DOI: 10.6084/m9.figshare.11448159
title: Ion-transport descriptor data for: CAVD: Towards better characterization of void space for ionic transport analysis

description: The geometric crystal structure analysis using three-dimensional Voronoi tessellation could provide the intuitive insights of the ionic transport behavior, and assist to find new solid electrolyte. The existing tools typically consider only the local voids by mapping them with Voronoi polyhedra vertices and define the mobile ions pathways using the Voronoi edges connecting these vertices. However, mobile ions in some structures are located on Voronoi polyhedra faces, and thus cannot be located by this standard approach. To address this deficiency, we extend the method to include Voronoi faces centroids in the constructed network. The effectiveness of our method is demonstrated by ~99% recovery rate for the lattice sites of mobile ions in 6,955 Li-, Na-, Mg- and Al-containing ionic compounds extracted from the Inorganic Crystal Structure Database. <br>The method has been implemented in the python package CAVD (Crystal structure Analysis by Voronoi Decomposition), which is available for the research community on the website of the high-throughput battery materials screening platform (https://www.bmaterials.cn). With the help of CAVD, the calculated descriptors that can be further applied to material machine learning, structure classification and structure–property relationships study are obtained.The ionic transport descriptors recorded in the <b>Descriptors.xlsx</b> have 13 attributes:1. <i>Symmetry_space_group_name_H-M</i>: The name of symmetry space group is extracted from the CIF.<br>2. <i>R<sub>T</sub></i>: The size of restricting interstice or bottleneck in the interstitial network, RT, characterizes the radius of largest ion that can freely pass through the void space.<br>3-5. <i>R<sub>Ta</sub></i>, <i>R<sub>Tb</sub></i>, <i>R<sub>Tc</sub></i>: The RT for three crystallographic directions: <i>R<sub>Ta</sub></i> (a ), <i>R<sub>Tb</sub></i> (b), and <i>R<sub>Tc</sub></i> (c).<br>6. <i>IND</i>: The dimension of the interstitial network. The <i>IND </i>provides the information about the dimensionality of the network that mobile ions can diffuse through in the void space.<br>7. <i>TCD</i>: A list containing the dimension of the connected transport channel. If no connected channels are acquired, the value of <i>TCD</i> is empty. Due to the transport network may consist of more than one transport channel, the dimension of a single channel may differ from the dimension of the transport network.<br>8-10. <i>Acc</i>: The value of <i>Acc<sub>a</sub></i>,<i> Acc<sub>b</sub></i>, and <i>Acc<sub>c</sub> </i>can be determined by <i>R<sub>Ta</sub></i>, <i>R<sub>Tb</sub></i>, and <i>R<sub>Tc</sub></i> with threshold, respectively. For example, if <i>R<sub>Ta</sub></i> is greater than threshold, <i>Acc<sub>a</sub></i> = Ture; otherwise, <i>Acc<sub>a </sub></i>= False.<br>11. <i>Recovery rate</i>: The mobile ion recovery rate for each CIF.<br>12. <i>Ionic_radii</i>: The calculated ionic radii for radical Voronoi decomposition. This value is obtained by combining the rigorous definition of coordination number proposed by O'Keeffe and the table of the effective ionic radii of Shannon.<br>13. <i>Minimal_mobile-framework_distance</i>: The list of minimal mobile-framework distances calculated in different coordination environments. Each item of the list is a tuple, which the first item is a coordination number, and the second item is a distance tuple. The first item of the distance tuple is the distance from the center of mobile ion to the center of nearest framework ion, and the second item is the distance between the center of mobile ion and the surface of nearest framework ion.The files archived in <b>Channels.zip</b> are *.vesta file and *.net file, which are used for visualizing and further analysis. <br>The files archived in <b>VestaFiles.zip</b> are *.vesta file, which is the transport channel of the compounds described in CAVD manuscript.<br><br>