cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717612
title: Materials Data on Ho3Si13Ir4 by Materials Project

description: Ho3Ir4Si13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ho3+ is bonded to twelve equivalent Si+2.15- atoms to form distorted HoSi12 cuboctahedra that share corners with eight equivalent IrSi6 pentagonal pyramids, edges with eight equivalent HoSi12 cuboctahedra, faces with two equivalent HoSi12 cuboctahedra, faces with four equivalent SiSi12 cuboctahedra, and faces with four equivalent IrSi6 pentagonal pyramids. There are eight shorter (3.08 Å) and four longer (3.19 Å) Ho–Si bond lengths. Ir+4.75+ is bonded to six equivalent Si+2.15- atoms to form distorted IrSi6 pentagonal pyramids that share corners with six equivalent HoSi12 cuboctahedra, corners with six equivalent IrSi6 pentagonal pyramids, faces with two equivalent SiSi12 cuboctahedra, and faces with three equivalent HoSi12 cuboctahedra. All Ir–Si bond lengths are 2.43 Å. There are two inequivalent Si+2.15- sites. In the first Si+2.15- site, Si+2.15- is bonded in a 2-coordinate geometry to three equivalent Ho3+, two equivalent Ir+4.75+, and one Si+2.15- atom. The Si–Si bond length is 2.84 Å. In the second Si+2.15- site, Si+2.15- is bonded to twelve equivalent Si+2.15- atoms to form SiSi12 cuboctahedra that share faces with twelve equivalent HoSi12 cuboctahedra and faces with eight equivalent IrSi6 pentagonal pyramids.
DOI: 10.17188/1717613
title: Materials Data on Ca2AlH10ClO8 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: 10.17188/1717614
title: Materials Data on Ni(SnN)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: 10.17188/1717615
title: Materials Data on CeFeAsO by Materials Project

description: CeFeAsO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Ce–As bond lengths are 3.21 Å. All Ce–O bond lengths are 2.34 Å. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.61 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Fe2+ atoms. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.
DOI: 10.17188/1717616
title: Materials Data on V4HC3 by Materials Project

description: V4C3H is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V+2.75+ sites. In the first V+2.75+ site, V+2.75+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing VC6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.08 Å) and three longer (2.10 Å) V–C bond lengths. In the second V+2.75+ site, V+2.75+ is bonded to three equivalent C4- and three equivalent H1+ atoms to form a mixture of edge and corner-sharing VH3C3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All V–C bond lengths are 2.00 Å. All V–H bond lengths are 2.09 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six V+2.75+ atoms to form CV6 octahedra that share corners with three equivalent CV6 octahedra, corners with three equivalent HV6 octahedra, edges with three equivalent HV6 octahedra, and edges with nine CV6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second C4- site, C4- is bonded to six equivalent V+2.75+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 1°. H1+ is bonded to six equivalent V+2.75+ atoms to form HV6 octahedra that share corners with six equivalent CV6 octahedra, edges with six equivalent CV6 octahedra, and edges with six equivalent HV6 octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1717618
title: Materials Data on Li4TiCo3O8 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: 10.17188/1717619
title: Materials Data on CsGeBr3 by Materials Project

description: CsGeBr3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m 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, and faces with eight equivalent GeBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.00–4.12 Å. Ge2+ is bonded to six equivalent Br1- atoms to form GeBr6 octahedra that share corners with six equivalent GeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.60 Å) and three longer (3.12 Å) Ge–Br bond lengths. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms.
DOI: 10.17188/1717620
title: Materials Data on U(GaCu3)2 by Materials Project

description: U(Cu3Ga)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 9-coordinate geometry to fifteen Cu and four Ga atoms. There are a spread of U–Cu bond distances ranging from 3.01–3.26 Å. There are one shorter (3.42 Å) and three longer (3.44 Å) U–Ga bond lengths. In the second U site, U is bonded in a 9-coordinate geometry to fifteen Cu and three equivalent Ga atoms. There are a spread of U–Cu bond distances ranging from 3.02–3.35 Å. All U–Ga bond lengths are 3.29 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to two U, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.66 Å. There are a spread of Cu–Ga bond distances ranging from 2.44–2.77 Å. In the second Cu site, Cu is bonded to three U, six Cu, and three Ga atoms to form a mixture of edge, corner, and face-sharing CuU3Ga3Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.49 Å. There are two shorter (2.61 Å) and one longer (2.89 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three U, six Cu, and two equivalent Ga atoms. Both Cu–Ga bond lengths are 2.50 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two U, eight Cu, and one Ga atom. The Ga–Ga bond length is 2.95 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one U, nine Cu, and three equivalent Ga atoms.
DOI: 10.17188/1717621
title: Materials Data on AlH18C6N2Cl3 by Materials Project

description: AlC6N2H18Cl3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four AlC6N2H18Cl3 clusters. Al3+ is bonded to two N3- and three Cl1- atoms to form AlN2Cl3 trigonal bipyramids that share corners with six CH3N tetrahedra. There are one shorter (2.27 Å) and one longer (2.32 Å) Al–N bond lengths. All Al–Cl bond lengths are 2.17 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share corners with two CH3N tetrahedra and a cornercorner with one AlN2Cl3 trigonal bipyramid. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share corners with two CH3N tetrahedra and a cornercorner with one AlN2Cl3 trigonal bipyramid. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share corners with two equivalent CH3N tetrahedra and a cornercorner with one AlN2Cl3 trigonal bipyramid. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share corners with two equivalent CH3N tetrahedra and a cornercorner with one AlN2Cl3 trigonal bipyramid. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Al3+ and three C2- atoms to form corner-sharing NAlC3 tetrahedra. In the second N3- site, N3- is bonded to one Al3+ and three C2- atoms to form corner-sharing NAlC3 tetrahedra. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1717622
title: Materials Data on KAlBP2O9 by Materials Project

description: KAlBP2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.80–3.32 Å. Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.89–1.95 Å. B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–47°. There is three shorter (1.53 Å) and one longer (1.62 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent K, one B, and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one B atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K, one B, and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K, one Al, and one P atom.
DOI: 10.17188/1717623
title: Materials Data on SmIClO13 by Materials Project

description: SmO7IO2ClO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four oxygen molecules; four ClO4 clusters; and one SmO7I sheet oriented in the (1, 0, 0) direction. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the SmO7I sheet, Sm is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.29–3.03 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sm atom. In the second O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (1.90 Å) and one longer (2.18 Å) O–I bond lengths. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.91 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Sm and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sm and one I atom. The O–I bond length is 1.91 Å. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Sm and one I atom. The O–I bond length is 2.00 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one O atom. I is bonded to five O atoms to form distorted edge-sharing IO5 square pyramids.
DOI: 10.17188/1717625
title: Materials Data on B4N2O11 by Materials Project

description: B4N2O11 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two B4N2O11 clusters. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.40–1.66 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.55 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.32 Å) N–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one N5+ and one O2- atom. The O–O bond length is 1.42 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one B3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one B3+ and one O2- atom.
DOI: 10.17188/1717626
title: Materials Data on Ca11(CrN5)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: 10.17188/1717627
title: Materials Data on Li3Fe4WO8 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: 10.25345/c5mr46
title: MassIVE MSV000086792 - FlouroMatch Modular and FlouroMatch Flow Software v2.3
title: Updated software that allows you to generate your own MS/MS spectra based on fragmentation rules or simply use the default 7000+ MS/MS spectra for annotation and processing of your non-targeted PFAS LC-HRMS/MS data. Contains three software: FluoroMatch Generator can be used to generate MS/MS spectra based on class/type specific fragmentation rules and SMILES strings indicating repeating units. For FluoroMatch Flow simply drag the correctly named vendor files onto the interface, select an output directory, and click Run. Performs file conversion, peak picking, blank filtering, identification, and combining positive and negative mode data. FluoroMatch Modular can be used to annotate PFAS from feature tables generated by user's upstream data-processing strategies. Data-dependent, targeted MS/MS, and/or AIF (Thermo only) scans are required for annotation. FlouroMatch Modular is compatible only with Negative mode data.
DOI: 10.17188/1717628
title: Materials Data on Zr(AlFe)6 by Materials Project

description: Fe6Al6Zr crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.19 Å) and eight longer (3.24 Å) Zr–Fe bond lengths. There are two shorter (2.82 Å) and six longer (2.94 Å) Zr–Al bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Zr, four Fe, and six Al atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Fe–Fe bond lengths. There are two shorter (2.50 Å) and four longer (2.57 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Fe, and six Al atoms. There are four shorter (2.57 Å) and two longer (2.60 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Zr, six Fe, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.82 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Zr, six Fe, and one Al atom. The Al–Al bond length is 2.78 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Zr, six Fe, and two equivalent Al atoms.
DOI: 10.17188/1717629
title: Materials Data on K2CoH2(SO4)2 by Materials Project

description: K2CoH2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.16 Å. Co2+ is bonded to two equivalent H1+ and four O2- atoms to form CoH2O4 octahedra that share corners with four equivalent SO4 tetrahedra. Both Co–H bond lengths are 1.56 Å. There are two shorter (1.93 Å) and two longer (2.12 Å) Co–O bond lengths. H1+ is bonded in a single-bond geometry to one Co2+ atom. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CoH2O4 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of S–O bond distances ranging from 1.47–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Co2+, and one S5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Co2+, and one S5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S5+ atom.
DOI: 10.17188/1717630
title: Materials Data on LiCe(WO4)2 by Materials Project

description: LiCe(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.41 Å. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.64 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.84–2.16 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three W6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ce3+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two W6+ atoms.