cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740255
title: Materials Data on Tb4Co by Materials Project

description: Tb4Co is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Tb4Co clusters. Tb is bonded in a single-bond geometry to one Co atom. The Tb–Co bond length is 2.48 Å. Co is bonded in a tetrahedral geometry to four equivalent Tb atoms.
DOI: 10.17188/1740256
title: Materials Data on Mo2CN by Materials Project

description: Mo2N(C) is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to four equivalent C4- and two equivalent N3- atoms to form a mixture of distorted edge, face, and corner-sharing MoC4N2 pentagonal pyramids. All Mo–C bond lengths are 2.20 Å. Both Mo–N bond lengths are 2.20 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to two equivalent C4- and four equivalent N3- atoms to form distorted MoC2N4 pentagonal pyramids that share corners with twelve MoC4N2 pentagonal pyramids, edges with six MoC4N2 pentagonal pyramids, and faces with two equivalent MoC2N4 pentagonal pyramids. Both Mo–C bond lengths are 2.19 Å. All Mo–N bond lengths are 2.20 Å. C4- is bonded to six Mo+3.50+ atoms to form distorted CMo6 pentagonal pyramids that share corners with four equivalent CMo6 pentagonal pyramids, corners with eight equivalent NMo6 pentagonal pyramids, edges with two equivalent CMo6 pentagonal pyramids, edges with four equivalent NMo6 pentagonal pyramids, and faces with two equivalent CMo6 pentagonal pyramids. N3- is bonded to six Mo+3.50+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four equivalent NMo6 pentagonal pyramids, corners with eight equivalent CMo6 pentagonal pyramids, edges with two equivalent NMo6 pentagonal pyramids, edges with four equivalent CMo6 pentagonal pyramids, and faces with two equivalent NMo6 pentagonal pyramids.
DOI: 10.17188/1740258
title: Materials Data on La15Mn16O48 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: 10.17188/1740259
title: Materials Data on Pr2(MoO4)3 by Materials Project

description: Pr2Mo3O12 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.54 Å. In the second Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra and an edgeedge with one PrO7 pentagonal bipyramid. There are a spread of Pr–O bond distances ranging from 2.37–2.55 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent PrO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one PrO7 pentagonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent PrO7 pentagonal bipyramids. All Mo–O bond lengths are 1.79 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Pr3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom.
DOI: 10.17188/1740261
title: Materials Data on Li2PWCO7 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: 10.17188/1740262
title: Materials Data on Na3Nb by Materials Project

description: Na3Nb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Nb atoms to form distorted NaNa8Nb4 cuboctahedra that share corners with twelve equivalent NaNa8Nb4 cuboctahedra, edges with eight equivalent NaNa8Nb4 cuboctahedra, edges with eight equivalent NbNa12 cuboctahedra, faces with four equivalent NbNa12 cuboctahedra, and faces with ten equivalent NaNa8Nb4 cuboctahedra. There are four shorter (3.37 Å) and four longer (3.52 Å) Na–Na bond lengths. All Na–Nb bond lengths are 3.52 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Nb atoms. All Na–Nb bond lengths are 3.37 Å. Nb is bonded to twelve Na atoms to form NbNa12 cuboctahedra that share corners with four equivalent NbNa12 cuboctahedra, edges with eight equivalent NbNa12 cuboctahedra, edges with sixteen equivalent NaNa8Nb4 cuboctahedra, faces with four equivalent NbNa12 cuboctahedra, and faces with eight equivalent NaNa8Nb4 cuboctahedra.
DOI: 10.17188/1740263
title: Materials Data on YbFeSi by Materials Project

description: YbFeSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Yb2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are four shorter (3.06 Å) and one longer (3.34 Å) Yb–Si bond lengths. Fe2+ is bonded to four equivalent Si4- atoms to form a mixture of distorted corner and edge-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.32 Å. Si4- is bonded in a 10-coordinate geometry to five equivalent Yb2+ and four equivalent Fe2+ atoms.
DOI: 10.17188/1740265
title: Materials Data on FeP2O7 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: 10.17188/1740266
title: Materials Data on YbScAl4 by Materials Project

description: YbScAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to four equivalent Sc and twelve equivalent Al atoms. All Yb–Sc bond lengths are 3.37 Å. All Yb–Al bond lengths are 3.22 Å. Sc is bonded in a 12-coordinate geometry to four equivalent Yb and twelve equivalent Al atoms. All Sc–Al bond lengths are 3.22 Å. Al is bonded to three equivalent Yb, three equivalent Sc, and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlYb3Sc3Al6 cuboctahedra. There are three shorter (2.74 Å) and three longer (2.75 Å) Al–Al bond lengths.
DOI: 10.17188/1740267
title: Materials Data on Co2OF3 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: 10.17188/1740268
title: Materials Data on Zn(SbO2)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: 10.17188/1740269
title: Materials Data on Ca8TiMn7O24 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: 10.17188/1740270
title: Materials Data on Sr2TiFeO6 by Materials Project

description: Sr2TiFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent FeO6 octahedra. All Sr–O bond lengths are 2.79 Å. Ti is bonded to six equivalent O atoms to form TiO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.96 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.98 Å. O is bonded in a distorted linear geometry to four equivalent Sr, one Ti, and one Fe atom.
DOI: 10.17188/1740271
title: Materials Data on Tb3Mn3Ga2Si by Materials Project

description: Tb3Mn3Ga2Si crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to six equivalent Mn, three Ga, and two equivalent Si atoms. There are a spread of Tb–Mn bond distances ranging from 3.20–3.36 Å. There are one shorter (2.94 Å) and two longer (2.98 Å) Tb–Ga bond lengths. Both Tb–Si bond lengths are 2.95 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Tb, two equivalent Mn, three Ga, and one Si atom. Both Mn–Mn bond lengths are 2.87 Å. There are two shorter (2.67 Å) and one longer (2.80 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.69 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to three equivalent Tb and six equivalent Mn atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Mn atoms. Si is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Mn atoms.
DOI: 10.17188/1740272
title: Materials Data on Sc(P2Rh3)2 by Materials Project

description: Sc(Rh3P2)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Sc is bonded to six equivalent Rh and six equivalent P atoms to form face-sharing ScP6Rh6 cuboctahedra. All Sc–Rh bond lengths are 2.98 Å. All Sc–P bond lengths are 2.92 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Rh–P bond distances ranging from 2.42–2.59 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Sc and four P atoms. There are a spread of Rh–P bond distances ranging from 2.28–2.51 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Rh atoms. In the second P site, P is bonded in a 8-coordinate geometry to two equivalent Sc and six Rh atoms.
DOI: 10.17188/1740273
title: Materials Data on Ba2AsBr by Materials Project

description: Ba2AsBr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2AsBr ribbons oriented in the (1, 0, 0) direction. Ba2+ is bonded in a linear geometry to one As3- and one Br1- atom. The Ba–As bond length is 2.88 Å. The Ba–Br bond length is 3.28 Å. As3- is bonded in a linear geometry to two equivalent Ba2+ atoms. Br1- is bonded in a linear geometry to two equivalent Ba2+ atoms.
DOI: 10.17188/1740274
title: Materials Data on Ce2Si2NiPt by Materials Project

description: Ce2PtNiSi2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to two equivalent Pt2- and six Si4- atoms. Both Ce–Pt bond lengths are 3.13 Å. There are four shorter (3.09 Å) and two longer (3.11 Å) Ce–Si bond lengths. In the second Ce4+ site, Ce4+ is bonded in a 10-coordinate geometry to four equivalent Pt2- and six Si4- atoms. All Ce–Pt bond lengths are 3.14 Å. There are four shorter (3.12 Å) and two longer (3.23 Å) Ce–Si bond lengths. Pt2- is bonded in a 3-coordinate geometry to six Ce4+ and three Si4- atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) Pt–Si bond lengths. Ni2+ is bonded in a trigonal planar geometry to three Si4- atoms. There are two shorter (2.29 Å) and one longer (2.31 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to six Ce4+, two equivalent Pt2-, and one Ni2+ atom. In the second Si4- site, Si4- is bonded in a 1-coordinate geometry to six Ce4+, one Pt2-, and two equivalent Ni2+ atoms.
DOI: 10.17188/1740275
title: Materials Data on CoSeO3 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: 10.17188/1740276
title: Materials Data on BaLaCo2O5 by Materials Project

description: LaBaCo2O5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.13 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.53 Å) La–O bond lengths. Co+2.50+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five equivalent CoO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.98–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Co+2.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Co+2.50+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+2.50+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1740277
title: Materials Data on Cr4OF11 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: 10.17188/1740280
title: Materials Data on Li4Mn3Cr3(CoO8)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: 10.17188/1740281
title: Materials Data on Li24Mn5Cr7O36 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: 10.17188/1740282
title: Materials Data on SiS2 by Materials Project

description: SiS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing SiS4 tetrahedra. There are two shorter (2.15 Å) and two longer (2.16 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing SiS4 tetrahedra. There are three shorter (2.15 Å) and one longer (2.17 Å) Si–S bond lengths. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing SiS4 tetrahedra. There are two shorter (2.15 Å) and two longer (2.16 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two Si4+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two Si4+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two Si4+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two Si4+ atoms. In the sixth S2- site, S2- is bonded in an L-shaped geometry to two Si4+ atoms.
DOI: 10.17188/1740283
title: Materials Data on Rb2PSO8 by Materials Project

description: Rb2PSO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.31 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.38 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two Rb and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the fifth O site, O is bonded in a single-bond geometry to two Rb and one P atom. In the sixth O site, O is bonded in a single-bond geometry to two Rb and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Rb and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom.
DOI: 10.17188/1740284
title: Materials Data on YbSnIr by Materials Project

description: YbIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are one shorter (2.98 Å) and four longer (3.05 Å) Yb–Ir bond lengths. There are two shorter (3.21 Å) and four longer (3.34 Å) Yb–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.82 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.75 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Yb and four Ir atoms.
DOI: 10.17188/1740285
title: Materials Data on Sb2N3Cl7O by Materials Project

description: Sb2N3OCl7 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Sb5+ is bonded to one O2- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing SbCl4O trigonal bipyramids. The Sb–O bond length is 1.97 Å. There are a spread of Sb–Cl bond distances ranging from 2.37–2.70 Å. There are four inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 2.69 Å. In the second N+0.33- site, N+0.33- is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All N–Cl bond lengths are 3.22 Å. In the third N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to seven Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.39–3.66 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.62 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb5+ and one N+0.33- atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Sb5+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to two N+0.33- atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Sb5+ and two equivalent N+0.33- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ and one N+0.33- atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ and two N+0.33- atoms.
DOI: 10.5281/zenodo.4478895
title: Doctoral Studies as part of an Innovative Training Network (ITN): Early Stage Researcher (ESR) experiences - supplemental material & data

description: Table and data repository for the manuscript "Doctoral Studies as part of an Innovative Training Network (ITN): Early Stage Researcher (ESR) experiences" <strong>Supplemental Tables:</strong> table1_ESIT Project Table table2_TIN-ACT Project Table table3_ITN_tinnitus table4_ITN_other table5_Individual PhDs <strong>Individual-level and de-identified survey data (raw data):</strong> raw_data_ITN_tinnitus (survey results from PhDs as part of an ITN with a focus on tinnitus) raw_data_ITN_other (survey results from PhDs associated to ITNs with another focus) raw_data_Individual_Phds (survey results from PhDs not part of an ITN)