cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685122
title: Materials Data on Tm12(OsC3)5 by Materials Project

description: Tm12(OsC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a rectangular see-saw-like geometry to four C+1.87- atoms. There are two shorter (2.45 Å) and two longer (2.49 Å) Tm–C bond lengths. In the second Tm3+ site, Tm3+ is bonded to five C+1.87- atoms to form distorted TmC5 square pyramids that share corners with three equivalent TmC5 square pyramids, a cornercorner with one CTm4C trigonal bipyramid, and an edgeedge with one TmC5 square pyramid. There are a spread of Tm–C bond distances ranging from 2.34–2.51 Å. In the third Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight C+1.87- atoms. There are a spread of Tm–C bond distances ranging from 2.51–2.85 Å. There are two inequivalent Os+1.60- sites. In the first Os+1.60- site, Os+1.60- is bonded in a 3-coordinate geometry to three C+1.87- atoms. There is one shorter (1.88 Å) and two longer (2.03 Å) Os–C bond length. In the second Os+1.60- site, Os+1.60- is bonded in a trigonal planar geometry to three equivalent C+1.87- atoms. All Os–C bond lengths are 1.92 Å. There are four inequivalent C+1.87- sites. In the first C+1.87- site, C+1.87- is bonded in a 6-coordinate geometry to four Tm3+, one Os+1.60-, and one C+1.87- atom. The C–C bond length is 1.34 Å. In the second C+1.87- site, C+1.87- is bonded to four Tm3+ and two equivalent Os+1.60- atoms to form CTm4Os2 octahedra that share corners with four equivalent CTm4Os2 octahedra, edges with four equivalent CTm5Os octahedra, and an edgeedge with one CTm4C trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–34°. In the third C+1.87- site, C+1.87- is bonded to four Tm3+ and one C+1.87- atom to form distorted CTm4C trigonal bipyramids that share corners with four equivalent CTm5Os octahedra, corners with two equivalent TmC5 square pyramids, corners with two equivalent CTm4C trigonal bipyramids, and edges with five CTm5Os octahedra. The corner-sharing octahedral tilt angles are 87°. In the fourth C+1.87- site, C+1.87- is bonded to five Tm3+ and one Os+1.60- atom to form CTm5Os octahedra that share corners with five equivalent CTm5Os octahedra, corners with two equivalent CTm4C trigonal bipyramids, edges with five CTm5Os octahedra, and edges with two equivalent CTm4C trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–50°.
DOI: 10.17188/1685123
title: Materials Data on ZnCu2 by Materials Project

description: Cu2Zn is beta-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cu is bonded to nine equivalent Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with three equivalent ZnZn6Cu6 cuboctahedra, corners with nine equivalent CuZn3Cu9 cuboctahedra, edges with nine equivalent ZnZn6Cu6 cuboctahedra, edges with fifteen equivalent CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with twelve equivalent CuZn3Cu9 cuboctahedra. There are three shorter (2.55 Å) and six longer (2.64 Å) Cu–Cu bond lengths. All Cu–Zn bond lengths are 2.60 Å. Zn is bonded to six equivalent Cu and six equivalent Zn atoms to form ZnZn6Cu6 cuboctahedra that share corners with six equivalent CuZn3Cu9 cuboctahedra, corners with six equivalent ZnZn6Cu6 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen equivalent CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with twelve equivalent CuZn3Cu9 cuboctahedra. All Zn–Zn bond lengths are 2.64 Å.
DOI: 10.17188/1685124
title: Materials Data on Nd13(B2O13)2 by Materials Project

description: Nd13(B2O13)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.65 Å. In the second Nd site, Nd is bonded to seven O atoms to form distorted edge-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.34–2.61 Å. In the third Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.61 Å. In the fourth Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.56 Å. In the fifth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.74 Å. In the sixth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.93 Å. In the seventh Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.27–3.11 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Nd and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to four Nd and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to three Nd and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four Nd and one B atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Nd and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Nd and one B atom. In the seventh O site, O is bonded to four Nd atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the eighth O site, O is bonded to four Nd atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the ninth O site, O is bonded to four Nd atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the tenth O site, O is bonded to four Nd atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the eleventh O site, O is bonded to four Nd atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the twelfth O site, O is bonded to four Nd atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the thirteenth O site, O is bonded to four Nd atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.
DOI: 10.17188/1685125
title: Materials Data on La3(AgSn)4 by Materials Project

description: La3(AgSn)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to six equivalent Ag and six Sn atoms. There are four shorter (3.38 Å) and two longer (3.48 Å) La–Ag bond lengths. There are two shorter (3.40 Å) and four longer (3.47 Å) La–Sn bond lengths. In the second La site, La is bonded to eight equivalent Ag and six Sn atoms to form distorted face-sharing LaAg8Sn6 octahedra. All La–Ag bond lengths are 3.86 Å. There are four shorter (3.32 Å) and two longer (3.42 Å) La–Sn bond lengths. Ag is bonded in a 10-coordinate geometry to five La, one Ag, and four Sn atoms. The Ag–Ag bond length is 2.88 Å. There are a spread of Ag–Sn bond distances ranging from 2.81–2.94 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three La and six equivalent Ag atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six La, two equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.88 Å.
DOI: 10.17188/1685126
title: Materials Data on Fe4OF7 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: 10.17188/1685127
title: Materials Data on La3Hg by Materials Project

description: La3Hg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to eight La and four equivalent Hg atoms to form distorted LaLa8Hg4 cuboctahedra that share corners with twelve equivalent LaLa8Hg4 cuboctahedra, edges with eight equivalent LaLa8Hg4 cuboctahedra, edges with eight equivalent HgLa12 cuboctahedra, faces with four equivalent HgLa12 cuboctahedra, and faces with ten equivalent LaLa8Hg4 cuboctahedra. There are four shorter (3.48 Å) and four longer (3.62 Å) La–La bond lengths. All La–Hg bond lengths are 3.62 Å. In the second La site, La is bonded in a square co-planar geometry to eight equivalent La and four equivalent Hg atoms. All La–Hg bond lengths are 3.48 Å. Hg is bonded to twelve La atoms to form HgLa12 cuboctahedra that share corners with four equivalent HgLa12 cuboctahedra, edges with eight equivalent HgLa12 cuboctahedra, edges with sixteen equivalent LaLa8Hg4 cuboctahedra, faces with four equivalent HgLa12 cuboctahedra, and faces with eight equivalent LaLa8Hg4 cuboctahedra.
DOI: 10.5284/1083537
title: Noss on Dart Marina. Historic Building Recording (OASIS ID: aecomltd1-390544)

description: Historic Building Recording of buildings on the Noss on Dart Marina site to allow implementation of Planning Application Ref. 2161/17/OPA.
DOI: 10.17188/1685128
title: Materials Data on LiFe2(PO4)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: 10.17188/1685129
title: Materials Data on Li2Si2Ni2O7 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: 10.17188/1685130
title: Materials Data on FeOF 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: 10.17188/1685131
title: Materials Data on FeSO10 by Materials Project

description: (FeSO5)2(O2)5 crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of three hexaoxane molecules; thirty-six oxygen molecules; and six FeSO5 ribbons oriented in the (0, 0, 1) direction. In each FeSO5 ribbon, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with two equivalent SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.95 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms.
DOI: 10.17188/1685133
title: Materials Data on Co3As2(HO)16 by Materials Project

description: Co3As2(HO)16 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Co3As2(HO)16 sheets oriented in the (0, 1, 0) direction. there are two 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 AsO4 tetrahedra. There are two shorter (2.05 Å) and four longer (2.19 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 AsO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.18 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 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 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Co2+, one As5+, and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.
DOI: 10.17188/1685134
title: Materials Data on SrVPO6 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: 10.17188/1685135
title: Materials Data on ErMnGa by Materials Project

description: ErMnGa crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to six Mn and five Ga atoms. There are four shorter (3.20 Å) and two longer (3.23 Å) Er–Mn bond lengths. There are three shorter (2.93 Å) and two longer (2.94 Å) Er–Ga bond lengths. In the second Er site, Er is bonded in a 5-coordinate geometry to six Mn and five Ga atoms. There are a spread of Er–Mn bond distances ranging from 3.21–3.26 Å. There are a spread of Er–Ga bond distances ranging from 2.91–2.94 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to six Mn and five Ga atoms. There are two shorter (3.19 Å) and four longer (3.25 Å) Er–Mn bond lengths. There are a spread of Er–Ga bond distances ranging from 2.92–2.94 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Er, two Mn, and four Ga atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Mn–Mn bond lengths. There are a spread of Mn–Ga bond distances ranging from 2.60–2.79 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Er, two equivalent Mn, and four Ga atoms. There are two shorter (2.60 Å) and two longer (2.77 Å) Mn–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Er and three Mn atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three Er and six Mn atoms.
DOI: 10.17188/1685136
title: Materials Data on KBaSb by Materials Project

description: KBaSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to four equivalent Ba2+ and four equivalent Sb3- atoms. All K–Ba bond lengths are 3.44 Å. All K–Sb bond lengths are 3.44 Å. Ba2+ is bonded in a distorted q6 geometry to four equivalent K1+ and six equivalent Sb3- atoms. All Ba–Sb bond lengths are 3.97 Å. Sb3- is bonded to four equivalent K1+ and six equivalent Ba2+ atoms to form a mixture of distorted face and corner-sharing SbK4Ba6 tetrahedra.
DOI: 10.17188/1685137
title: Materials Data on Ba3Pm by Materials Project

description: Ba3Pm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Pm atoms to form distorted BaBa8Pm4 cuboctahedra that share corners with four equivalent PmBa12 cuboctahedra, corners with fourteen equivalent BaBa8Pm4 cuboctahedra, edges with six equivalent PmBa12 cuboctahedra, edges with twelve equivalent BaBa8Pm4 cuboctahedra, faces with four equivalent PmBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Pm4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.11–4.41 Å. There are two shorter (4.13 Å) and two longer (4.26 Å) Ba–Pm bond lengths. Pm is bonded to twelve equivalent Ba atoms to form PmBa12 cuboctahedra that share corners with six equivalent PmBa12 cuboctahedra, corners with twelve equivalent BaBa8Pm4 cuboctahedra, edges with eighteen equivalent BaBa8Pm4 cuboctahedra, faces with eight equivalent PmBa12 cuboctahedra, and faces with twelve equivalent BaBa8Pm4 cuboctahedra.
DOI: 10.17188/1685138
title: Materials Data on Cs2ScTlI6 by Materials Project

description: Cs2ScTlI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent ScI6 octahedra, and faces with four equivalent TlI6 octahedra. All Cs–I bond lengths are 4.45 Å. Sc3+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent TlI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.90 Å. Tl1+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent ScI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.39 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Sc3+, and one Tl1+ atom.
DOI: 10.5284/1083538
title: St Hilda's College, New Front, Oxford. Test Pits (OASIS ID: oxfordar1-363843)

description: The results of a Watching Brief carried out on geotechnical investigations at the Site indicating the presence of in situ natural gravel deposits which raises the possibility that potential archaeological features of all archaeological periods may survive. Deposits may include: structural remains of the historic bridge crossing, remains of the medieval Boys Mill and former post medieval farm buildings. The Watching Brief also revealed that there is to be limited potential for in situ structural remains to the south of Milham Ford Building. It is highly likely that further work would be needed to mitigate the impact of the reduction of the underlying archaeological deposits, most likely in the form of an archaeological evaluation. An evaluation would help better understand the results of the Watching Brief of the geotechnical works and reveal the actual survival of archaeological remains at the site. This will assist in the formulation of a mitigation strategy intended to reduce or remove any impacts upon the archaeological resource within the Site.
DOI: 10.17188/1685139
title: Materials Data on YbMoBrO4 by Materials Project

description: Yb2Mo2O8BrBr crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one bromine molecule and one Yb2Mo2O8Br framework. In the Yb2Mo2O8Br framework, there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five O2- and one Br1- atom. There are a spread of Yb–O bond distances ranging from 2.26–2.53 Å. The Yb–Br bond length is 2.96 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.74 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Mo6+, and one Br1- atom. The O–Br bond length is 2.61 Å. In the second O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Mo6+ atom. Br1- is bonded in a 2-coordinate geometry to one Yb3+ and one O2- atom.
DOI: 10.17188/1685140
title: Materials Data on Na3Zr2Si2PO12 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: 10.17188/1685141
title: Materials Data on MnF3 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