cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1693037
title: Materials Data on Li2OsO6 by Materials Project

description: Li2OsO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent OsO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Li–O bond distances ranging from 2.15–2.32 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with three equivalent OsO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Li–O bond distances ranging from 2.03–2.28 Å. Os is bonded to six O atoms to form distorted OsO6 octahedra that share corners with two equivalent LiO6 octahedra and edges with five LiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Os–O bond distances ranging from 1.75–2.07 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two Li and one Os atom. In the second O site, O is bonded in a water-like geometry to one Li and one Os atom. In the third O site, O is bonded in a see-saw-like geometry to three Li and one Os atom.
DOI: 10.17188/1693038
title: Materials Data on KU2(B5O12)2 by Materials Project

description: KU2(B5O12)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two KU2(B5O12)2 sheets oriented in the (0, 0, 1) direction. K is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.33 Å. U is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) U–O bond length. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.46 Å) and three longer (1.48 Å) B–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one B atom. In the second O site, O is bonded in a single-bond geometry to one K and one B atom. In the third O site, O is bonded in a distorted water-like geometry to two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one K and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a single-bond geometry to one U atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a single-bond geometry to one K and one U atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms.
DOI: 10.17188/1693039
title: Materials Data on LiMnPO4F 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: 10.17188/1693041
title: Materials Data on CeSi3Pt by Materials Project

description: CePtSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to five equivalent Pt and twelve Si atoms. There are one shorter (3.35 Å) and four longer (3.38 Å) Ce–Pt bond lengths. There are a spread of Ce–Si bond distances ranging from 3.12–3.33 Å. Pt is bonded in a 5-coordinate geometry to five equivalent Ce and five Si atoms. There are one shorter (2.41 Å) and four longer (2.42 Å) Pt–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four equivalent Ce and two equivalent Pt atoms. In the second Si site, Si is bonded in a distorted single-bond geometry to four equivalent Ce and one Pt atom.
DOI: 10.17188/1693042
title: Materials Data on CsHoSiS4 by Materials Project

description: CsHoSiS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.45–3.87 Å. Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent HoS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent HoS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Ho–S bond distances ranging from 2.78–2.98 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one HoS7 pentagonal bipyramid and edges with three equivalent HoS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Ho3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Ho3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and one Si4+ atom.
DOI: 10.17188/1693043
title: Materials Data on Hg2Br2N by Materials Project

description: Hg2NBr2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to five Br1- atoms to form corner-sharing HgBr5 trigonal bipyramids. There are a spread of Hg–Br bond distances ranging from 2.62–3.11 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N2- and four Br1- atoms. Both Hg–N bond lengths are 2.08 Å. There are a spread of Hg–Br bond distances ranging from 3.25–3.62 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N2- and four Br1- atoms. Both Hg–N bond lengths are 2.08 Å. There are a spread of Hg–Br bond distances ranging from 3.25–3.62 Å. N2- is bonded in a trigonal planar geometry to three Hg2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to eight Hg2+ atoms to form distorted corner-sharing BrHg8 hexagonal bipyramids. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms.
DOI: 10.17188/1693044
title: Materials Data on LaMnO3 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: 10.17188/1693045
title: Materials Data on Na4(NiO2)5 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: 10.17188/1693047
title: Materials Data on Th4C3 by Materials Project

description: Th4C3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Th4C3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Th sites. In the first Th site, Th is bonded to six C atoms to form a mixture of edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.64 Å) and three longer (2.79 Å) Th–C bond lengths. In the second Th site, Th is bonded in a 3-coordinate geometry to three equivalent C atoms. All Th–C bond lengths are 2.49 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second C site, C is bonded to six equivalent Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1693048
title: Materials Data on U3Ni3Bi4 by Materials Project

description: U3Ni3Bi4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent Ni and eight equivalent Bi atoms. All U–Ni bond lengths are 2.95 Å. All U–Bi bond lengths are 3.33 Å. Ni is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.69 Å. Bi is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Ni atoms.
DOI: 10.17188/1693049
title: Materials Data on PrInNi by Materials Project

description: PrNiIn is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Ni and six In atoms to form a mixture of edge and face-sharing PrIn6Ni6 cuboctahedra. There are four shorter (3.24 Å) and two longer (3.34 Å) Pr–Ni bond lengths. There are two shorter (3.26 Å) and four longer (3.27 Å) Pr–In bond lengths. In the second Pr site, Pr is bonded to six Ni and six In atoms to form a mixture of edge and face-sharing PrIn6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.24–3.29 Å. There are two shorter (3.26 Å) and four longer (3.28 Å) Pr–In bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six Pr and three In atoms. All Ni–In bond lengths are 2.60 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three In atoms. There are one shorter (2.65 Å) and two longer (2.66 Å) Ni–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Pr and three Ni atoms. In the second In site, In is bonded in a 9-coordinate geometry to six Pr and three Ni atoms.
DOI: 10.17188/1693050
title: Materials Data on V2OF5 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: 10.17188/1693051
title: Materials Data on Fe5Co3O16 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: 10.17188/1693052
title: Materials Data on Sr2LiZn by Materials Project

description: LiSr2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiSr2Zn ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Sr atoms. Both Li–Sr bond lengths are 3.61 Å. Sr is bonded in a linear geometry to one Li and one Zn atom. The Sr–Zn bond length is 3.53 Å. Zn is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1693053
title: Materials Data on Li3Cr2(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: 10.17188/1693054
title: Materials Data on Dy5(In2Pd)2 by Materials Project

description: Dy5(PdIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.23 Å) and four longer (3.34 Å) Dy–In bond lengths. In the second Dy site, Dy is bonded in a 10-coordinate geometry to four equivalent Pd and six In atoms. There are two shorter (2.95 Å) and two longer (2.97 Å) Dy–Pd bond lengths. There are a spread of Dy–In bond distances ranging from 3.32–3.44 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to two equivalent Pd and six In atoms. Both Dy–Pd bond lengths are 2.86 Å. There are a spread of Dy–In bond distances ranging from 3.22–3.41 Å. Pd is bonded in a 9-coordinate geometry to six Dy and three In atoms. There are a spread of Pd–In bond distances ranging from 2.96–3.33 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to eight Dy, one Pd, and one In atom. The In–In bond length is 3.31 Å. In the second In site, In is bonded in a 11-coordinate geometry to eight Dy, two equivalent Pd, and one In atom.
DOI: 10.17188/1693055
title: Materials Data on Ga16Rh3 by Materials Project

description: Rh3Ga16 crystallizes in the orthorhombic Ccce space group. The structure is two-dimensional and consists of two Rh3Ga16 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.44–2.72 Å. In the second Rh site, Rh is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.45–2.78 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a linear geometry to two Rh and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.83–2.88 Å. In the second Ga site, Ga is bonded in a distorted single-bond geometry to one Rh atom. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.71–2.86 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh and three equivalent Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.90 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh and seven Ga atoms. The Ga–Ga bond length is 2.71 Å.
DOI: 10.17188/1693056
title: Materials Data on SrMg by Materials Project

description: SrMg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to four Mg atoms. There are two shorter (3.60 Å) and two longer (3.79 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.55–3.82 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to six Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.58–3.90 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Sr atoms. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Sr atoms. In the third Mg site, Mg is bonded to four Sr atoms to form distorted corner-sharing MgSr4 tetrahedra.
DOI: 10.17188/1693057
title: Materials Data on LiMgCr7(SO4)12 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: 10.17188/1693058
title: Materials Data on Ce(Co2B)6 by Materials Project

description: CeCo12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ce–B bond lengths are 3.07 Å. There are two inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.09 Å) and one longer (2.12 Å) Co–B bond lengths. In the second Co+1.25+ site, Co+1.25+ is bonded to four equivalent B3- atoms to form a mixture of distorted corner and edge-sharing CoB4 trigonal pyramids. There are two shorter (2.03 Å) and two longer (2.04 Å) Co–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Co+1.25+ atoms.
DOI: 10.17632/vp5jgnvm95.2
title: Al2O3:C Optically Stimulated Luminescence 2D dosimetry applied to magnetic resonance guided radiotherapy

description: Data on optically stimulated luminescence (OSL) detectors (Al2O3:C) and films irradiated at the Fondazione Policlinico Universitario ‘‘A. Gemelli’’ using a MRIdian system (ViewRay Inc., Mountain View, California, USA). The results are described in the publication Shrestha, N., Yukihara, E.G., Cusumano, D. and Placidi, L., 2020. Al2O3:C and Al2O3:C,Mg optically stimulated luminescence 2D dosimetry applied to magnetic resonance guided radiotherapy. Radiat. Meas. 138, 106439.Experimental description is provided in the associated publication.
DOI: 10.17188/1693059
title: Materials Data on LiNi(SO4)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: 10.17188/1693060
title: Materials Data on Co2Sb2O7 by Materials Project

description: Co2Sb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Co2+ is bonded to eight O2- atoms to form distorted CoO8 hexagonal bipyramids that share edges with six equivalent CoO8 hexagonal bipyramids and edges with six equivalent SbO6 octahedra. There are two shorter (2.20 Å) and six longer (2.48 Å) Co–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent CoO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Sb–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Co2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to four equivalent Co2+ atoms to form corner-sharing OCo4 tetrahedra.
DOI: 10.17188/1693061
title: Materials Data on LiVP2(HO4)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: 10.17188/1693063
title: Materials Data on Cs2TeH6SeO10 by Materials Project

description: Cs2H6TeSeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.46 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.95 Å) and two longer (1.97 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one Te6+ atom.
DOI: 10.17188/1693064
title: Materials Data on Li3As by Materials Project

description: Li3As crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent As3- atoms to form face-sharing LiAs6 octahedra. All Li–As bond lengths are 3.08 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Li–As bond lengths are 2.58 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Li1+ and four equivalent As3- atoms. The Li–Li bond length is 2.46 Å. There are a spread of Li–As bond distances ranging from 2.57–2.91 Å. As3- is bonded in a 12-coordinate geometry to twelve Li1+ atoms.