cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1406097
title: Materials Data on AlV2O4 by Materials Project

description: AlV2O4 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent VO6 octahedra. All V–O bond lengths are 2.16 Å. In the second V+2.50+ site, V+2.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent VO6 octahedra. All V–O bond lengths are 2.10 Å. In the third V+2.50+ site, V+2.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six AlO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.05–2.16 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There is three shorter (1.78 Å) and one longer (1.82 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There is three shorter (1.79 Å) and one longer (1.82 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent V+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent V+2.50+ and one Al3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+2.50+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+2.50+ and one Al3+ atom.
DOI: 10.17188/1406098
title: Materials Data on Li5P(S2Cl)2 by Materials Project

description: Li5P(S2Cl)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three S2- and two equivalent Cl1- atoms to form distorted LiS3Cl2 trigonal bipyramids that share corners with three equivalent LiS2Cl2 tetrahedra, corners with three equivalent PS4 tetrahedra, corners with five equivalent LiS3Cl2 trigonal bipyramids, and edges with four equivalent LiS3Cl2 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.52–2.76 Å. There are one shorter (2.38 Å) and one longer (2.74 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to two equivalent S2- and two equivalent Cl1- atoms to form LiS2Cl2 tetrahedra that share corners with two equivalent PS4 tetrahedra and corners with twelve equivalent LiS3Cl2 trigonal bipyramids. Both Li–S bond lengths are 2.49 Å. Both Li–Cl bond lengths are 2.33 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent LiS2Cl2 tetrahedra and corners with twelve equivalent LiS3Cl2 trigonal bipyramids. There are two shorter (2.06 Å) and two longer (2.07 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one P5+ atom. In the second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five Li1+ atoms.
DOI: 10.17188/1406099
title: Materials Data on H4PbI3N by Materials Project

description: NH4PbI3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one ammonium molecule and one PbI3 framework. In the PbI3 framework, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.18 Å) and four longer (3.19 Å) Pb–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a linear geometry to two equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a linear geometry to two equivalent Pb2+ atoms.
DOI: 10.17188/1406100
title: Materials Data on NaOsO3 by Materials Project

description: NaOsO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent OsO6 octahedra. There are a spread of Na–O bond distances ranging from 2.70–2.78 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Os–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Os5+ atoms to form a mixture of distorted face, edge, and corner-sharing ONa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Os5+ atoms to form a mixture of distorted face, edge, and corner-sharing ONa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Os5+ atoms to form a mixture of distorted face, edge, and corner-sharing ONa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
DOI: 10.17188/1406101
title: Materials Data on KBaBiTeO6 by Materials Project

description: KBaBiTeO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with four equivalent BiO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of K–O bond distances ranging from 2.85–3.25 Å. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent BiO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.25 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent TeO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Bi–O bond distances ranging from 2.28–2.40 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Te–O bond distances ranging from 1.95–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+, one Bi3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Bi3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Ba2+, one Bi3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Ba2+, one Bi3+, and one Te6+ atom.
DOI: 10.17188/1406104
title: Materials Data on NaCr2P2O9 by Materials Project

description: NaCr2P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.88 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.83–2.05 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cr+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Cr+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cr+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr+3.50+ and one P5+ atom.
DOI: 10.17188/1406105
title: Materials Data on Nb3SiO10 by Materials Project

description: Nb3SiO10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and an edgeedge with one SiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Nb–O bond distances ranging from 1.87–2.15 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.58 Å. In the third Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with four equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–55°. There are a spread of Nb–O bond distances ranging from 1.85–2.24 Å. Si is bonded to six O atoms to form SiO6 octahedra that share corners with four equivalent NbO6 octahedra and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–48°. There are a spread of Si–O bond distances ranging from 1.76–1.87 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Nb and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Nb atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Nb and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Nb atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Nb and one Si atom.
DOI: 10.17188/1432992
title: Pressure-stabilized binary compounds of magnesium and silicon on 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: 10.17188/1475209
title: Materials Data on Cs2NaCeCl6 by Materials Project

description: Cs2NaCeCl6 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 Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent CeCl6 octahedra. All Cs–Cl bond lengths are 3.93 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent CeCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.80 Å. Ce3+ is bonded to six equivalent Cl1- atoms to form CeCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Cl bond lengths are 2.75 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Ce3+ atom.
DOI: 10.17188/1475602
title: Materials Data on Sr2Co2O5 (SG:46) 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: 10.17188/1475604
title: Materials Data on NaVO3 by Materials Project

description: NaVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Na–O bond lengths are 2.67 Å. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.89 Å. O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent V5+ atoms.
DOI: 10.17188/1475612
title: Materials Data on Na2Cr2O5 by Materials Project

description: Na2Cr2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.92 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra and corners with two equivalent CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cr–O bond distances ranging from 1.94–2.08 Å. In the second Cr4+ site, Cr4+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two equivalent CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Cr–O bond distances ranging from 1.75–1.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and two Cr4+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Cr4+ atoms to form distorted corner-sharing ONa2Cr2 tetrahedra.
DOI: 10.17188/1475619
title: Materials Data on RbNbO3 by Materials Project

description: RbNbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. All Rb–O bond lengths are 2.90 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.05 Å. O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1475621
title: Materials Data on La2Ag2O5 by Materials Project

description: La2Ag2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.25–2.57 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with four equivalent AgO6 octahedra and corners with two equivalent AgO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ag–O bond distances ranging from 2.16–2.21 Å. In the second Ag2+ site, Ag2+ is bonded to four O2- atoms to form distorted AgO4 tetrahedra that share corners with two equivalent AgO6 octahedra and corners with two equivalent AgO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ag–O bond distances ranging from 2.25–2.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ag2+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two Ag2+ atoms to form corner-sharing OLa2Ag2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ag2+ atoms to form distorted corner-sharing OLa2Ag2 tetrahedra.
DOI: 10.17188/1475624
title: Materials Data on Ca2Mn2O5 by Materials Project

description: Ca2Mn2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.87 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There is four shorter (1.96 Å) and two longer (2.02 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Mn3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mn3+ atoms to form corner-sharing OCa2Mn2 tetrahedra.
DOI: 10.5255/ukda-sn-854531
title: The national corpus of contemporary Welsh, 2016-2020

description: The CorCenCC corpus contains over 11 million words (circa 14.4m tokens). CorCenCC is the first corpus of the Welsh language that covers all three aspects of contemporary Welsh: spoken, written and electronically mediated (e-language). It offers a snapshot of the Welsh language across a range of contexts of use, e.g. private conversations, group socialising, business and other work situations, in education, in the various published media, and in public spaces. It includes examples of news headlines, personal and professional emails and correspondence, academic writing, formal and informal speech, blog posts and text messaging. Language data was sampled from a range of different speakers and users of Welsh, from all regions of Wales, of all ages and genders, with a wide range of occupations, and with a variety of linguistic backgrounds (e.g. how they came to speak Welsh), to reflect the diversity of text types and of Welsh speakers found in contemporary Wales. In this way, the CorCenCC corpus provides the means for empowering users of Welsh to better understand and observe the language across diverse settings, and creates a solid evidence base for the teaching of contemporary Welsh to those who aspire to use it. Over time, the corpus has the potential to make a significant contribution to the transformation of Welsh as the language of public, commercial, education and governmental discourse. A beta version of some bilingual corpus query tools have also been created as part of the CorCenCC project (see Related Resources). These include simple query, full query, frequency list, n-gram, keyword and collocation functionalities. The CorCenCC website also contains Y Tiwtiadur, a collection of data-driven teaching and learning tools designed to help supplement Welsh language learning at all different ages and levels. Y Tiwtiadur contains four distinct corpus-based exercises: Gap Filling (Cloze), Vocabulary Profiler, Word Identification and Word-in-Context. To access this tool, see Related Resources.
DOI: 10.17188/1475628
title: Materials Data on K2Cr2O5 by Materials Project

description: K2Cr2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.28 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.77–2.57 Å. In the second Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.77–1.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+ and two Cr4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Cr4+ atoms.