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Synthesis, Crystal Structure, and Chemical Bonding of Ba 2 SiP 4
Author(s) -
Haffner Arthur,
Johrendt Dirk
Publication year - 2017
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201700320
Subject(s) - crystallography , crystal structure , covalent bond , dimer , cristobalite , barium , chemistry , crystal (programming language) , materials science , inorganic chemistry , quartz , organic chemistry , computer science , programming language , composite material
Ba 2 SiP 4 was synthesized by heating of the elements at 1173 K and the crystal structure was determined from single‐crystal X‐ray diffraction [ I 4 2 d, a = 990.57(3) pm, c = 731.80(3) pm; Z = 4]. The novel structure is homeotypic to hp‐Zn 2 SiO 4 but the SiP 4 tetrahedra are exclusively bridged by P–P bonds [ d (P–P) = 222 pm] which is hitherto unprecedented. The three‐dimensional SiP 4 network is analogous to β‐cristobalite if oxygen is formally replaced by a P–P dimer. Barium fills the voids and is coordinated by eight phosphorus atoms. DFT calculations indicate covalent Si–P and P–P bonding and an indirect energy gap of ca. 1 eV.