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Figure 11
Examples of distance/angle parameters maps for Si and O in α-SiO2 (Materials Project id: mp-7000) and Cr and Te in Cr2Te4O11 (Materials Project id: mp-540537): (a) Si site in α-SiO2, (b) O site in α-SiO2, (c) Cr site in Cr2Te4O11 and (d) Te site in Cr2Te4O11. Each neighbor set corresponds to a region in which any distance/angle parameters combination result in the same set. The color level of each region gives an indication of the CSM value of the model polyhedron to which the corresponding neighbor set resembles the most (i.e. for which the CSM is the lowest). For the larger regions, this model polyhedron is indicated by its symbol. The square and triangle symbols correspond to fixed distance and angle parameters respectively of 1.3/0.6 and 1.6/0.4, showing a clear ambiguity for the Te site in Cr2Te4O11 (see Section 2.6[link] on how to clarify such cases).

ISSN: 2052-5206
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