Bond valence parameters for alkali– and alkaline-earth–oxygen pairs: derivation and application to metal−organic compounds
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Solid State Chemistry"
DOI: 10.1016/j.jssc.2018.11.025
Abstract: Abstract New bond valence R0 parameters were derived for alkali– and alkaline-earth–oxygen pairs encountered in metal−organic compounds. A total of 7693 metal−oxygen bond lengths were extracted from structures deposited in the Cambridge Structural Database (CSD)… read more here.
Keywords: bond valence; valence; metal organic; bond ... See more keywords
Bond-Valence Parameterization for the Accurate Description of DFT Energetics.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01113
Abstract: We report a bond-valence method (BVM) parameterization framework that captures density functional theory (DFT)-computed relative stabilities using the BVM global instability index (GII). We benchmarked our framework against a dataset of 188 experimentally observed ABO3… read more here.
Keywords: parameterization; dft; bond valence; bvm ... See more keywords
3DBVSMAPPER: a program for automatically generating bond-valence sum landscapes. Corrigendum
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Applied Crystallography"
DOI: 10.1107/s1600576717016119
Abstract: An equation in the article by Sale & Avdeev [J. Appl. Cryst. (2012), 45, 1054–1056] is corrected. read more here.
Keywords: program automatically; generating bond; valence sum; bond valence ... See more keywords
An arsenate with the α-CrPO4 structure type, NaCa1-xNi3-2xAl2x(AsO4)3 (x = 0.23): crystal structure, charge-distribution and bond-valence-sum analyses.
Sign Up to like & getrecommendations! Published in 2017 at "Acta crystallographica. Section C, Structural chemistry"
DOI: 10.1107/s2053229617013213
Abstract: Since the discovery of electrochemically active LiFePO4, materials with tunnel and layered structures built up of transition metals and polyanions have become the subject of much research. A new quaternary arsenate, sodium calcium trinickel aluminium… read more here.
Keywords: bond valence; crystal structure; spectroscopy; structure ... See more keywords