cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1302112
title: Materials Data on Li4V3Cr3(FeO8)2 (SG:8) 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: 10.17188/1302114
title: Materials Data on Na5LiMn2P2(CO7)2 (SG:1) 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: 10.17188/1302115
title: Materials Data on Li7Cr2P7O24 (SG:13) 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: 10.17188/1302117
title: Materials Data on Na5LiMn2P2(CO7)2 (SG:1) 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: 10.17188/1302118
title: Materials Data on Na2LiFePCO7 (SG:1) 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: 10.17188/1302120
title: Materials Data on LiMnPO4 (SG:148) 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: 10.17188/1302121
title: Materials Data on Li3Fe(NiO3)2 by Materials Project

description: Li3Fe(NiO3)2 is alpha Po-derived structured and crystallizes in the monoclinic C2/m 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 two equivalent NiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are four shorter (2.12 Å) and two longer (2.17 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five equivalent NiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (2.01 Å) and two longer (2.05 Å) Fe–O bond lengths. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Ni–O bond distances ranging from 1.98–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Fe3+, and two equivalent Ni3+ atoms to form a mixture of edge and corner-sharing OLi3FeNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Ni3+ atom to form a mixture of edge and corner-sharing OLi3Fe2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+ and three equivalent Ni3+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1302122
title: Materials Data on Na2LiMnPCO7 (SG:7) 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: 10.17188/1302123
title: Materials Data on Ti2Sb(PO4)3 by Materials Project

description: Ti2Sb(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.10 Å) Ti–O bond lengths. Sb3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.41 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti3+, one Sb3+, and one P5+ atom.
DOI: 10.17188/1302124
title: Materials Data on SrV4O10 (SG: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: 10.17188/1302125
title: Materials Data on Er2(WO4)3 (SG:14) 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: 10.17188/1302126
title: Materials Data on Li5Mn5(PO4)6 (SG:1) 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: 10.17188/1302127
title: Materials Data on Na3Li3Fe2P2(CO7)2 (SG:1) 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: 10.17188/1302128
title: Materials Data on Li4Fe2(PO4)3 (SG: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: 10.17188/1302129
title: Materials Data on LiFe23O32 (SG:166) 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: 10.17188/1302130
title: Materials Data on LiMnSbO4 (SG:74) 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: 10.17188/1302131
title: Materials Data on Mn2Cu(PO4)3 by Materials Project

description: Mn2Cu(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.00 Å) Mn–O bond length. Cu2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Cu–O bond lengths are 2.22 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. There is two shorter (1.52 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.50+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1302133
title: Materials Data on Na2LiMnPCO7 (SG:1) 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: 10.17188/1302134
title: Materials Data on Li3Mn2(PO4)3 (SG:14) 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: 10.17188/1302135
title: Materials Data on Li5V18O44 (SG:6) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1302136
title: Materials Data on Co3OF5 (SG:1) 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: 10.17188/1302137
title: Materials Data on NaLi5Fe2P2(CO7)2 (SG: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: 10.17188/1302138
title: Materials Data on Co3OF5 (SG: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: 10.17188/1302139
title: Materials Data on LiV2(SiO4)2 (SG:17) 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: 10.17188/1302140
title: Materials Data on Fe4O5F3 (SG:1) 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: 10.17188/1302141
title: Materials Data on Fe6O5F7 (SG:1) 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: 10.17188/1302142
title: Materials Data on Fe4O3F5 by Materials Project

description: FeO2FeF2Fe5O3F7FeOF crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one fef2 molecule; one iron dihydroxide molecule; one FeOF cluster; and one Fe5O3F7 ribbon oriented in the (1, 1, 0) direction. In the FeOF cluster, Fe+2.75+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The Fe–O bond length is 1.51 Å. The Fe–F bond length is 1.68 Å. O2- is bonded in a 1-coordinate geometry to one Fe+2.75+ atom. F1- is bonded in a distorted single-bond geometry to one Fe+2.75+ atom. In the Fe5O3F7 ribbon, there are five inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded in a 2-coordinate geometry to three O2- and three F1- atoms. There are a spread of Fe–O bond distances ranging from 1.56–2.51 Å. There are a spread of Fe–F bond distances ranging from 1.70–2.32 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Fe–F bond distances ranging from 1.71–2.20 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded in a distorted linear geometry to two F1- atoms. Both Fe–F bond lengths are 1.64 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.68 Å) and one longer (1.78 Å) Fe–F bond length. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.60 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Fe+2.75+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.75+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.75+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Fe+2.75+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.75+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.75+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Fe+2.75+ atom.
DOI: 10.17188/1302143
title: Materials Data on CoOF (SG:6) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1302145
title: Materials Data on Mn4O7F (SG:9) 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: 10.17188/1302146
title: Materials Data on Li3Fe4(BO3)4 (SG:1) 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: 10.17188/1302147
title: Materials Data on Li2MnF5 (SG:63) 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: 10.17188/1302148
title: Materials Data on Co3OF5 (SG:12) 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: 10.17188/1302149
title: Materials Data on V3(O2F)2 (SG:5) 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: 10.15468/fpz69m
title: Phylogenetics of Leptocereus (Cactaceae) on Hispaniola: clarifying species limits in the L. weingartianus complex and a new species from the Sierra de Bahoruco

description: This dataset contains the digitized treatments in Plazi based on the original journal article Majure, Lucas C., Encarnacion, Yuley, Clase, Teodoro, Peguero, Brigido, Ho, Kelly, Barrios, Duniel (2021): Phylogenetics of Leptocereus (Cactaceae) on Hispaniola: clarifying species limits in the L. weingartianus complex and a new species from the Sierra de Bahoruco. PhytoKeys 172: 17-37, DOI: http://dx.doi.org/10.3897/phytokeys.172.59497, URL: http://dx.doi.org/10.3897/phytokeys.172.59497
DOI: 10.17188/1302155
title: Materials Data on Fe3(OF2)2 by Materials Project

description: Fe3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are one shorter (2.03 Å) and one longer (2.06 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.13–2.21 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. Both Fe–O bond lengths are 1.88 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.12 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. Both Fe–O bond lengths are 1.92 Å. There are two shorter (1.99 Å) and two longer (2.18 Å) Fe–F bond lengths. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There is one shorter (1.89 Å) and one longer (1.90 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.07–2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms.
DOI: 10.17188/1302156
title: Materials Data on Na3MnO3 (SG:14) 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: 10.17188/1302157
title: Materials Data on V2(OF)3 (SG:1) 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: 10.17188/1302158
title: Materials Data on Fe6O5F7 (SG:1) 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: 10.15468/vmt2h3
title: A second species of Pseuduvaria in China: the identity of the enigmatic species Meiogyne kwangtungensis

description: This dataset contains the digitized treatments in Plazi based on the original journal article Wang, Qing-Long, Zhang, Hui, Shao, Yun-Yun, Wang, Zhu-Nian, Xue, Bine (2021): A second species of Pseuduvaria in China: the identity of the enigmatic species Meiogyne kwangtungensis. PhytoKeys 172: 1-15, DOI: http://dx.doi.org/10.3897/phytokeys.172.61025, URL: http://dx.doi.org/10.3897/phytokeys.172.61025
DOI: 10.17188/1302159
title: Materials Data on Na3Li3Mn2P2(CO7)2 (SG:1) 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: 10.17188/1302160
title: Materials Data on Mn3(OF2)2 (SG:14) 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: 10.17188/1302161
title: Materials Data on Co3(OF2)2 (SG: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: 10.17188/1302162
title: Materials Data on Fe5(OF2)4 (SG:65) 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: 10.17188/1302163
title: Materials Data on LiCo(SiO3)2 (SG:9) 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