cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685098
title: Materials Data on BaAgSbS3 by Materials Project

description: BaAgSbS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.23–3.41 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.50 Å) and two longer (2.77 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.44 Å) and two longer (3.17 Å) Ag–S bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Ag1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two Ag1+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Ag1+, and one Sb3+ atom.
DOI: 10.17188/1685099
title: Materials Data on Li2TlIn by Materials Project

description: Li2TlIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent In atoms. All Li–Tl bond lengths are 2.97 Å. All Li–In bond lengths are 2.97 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Li atoms. In is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1685100
title: Materials Data on LiCoSiO4 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: 10.17188/1685102
title: Materials Data on Ba6Na2Mn2Nb2O17 by Materials Project

description: Na2Ba6Nb2Mn2O17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent MnO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.27 Å) and three longer (2.43 Å) Na–O bond lengths. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.81 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.87 Å. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.04 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (3.00 Å) and six longer (3.04 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NaO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.91 Å) and three longer (2.17 Å) Nb–O bond lengths. Mn5+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is one shorter (1.70 Å) and three longer (1.73 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one Mn5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one Mn5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Nb5+ atom.
DOI: 10.17188/1685103
title: Materials Data on Hf3Mg by Materials Project

description: MgHf3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Hf atoms to form MgHf12 cuboctahedra that share corners with six equivalent MgHf12 cuboctahedra, corners with twelve equivalent HfHf8Mg4 cuboctahedra, edges with eighteen equivalent HfHf8Mg4 cuboctahedra, faces with eight equivalent MgHf12 cuboctahedra, and faces with twelve equivalent HfHf8Mg4 cuboctahedra. There are six shorter (3.12 Å) and six longer (3.14 Å) Mg–Hf bond lengths. Hf is bonded to four equivalent Mg and eight equivalent Hf atoms to form HfHf8Mg4 cuboctahedra that share corners with four equivalent MgHf12 cuboctahedra, corners with fourteen equivalent HfHf8Mg4 cuboctahedra, edges with six equivalent MgHf12 cuboctahedra, edges with twelve equivalent HfHf8Mg4 cuboctahedra, faces with four equivalent MgHf12 cuboctahedra, and faces with sixteen equivalent HfHf8Mg4 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.12–3.16 Å.
DOI: 10.17188/1685104
title: Materials Data on Y2RhAu by Materials Project

description: Y2RhAu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2RhAu ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Rh and one Au atom. The Y–Rh bond length is 2.43 Å. The Y–Au bond length is 2.87 Å. Rh is bonded in a linear geometry to two equivalent Y atoms. Au is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1685105
title: Materials Data on GaFe3N by Materials Project

description: GaFe3N is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a linear geometry to four equivalent Ga and two equivalent N atoms. All Fe–Ga bond lengths are 2.64 Å. Both Fe–N bond lengths are 1.86 Å. Ga is bonded to twelve equivalent Fe atoms to form GaFe12 cuboctahedra that share corners with twelve equivalent GaFe12 cuboctahedra, faces with six equivalent GaFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra and faces with eight equivalent GaFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1685106
title: Materials Data on Lu5Tl3 by Materials Project

description: Lu5Tl3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six Tl atoms. There are four shorter (3.17 Å) and two longer (3.18 Å) Lu–Tl bond lengths. In the second Lu site, Lu is bonded in a 5-coordinate geometry to five Tl atoms. There are a spread of Lu–Tl bond distances ranging from 3.03–3.51 Å. In the third Lu site, Lu is bonded in a 5-coordinate geometry to five Tl atoms. There are a spread of Lu–Tl bond distances ranging from 3.02–3.51 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to nine Lu atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Lu atoms.
DOI: 10.17188/1685107
title: Materials Data on Zr(SO6)2 by Materials Project

description: Zr(SO6)2 crystallizes in the orthorhombic Fddd space group. The structure is two-dimensional and consists of four Zr(SO6)2 sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.17 Å) and four longer (2.21 Å) Zr–O bond lengths. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the second O site, O is bonded in a single-bond geometry to one Zr atom. In the third O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1685108
title: Materials Data on SrMn2(SiO5)2 by Materials Project

description: SrMn2(SiO5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.70 Å. Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MnO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn5+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Mn5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Sr2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Mn5+, and one Si4+ atom.
DOI: 10.17188/1685109
title: Materials Data on LiTiCrO4 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: 10.17188/1685113
title: Materials Data on H4C2N3Cl by Materials Project

description: C2N3H4Cl crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four C2N3H4Cl ribbons oriented in the (1, 1, 0) direction. there are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.31 Å) and one longer (1.37 Å) C–N bond length. The C–H bond length is 1.09 Å. In the second C3+ site, C3+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.33 Å) and one longer (1.35 Å) C–N bond length. The C–H bond length is 1.09 Å. In the third C3+ site, C3+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–H bond length is 1.09 Å. In the fourth C3+ site, C3+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–H bond length is 1.09 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one C3+ and one N3- atom. The N–N bond length is 1.36 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C3+ and one H1+ atom. The N–H bond length is 1.07 Å. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one C3+, one N3-, and one H1+ atom. The N–H bond length is 1.07 Å. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one C3+, one N3-, and one H1+ atom. The N–N bond length is 1.36 Å. The N–H bond length is 1.05 Å. In the fifth N3- site, N3- is bonded in a distorted water-like geometry to one C3+ and one N3- atom. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to two C3+ and one H1+ atom. The N–H bond length is 1.06 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.09 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.05 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 1.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one Cl1- atom. The H–Cl bond length is 1.95 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two H1+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two H1+ atoms.
DOI: 10.17188/1685114
title: Materials Data on KEr(SO5)2 by Materials Project

description: KEr(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.32 Å. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.25–2.48 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Er atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Er and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one Er, and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Er, and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one K, one Er, and one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one Er atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one S atom.
DOI: 10.17188/1685115
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.94 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–2.93 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–2.84 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.02 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–2.89 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.02 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.01 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.90 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.45 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.79 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to six Mg atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.80 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.
DOI: 10.17188/1685116
title: Materials Data on Nb3Si by Materials Project

description: Nb3Si crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to three equivalent Nb and three equivalent Si atoms. There are one shorter (2.83 Å) and two longer (2.84 Å) Nb–Nb bond lengths. All Nb–Si bond lengths are 2.65 Å. In the second Nb site, Nb is bonded to twelve Nb atoms to form a mixture of face, edge, and corner-sharing NbNb12 cuboctahedra. There are four shorter (3.17 Å) and two longer (3.21 Å) Nb–Nb bond lengths. Si is bonded in a 6-coordinate geometry to six equivalent Nb atoms.
DOI: 10.17188/1685117
title: Materials Data on Ti2FeRh by Materials Project

description: Ti2FeRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2FeRh ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Fe and one Rh atom. The Ti–Fe bond length is 1.93 Å. The Ti–Rh bond length is 2.20 Å. Fe is bonded in a linear geometry to two equivalent Ti atoms. Rh is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1685118
title: Materials Data on HgC4NCl3 by Materials Project

description: C(HgCl2)2C2NC4NClCCl crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two ch3nc molecules; two chloromethane molecules; two methane molecules; two C4NCl clusters; and two HgCl2 ribbons oriented in the (1, 0, 0) direction. In each C4NCl cluster, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.30 Å. The C–N bond length is 1.21 Å. In the second C1+ site, C1+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.31 Å. The C–Cl bond length is 1.71 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.29 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one C1+ atom. N3- is bonded in a bent 150 degrees geometry to two C1+ atoms. Cl1- is bonded in a single-bond geometry to one C1+ atom. In each HgCl2 ribbon, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.32–3.19 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.31–3.20 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Hg2+ atoms.
DOI: 10.17188/1685119
title: Materials Data on MnOF 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: 10.17188/1685120
title: Materials Data on Eu3S4 by Materials Project

description: Eu3S4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Eu+2.67+ is bonded to eight equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing EuS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.08 Å) Eu–S bond lengths. S2- is bonded to six equivalent Eu+2.67+ atoms to form a mixture of distorted edge, corner, and face-sharing SEu6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°.
DOI: 10.5284/1083536
title: Land off Hastings Hill, Churchill, Oxfordshire. Evaluation (OASIS ID: oxfordar1-285373)

description: Oxford Archaeology (OA) was commissioned by H Willis Ltd, via Savills (UK) Ltd, to undertake an archaeological evaluation of a proposed housing development, comprising a geophysical survey, followed by trial trenching on Land off Hastings Hill, Churchill, Oxfordshire. The evaluation has demonstrated that there are features of medieval to post-medieval date throughout the application site. Each of the four trenches contained multiple features or deposits of this broad date. The most complex and potentially important remains were found in the higher south-eastern part of the site (Trenches 3 and 4). These include faced stone walls and stoney layers that may be part of medieval/ post-medieval house plots and/or cultivation terraces.