by application of empirical relationships between rupture length and earthquake magnitude in the central Apennines, Ital"

description: This is a dataset used for the preparation of the manuscript "The segmented Campo Felice normal faults: seismic potential appraisal by application of empirical relationships between rupture length and earthquake magnitude in the central Apennines, Italy" by Schirripa Spagnolo, G., Marco, M., Billi, A., Carminati E., Galli, P., submitted to Tectonics.
DOI: 10.17188/1685516
title: Materials Data on GdSiAg by Materials Project

description: GdAgSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd3+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing GdSi5 square pyramids. There are one shorter (2.98 Å) and four longer (3.02 Å) Gd–Si bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are two shorter (2.73 Å) and two longer (2.78 Å) Ag–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Gd3+ and three equivalent Ag1+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Gd3+ and six equivalent Ag1+ atoms.
DOI: 10.17188/1685517
title: Materials Data on Tm3In by Materials Project

description: Tm3In is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to eight equivalent Tm and four equivalent In atoms to form distorted TmTm8In4 cuboctahedra that share corners with four equivalent InTm12 cuboctahedra, corners with fourteen equivalent TmTm8In4 cuboctahedra, edges with six equivalent InTm12 cuboctahedra, edges with twelve equivalent TmTm8In4 cuboctahedra, faces with four equivalent InTm12 cuboctahedra, and faces with sixteen equivalent TmTm8In4 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.36–3.47 Å. There are two shorter (3.36 Å) and two longer (3.41 Å) Tm–In bond lengths. In is bonded to twelve equivalent Tm atoms to form InTm12 cuboctahedra that share corners with six equivalent InTm12 cuboctahedra, corners with twelve equivalent TmTm8In4 cuboctahedra, edges with eighteen equivalent TmTm8In4 cuboctahedra, faces with eight equivalent InTm12 cuboctahedra, and faces with twelve equivalent TmTm8In4 cuboctahedra.
DOI: 10.17188/1685518
title: Materials Data on Zn3Cu by Materials Project

description: CuZn3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Cu is bonded in a 4-coordinate geometry to four equivalent Zn atoms. All Cu–Zn bond lengths are 2.52 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Cu and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.71 Å. In the second Zn site, Zn is bonded in a distorted body-centered cubic geometry to eight Zn atoms. All Zn–Zn bond lengths are 2.64 Å.
DOI: 10.17188/1685520
title: Materials Data on TiCoSn by Materials Project

description: CoTiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Co and six equivalent Sn atoms. All Ti–Co bond lengths are 2.58 Å. All Ti–Sn bond lengths are 2.98 Å. Co is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sn atoms. All Co–Sn bond lengths are 2.58 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ti and four equivalent Co atoms.
DOI: 10.17188/1685521
title: Materials Data on SmCoSe2ClO6 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: 10.17188/1685522
title: Materials Data on U2Cu(PO10)2 by Materials Project

description: (UPO6)2CuO4(O2)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one 1,2,3,4-tetraoxacyclobutane molecule; one CuO4 cluster; and one UPO6 sheet oriented in the (0, 0, 1) direction. In the CuO4 cluster, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.77 Å. O is bonded in a single-bond geometry to one Cu atom. In the UPO6 sheet, there are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.25 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.81 Å) and four longer (2.25 Å) U–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom.
DOI: 10.17188/1685523
title: Materials Data on Ba2FeMoO6 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: 10.17188/1685524
title: Materials Data on CsC(OF)2 by Materials Project

description: CsC(OF)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to six equivalent O and four F atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.25 Å. There are a spread of Cs–F bond distances ranging from 3.17–3.40 Å. C is bonded in a tetrahedral geometry to two equivalent O and two F atoms. Both C–O bond lengths are 1.31 Å. There is one shorter (1.45 Å) and one longer (1.47 Å) C–F bond length. O is bonded in a single-bond geometry to three equivalent Cs and one C atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cs and one C atom. In the second F site, F is bonded in a single-bond geometry to three equivalent Cs and one C atom.
DOI: 10.17188/1685525
title: Materials Data on LiZn(HCl)3 by Materials Project

description: LiZn(HCl)3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiZn(HCl)3 sheets oriented in the (0, 0, 1) direction. Li is bonded in a 2-coordinate geometry to three H and two equivalent Cl atoms. There are one shorter (2.02 Å) and two longer (2.20 Å) Li–H bond lengths. Both Li–Cl bond lengths are 2.27 Å. Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.27–2.34 Å. There are two inequivalent H sites. In the first H site, H is bonded in a 1-coordinate geometry to one Li and one H atom. The H–H bond length is 0.96 Å. In the second H site, H is bonded in a T-shaped geometry to one Li and two equivalent H atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to one Li and one Zn atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Zn atoms.
DOI: 10.17188/1685526
title: Materials Data on Na5Mn3F14 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: 10.17188/1685527
title: Materials Data on Cd3Fe2(GeO4)3 by Materials Project

description: Fe2Cd3(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Fe–O bond lengths are 2.04 Å. Cd2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.58 Å) Cd–O bond lengths. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to one Fe3+, two equivalent Cd2+, and one Ge4+ atom.
DOI: 10.17188/1685528
title: Materials Data on Zn2FeS3 by Materials Project

description: FeZn2S3 is Chalcopyrite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Fe–S bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six FeS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.37 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra. In the second S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to two Fe2+ and two Zn2+ atoms to form corner-sharing SZn2Fe2 tetrahedra.
DOI: 10.17188/1685529
title: Materials Data on Sb8Te7 by Materials Project

description: (Sb)6Sb4Te3(Sb2Te3)4(SbTe)6 is Calaverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of six antimony molecules; four Sb2Te3 sheets oriented in the (0, 0, 1) direction; one Sb4Te3 sheet oriented in the (0, 0, 1) direction; and two SbTe sheets oriented in the (0, 0, 1) direction. In each Sb2Te3 sheet, there are two inequivalent Sb+1.75+ sites. In the first Sb+1.75+ site, Sb+1.75+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.19 Å) Sb–Te bond lengths. In the second Sb+1.75+ site, Sb+1.75+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.18 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted T-shaped geometry to three equivalent Sb+1.75+ atoms. In the second Te2- site, Te2- is bonded to six Sb+1.75+ atoms to form edge-sharing TeSb6 octahedra. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Sb+1.75+ atoms. In the Sb4Te3 sheet, there are two inequivalent Sb+1.75+ sites. In the first Sb+1.75+ site, Sb+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 3.59 Å. In the second Sb+1.75+ site, Sb+1.75+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.18 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Sb+1.75+ atoms. In the second Te2- site, Te2- is bonded to six equivalent Sb+1.75+ atoms to form edge-sharing TeSb6 octahedra. In each SbTe sheet, there are three inequivalent Sb+1.75+ sites. In the first Sb+1.75+ site, Sb+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 3.63 Å. In the second Sb+1.75+ site, Sb+1.75+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.02 Å) and three longer (3.19 Å) Sb–Te bond lengths. In the third Sb+1.75+ site, Sb+1.75+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.18 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Sb+1.75+ atoms. In the second Te2- site, Te2- is bonded to six Sb+1.75+ atoms to form edge-sharing TeSb6 octahedra. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Sb+1.75+ atoms.
DOI: 10.17188/1685530
title: Materials Data on Zn2Cr3FeO8 by Materials Project

description: Cr3FeZn2O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CrO6 octahedra. All Cr–O bond lengths are 2.03 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Fe–O bond lengths are 2.05 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are three shorter (2.00 Å) and one longer (2.03 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form distorted OZnCr3 trigonal pyramids that share corners with twelve OZnCr3 trigonal pyramids and edges with three equivalent OZnCr2Fe trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Cr3+, one Fe3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnCr2Fe trigonal pyramids.