cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752198
title: Materials Data on CoP2O7 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: 10.17188/1752199
title: Materials Data on K3FeF6 by Materials Project

description: K3FeF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent FeF6 octahedra. All K–F bond lengths are 3.17 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.51 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 1.96 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Fe3+ atom.
DOI: 10.17188/1752200
title: Materials Data on Ca4Mn4O11 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: 10.17188/1752201
title: Materials Data on Mo3H12C4NO10 by Materials Project

description: Mo3O10N(CH3)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight tetramethylammonium molecules and one Mo3O10 framework. In the Mo3O10 framework, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in an octahedral geometry to six equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one O2- atom. The O–O bond length is 3.21 Å. In the fourth O2- site, O2- is bonded in an octahedral geometry to six equivalent O2- atoms.
DOI: 10.17188/1752202
title: Materials Data on Mn2V2PbO10 by Materials Project

description: V2Mn2PbO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent PbO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four equivalent VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mn–O bond distances ranging from 1.88–2.04 Å. Pb2+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with six equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (2.56 Å) and two longer (2.68 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Mn+4.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+ and two equivalent Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.50+, one Mn+4.50+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.50+ and one Pb2+ atom.
DOI: 10.17188/1752203
title: Materials Data on LiMn3Al2(HO2)6 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: 10.17188/1752204
title: Materials Data on Li2FePCO7 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: 10.17188/1752205
title: Materials Data on Li24Ti5Cr7O36 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: 10.17188/1752206
title: Materials Data on Lu2CuSb3 by Materials Project

description: (LuSb)2CuSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one copper molecule, and two LuSb clusters. In each LuSb cluster, Lu3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The Lu–Sb bond length is 2.59 Å. Sb+2.33- is bonded in a single-bond geometry to one Lu3+ atom.
DOI: 10.17188/1752208
title: Materials Data on FeCo2BO5 by Materials Project

description: Co2FeO2BO3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four CoO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–62°. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (2.05 Å) and four longer (2.17 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two shorter (2.09 Å) and four longer (2.13 Å) Co–O bond lengths. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Co–O bond distances ranging from 1.99–2.19 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+, two equivalent Co2+, and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent Fe3+ and two Co2+ atoms to form OFe2Co2 tetrahedra that share corners with three equivalent OFe2Co3 square pyramids, corners with three equivalent OFe2Co2 tetrahedra, and an edgeedge with one OFe2Co3 square pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Fe3+ and three Co2+ atoms to form OFe2Co3 square pyramids that share corners with two equivalent OFe2Co3 square pyramids, corners with three equivalent OFe2Co2 tetrahedra, edges with three equivalent OFe2Co3 square pyramids, and an edgeedge with one OFe2Co2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+, two equivalent Co2+, and one B3+ atom.
DOI: 10.17188/1752209
title: Materials Data on LiMn3Al2(HO2)6 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: 10.17188/1752210
title: Materials Data on CoAu(BrN)6 by Materials Project

description: AuBr4Co(NBr)2(N2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitrogen molecules, two AuBr4 clusters, and two Co(NBr)2 clusters. In each AuBr4 cluster, Au5+ is bonded in a square co-planar geometry to four Br1- atoms. There are two shorter (2.48 Å) and two longer (2.52 Å) Au–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Au5+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Au5+ atom. In each Co(NBr)2 cluster, Co3+ is bonded in a linear geometry to two equivalent N+0.33- atoms. Both Co–N bond lengths are 1.66 Å. N+0.33- is bonded in a distorted single-bond geometry to one Co3+ and one Br1- atom. The N–Br bond length is 1.77 Å. Br1- is bonded in a distorted single-bond geometry to one N+0.33- atom.
DOI: 10.17188/1752211
title: Materials Data on ZrPdAu2 by Materials Project

description: ZrPdAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrPdAu2 ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Au atoms. Both Zr–Au bond lengths are 2.58 Å. Pd is bonded in a linear geometry to two equivalent Au atoms. Both Pd–Au bond lengths are 2.59 Å. Au is bonded in a linear geometry to one Zr and one Pd atom.
DOI: 10.17188/1752212
title: Materials Data on Bi4S3N2 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: 10.17188/1752213
title: Materials Data on Mn3(O2F)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: 10.17188/1752214
title: Materials Data on CaLaVFeO6 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: 10.17188/1752215
title: Materials Data on SrCa7Mn6Al2O20 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: 10.17188/1752216
title: Materials Data on NdInO3 by Materials Project

description: NdInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent O2- atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, and faces with eight equivalent InO6 octahedra. All Nd–O bond lengths are 2.94 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.08 Å. O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent In3+ atoms.
DOI: 10.17188/1752217
title: Materials Data on TbNiSn2 by Materials Project

description: TbNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Tb–Ni bond distances ranging from 3.30–3.48 Å. There are a spread of Tb–Sn bond distances ranging from 3.13–3.20 Å. In the second Tb site, Tb is bonded in a 11-coordinate geometry to three Ni and nine Sn atoms. There are two shorter (3.09 Å) and one longer (3.53 Å) Tb–Ni bond lengths. There are a spread of Tb–Sn bond distances ranging from 3.16–3.52 Å. In the third Tb site, Tb is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.16 Å) and two longer (3.26 Å) Tb–Ni bond lengths. There are a spread of Tb–Sn bond distances ranging from 3.16–3.59 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Tb and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.76 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to three Tb and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.51–2.79 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to five Tb and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.68 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Tb, three equivalent Ni, and one Sn atom. The Sn–Sn bond length is 3.03 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Tb and three Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to four Tb and two Ni atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to four Tb and three Ni atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Tb, three Ni, and one Sn atom. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Tb and one Ni atom.
DOI: 10.17188/1752218
title: Materials Data on U2(Si2Ni)3 by Materials Project

description: U2(NiSi2)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U5+ is bonded in a 10-coordinate geometry to ten Si+2.67- atoms. There are a spread of U–Si bond distances ranging from 3.00–3.08 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.67- atoms. There are one shorter (2.25 Å) and four longer (2.29 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a body-centered cubic geometry to eight Si+2.67- atoms. All Ni–Si bond lengths are 2.36 Å. There are three inequivalent Si+2.67- sites. In the first Si+2.67- site, Si+2.67- is bonded in a 4-coordinate geometry to two equivalent U5+, four Ni2+, and five Si+2.67- atoms. There are one shorter (2.54 Å) and four longer (2.81 Å) Si–Si bond lengths. In the second Si+2.67- site, Si+2.67- is bonded in a 4-coordinate geometry to two equivalent U5+, four Ni2+, and five Si+2.67- atoms. The Si–Si bond length is 2.55 Å. In the third Si+2.67- site, Si+2.67- is bonded in a 9-coordinate geometry to six equivalent U5+, one Ni2+, and two equivalent Si+2.67- atoms. Both Si–Si bond lengths are 2.33 Å.
DOI: 10.25952/xj1s-vw66
title: Recognising the actual, expected and potential of the Nurse Consultant role in Australia

description: Data collection was for the purpose of PhD studies. Quantitative survey data targeting all CNC’s in HNELHD to explore work activity and patterns, networks, connectivity and practice domains. Focus groups with CNCs and managers and other stakeholders in HNELHD
description: Data collection was for the purpose of PhD studies. Quantitative survey data targeting all CNC’s in HNELHD to explore work activity and patterns, networks, connectivity and practice domains. Focus groups with CNCs and managers and other stakeholders in HNELHD
DOI: 10.17188/1752219
title: Materials Data on Y2CrN3 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: 10.17188/1752220
title: Materials Data on Y2(CuNi)5 by Materials Project

description: Y2(NiCu)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to twelve Ni and six Cu atoms. There are eight shorter (3.18 Å) and four longer (3.19 Å) Y–Ni bond lengths. There are two shorter (2.85 Å) and four longer (2.89 Å) Y–Cu bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to eight equivalent Ni and ten Cu atoms. All Y–Ni bond lengths are 3.19 Å. There are a spread of Y–Cu bond distances ranging from 2.87–3.19 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Y, four equivalent Ni, and four equivalent Cu atoms to form NiY4Cu4Ni4 cuboctahedra that share corners with four equivalent CuY4Cu4Ni4 cuboctahedra, corners with twelve NiY4Cu5Ni3 cuboctahedra, edges with ten NiY4Cu5Ni3 cuboctahedra, and faces with ten NiY4Cu4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. All Ni–Cu bond lengths are 2.46 Å. In the second Ni site, Ni is bonded to four Y, three Ni, and five Cu atoms to form NiY4Cu5Ni3 cuboctahedra that share corners with two equivalent CuY4Cu4Ni4 cuboctahedra, corners with fourteen NiY4Cu4Ni4 cuboctahedra, edges with two equivalent CuY4Cu4Ni4 cuboctahedra, edges with eight NiY4Cu4Ni4 cuboctahedra, faces with two equivalent CuY4Cu4Ni4 cuboctahedra, and faces with eight NiY4Cu4Ni4 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.51 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.44–2.51 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three Y, four equivalent Ni, and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.46 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three Y and six Ni atoms. In the third Cu site, Cu is bonded to four equivalent Y, four equivalent Ni, and four equivalent Cu atoms to form CuY4Cu4Ni4 cuboctahedra that share corners with four equivalent CuY4Cu4Ni4 cuboctahedra, corners with twelve NiY4Cu5Ni3 cuboctahedra, edges with two equivalent CuY4Cu4Ni4 cuboctahedra, edges with eight equivalent NiY4Cu5Ni3 cuboctahedra, faces with two equivalent CuY4Cu4Ni4 cuboctahedra, and faces with eight equivalent NiY4Cu5Ni3 cuboctahedra.
DOI: 10.17188/1752221
title: Materials Data on Mn3Fe8N9 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: 10.17188/1752222
title: Materials Data on FeH4(ClO)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: 10.17188/1752223
title: Materials Data on ZnS 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: 10.17188/1752224
title: Materials Data on Ba3Ac by Materials Project

description: Ba3Ac is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Ac atoms to form BaBa8Ac4 cuboctahedra that share corners with twelve equivalent BaBa8Ac4 cuboctahedra, edges with eight equivalent AcBa12 cuboctahedra, edges with sixteen BaBa8Ac4 cuboctahedra, faces with four equivalent AcBa12 cuboctahedra, and faces with fourteen BaBa8Ac4 cuboctahedra. There are four shorter (4.29 Å) and four longer (4.34 Å) Ba–Ba bond lengths. All Ba–Ac bond lengths are 4.34 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Ac atoms to form BaBa8Ac4 cuboctahedra that share corners with four equivalent BaBa8Ac4 cuboctahedra, corners with eight equivalent AcBa12 cuboctahedra, edges with twenty-four BaBa8Ac4 cuboctahedra, faces with six equivalent AcBa12 cuboctahedra, and faces with twelve BaBa8Ac4 cuboctahedra. All Ba–Ac bond lengths are 4.29 Å. Ac is bonded to twelve Ba atoms to form AcBa12 cuboctahedra that share corners with four equivalent AcBa12 cuboctahedra, corners with eight equivalent BaBa8Ac4 cuboctahedra, edges with eight equivalent AcBa12 cuboctahedra, edges with sixteen equivalent BaBa8Ac4 cuboctahedra, faces with four equivalent AcBa12 cuboctahedra, and faces with fourteen BaBa8Ac4 cuboctahedra.
DOI: 10.17188/1752225
title: Materials Data on Sr(SnHg)2 by Materials Project

description: Sr(HgSn)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to seven Hg and seven Sn atoms. There are a spread of Sr–Hg bond distances ranging from 3.50–3.92 Å. There are a spread of Sr–Sn bond distances ranging from 3.58–3.79 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Sr and four Sn atoms. There are a spread of Hg–Sn bond distances ranging from 2.92–3.21 Å. In the second Hg site, Hg is bonded in a 7-coordinate geometry to three equivalent Sr and four Sn atoms. There are a spread of Hg–Sn bond distances ranging from 2.91–3.26 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to three equivalent Sr, four Hg, and one Sn atom. The Sn–Sn bond length is 2.92 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Sr, four Hg, and one Sn atom. The Sn–Sn bond length is 2.95 Å.
DOI: 10.17188/1752226
title: Materials Data on LiFe(PO3)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