cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741643
title: Materials Data on Li4Mn3CoO8 by Materials Project

description: Li4Mn3CoO8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. All Li–O bond lengths are 2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are three shorter (2.12 Å) and three longer (2.25 Å) Li–O bond lengths. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are three shorter (2.04 Å) and three longer (2.06 Å) Mn–O bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Mn–O bond lengths are 2.06 Å. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Co–O bond lengths are 2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+2.67+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1741644
title: Materials Data on Li2CdGeS4 by Materials Project

description: Li2CdGeS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.46 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.60 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+, one Cd2+, and one Ge4+ atom to form corner-sharing SLi2CdGe tetrahedra. In the second S2- site, S2- is bonded to two equivalent Li1+, one Cd2+, and one Ge4+ atom to form corner-sharing SLi2CdGe tetrahedra. In the third S2- site, S2- is bonded to two equivalent Li1+, one Cd2+, and one Ge4+ atom to form corner-sharing SLi2CdGe tetrahedra.
DOI: 10.17188/1741645
title: Materials Data on Fe7Pb7F34 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: 10.17188/1741646
title: Materials Data on KTh2V3O12 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: 10.17188/1741647
title: Materials Data on Li2VCoO5 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: 10.17188/1741648
title: Materials Data on Sr3(MoN2)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: 10.17188/1741649
title: Materials Data on LiV4OF11 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: 10.17188/1741650
title: Materials Data on Sm2MgSe4 by Materials Project

description: MgSm2Se4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share corners with six SmSe6 octahedra and edges with three SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Mg–Se bond distances ranging from 2.54–2.62 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with four equivalent SmSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, edges with four SmSe6 octahedra, and edges with two equivalent MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Sm–Se bond distances ranging from 2.91–2.97 Å. In the second Sm3+ site, Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with eight SmSe6 octahedra, corners with four equivalent MgSe4 tetrahedra, edges with two equivalent SmSe6 octahedra, and an edgeedge with one MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Sm–Se bond distances ranging from 2.91–2.98 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Sm3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Sm3+ atoms. In the third Se2- site, Se2- is bonded to one Mg2+ and three Sm3+ atoms to form distorted corner-sharing SeSm3Mg trigonal pyramids.
DOI: 10.17188/1741651
title: Materials Data on AlFeIr2 by Materials Project

description: FeIr2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two FeIr2Al ribbons oriented in the (1, 0, 0) direction. Fe is bonded in a linear geometry to two equivalent Ir atoms. Both Fe–Ir bond lengths are 2.26 Å. Ir is bonded in a linear geometry to one Fe and one Al atom. The Ir–Al bond length is 2.33 Å. Al is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1741653
title: Materials Data on ErBPtRh2 by Materials Project

description: ErRh2PtB is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to eight equivalent Rh and four equivalent Pt atoms to form ErPt4Rh8 cuboctahedra that share corners with twelve equivalent ErPt4Rh8 cuboctahedra, faces with six equivalent ErPt4Rh8 cuboctahedra, and faces with eight equivalent BPt2Rh4 octahedra. All Er–Rh bond lengths are 2.98 Å. All Er–Pt bond lengths are 2.99 Å. Rh is bonded to four equivalent Er and two equivalent B atoms to form distorted RhEr4B2 octahedra that share corners with eight equivalent PtEr4B2 octahedra, corners with fourteen equivalent RhEr4B2 octahedra, edges with four equivalent RhEr4B2 octahedra, faces with four equivalent RhEr4B2 octahedra, and faces with four equivalent PtEr4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.12 Å. Pt is bonded to four equivalent Er and two equivalent B atoms to form distorted PtEr4B2 octahedra that share corners with six equivalent PtEr4B2 octahedra, corners with sixteen equivalent RhEr4B2 octahedra, edges with four equivalent PtEr4B2 octahedra, and faces with eight equivalent RhEr4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pt–B bond lengths are 2.10 Å. B is bonded to four equivalent Rh and two equivalent Pt atoms to form BPt2Rh4 octahedra that share corners with six equivalent BPt2Rh4 octahedra and faces with eight equivalent ErPt4Rh8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1741654
title: Materials Data on LiFeP2O7 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: 10.17188/1741655
title: Materials Data on TbP2H9O11 by Materials Project

description: TbP2H9O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.26–2.63 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third 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 fourth 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 fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.
DOI: 10.17188/1741656
title: Materials Data on Pr2ZrSe5 by Materials Project

description: Pr2ZrSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.03–3.18 Å. Zr4+ is bonded to seven Se2- atoms to form distorted edge-sharing ZrSe7 pentagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.87 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Pr3+ and one Zr4+ atom to form distorted SePr4Zr trigonal bipyramids that share corners with five equivalent SePr4Zr square pyramids, corners with five SePr4Zr trigonal bipyramids, corners with four equivalent SePr2Zr2 trigonal pyramids, edges with two equivalent SePr4Zr square pyramids, edges with four equivalent SePr4Zr trigonal bipyramids, and edges with four equivalent SePr2Zr2 trigonal pyramids. In the second Se2- site, Se2- is bonded to four equivalent Pr3+ and one Zr4+ atom to form distorted SePr4Zr trigonal bipyramids that share corners with four equivalent SePr4Zr square pyramids, corners with five SePr4Zr trigonal bipyramids, corners with four equivalent SePr2Zr2 trigonal pyramids, an edgeedge with one SePr4Zr square pyramid, edges with four equivalent SePr4Zr trigonal bipyramids, edges with four equivalent SePr2Zr2 trigonal pyramids, and a faceface with one SePr4Zr square pyramid. In the third Se2- site, Se2- is bonded to four equivalent Pr3+ and one Zr4+ atom to form distorted SePr4Zr square pyramids that share corners with nine SePr4Zr trigonal bipyramids, corners with eight equivalent SePr2Zr2 trigonal pyramids, edges with two equivalent SePr4Zr square pyramids, edges with three SePr4Zr trigonal bipyramids, edges with two equivalent SePr2Zr2 trigonal pyramids, and a faceface with one SePr4Zr trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to two equivalent Pr3+ and two equivalent Zr4+ atoms to form distorted SePr2Zr2 trigonal pyramids that share corners with four equivalent SePr4Zr square pyramids, corners with four SePr4Zr trigonal bipyramids, corners with six equivalent SePr2Zr2 trigonal pyramids, an edgeedge with one SePr4Zr square pyramid, edges with four SePr4Zr trigonal bipyramids, and an edgeedge with one SePr2Zr2 trigonal pyramid.
DOI: 10.15468/3egchu
title: Description of new species of Resachus Delève, 1968 (Coleoptera: Limnichidae)

description: This dataset contains the digitized treatments in Plazi based on the original journal article Matsumoto, Keita (2020): Description of new species of Resachus Delève, 1968 (Coleoptera: Limnichidae). Zootaxa 4852 (5): 578-581, DOI: https://doi.org/10.11646/zootaxa.4852.5.6
DOI: 10.17188/1741657
title: Materials Data on HoP4HO12 by Materials Project

description: HoP4HO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.26–2.47 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one HoO7 pentagonal bipyramid and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent HoO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent HoO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent HoO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.69 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ho3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ho3+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1741658
title: Materials Data on Li7Mn5O12 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: 10.17188/1741659
title: Materials Data on ZnCuAsO5 by Materials Project

description: CuZnAsO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.94 Å) Cu–O bond length. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent AsO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.97–2.12 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu3+ and one Zn2+ atom.
DOI: 10.17188/1741660
title: Materials Data on Cr2(PO4)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
DOI: 10.17188/1741661
title: Materials Data on LiV(PO3)4 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: 10.17188/1741662
title: Materials Data on La2MnNiO6 by Materials Project

description: La2NiMnO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.78 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Mn–O bond lengths are 1.93 Å. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ni–O bond lengths are 2.04 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Mn2+, and one Ni4+ atom.
DOI: 10.17188/1741663
title: Materials Data on KAl(SO7)2 by Materials Project

description: KAlO6(SO)2(O2)3 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four kalium molecules, eight sulfur monoxide molecules, eight trioxirane molecules, and four AlO6 clusters. In each AlO6 cluster, Al is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. All Al–O bond lengths are 1.83 Å. O is bonded in a single-bond geometry to one Al atom.
DOI: 10.17188/1741664
title: Materials Data on Li2FeO3 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