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Creators/Authors contains: "Burkhardt, Ulrich"

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  1. Clathrate phases with crystal structures exhibiting complex disorder have been the subject of many prior studies. Here we report syntheses, crystal and electronic structure, and chemical bonding analysis of a Li-substituted Ge-based clathrate phase with the refined chemical formula Ba8Li5.0(1)Ge41.0, which is a rare example of ternary clathrate-I where alkali metal atoms substitute framework Ge atoms. Two different synthesis methods to grow single crystals of the new clathrate phase are presented, in addition to the classical approach towards polycrystalline materials by combining pure elements in desired stoichiometric ratios. Structure elucidations for samples from different batches were carried out by single-crystal and powder X-ray diffraction methods. The ternary Ba8Li5.0(1)Ge41.0 phase crystallizes in the cubic type-I clathrate structure (space group no. 223, a  10.80 Å), with the unit cell being substantially larger compared to the binary phase Ba8Ge43 (Ba8□3Ge43, a  10.63 Å). The expansion of the unit cell is the result of the Li atoms filling vacancies and substituting atoms in the Ge framework, with Li and Ge co-occupying one crystallographic (6c) site. As such, the Li atoms are situated in four-fold coordination environment surrounded by equidistant Ge atoms. Analysis of chemical bonding applying the electron density/ electron localizability approach reveals ionic interaction of barium with the Li–Ge framework, while the lithium-germanium bonds are strongly polar covalent. 
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  2. Abstract Dated, geo‐referenced museum specimens are a rich data source for reconstructing species' distribution and abundance patterns. However, museum records are potentially biased towards over‐representation of rare species, and it is unclear whether museum records can be used to estimate relative abundance in the field.We assembled 17 coupled field and museum datasets to quantitatively compare relative abundance estimates with the Dirichlet distribution. Collectively, these datasets comprise 73,039 museum records and 1,405,316 field observations of 2,240 species.Although museum records of rare species overestimated relative abundance by 1‐fold to over 100‐fold (median study = 9.0), the relative abundance of species estimated from museum occurrence records was strongly correlated with relative abundance estimated from standardized field surveys (r2range of 0.10–0.91, median study = 0.43).These analyses provide a justification for estimating species relative abundance with carefully curated museum occurrence records, which may allow for the detection of temporal or spatial shifts in the rank ordering of common and rare species. 
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