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Synthesis and Crystal Structures of the Calcium Silicon Phosphides Ca 2 Si 2 P 4 , Ca 3 Si 8 P 14 and Ca 3 Si 2 P 4
Author(s) -
Zhang Xiang,
Yu Tongtong,
Li Chunlong,
Wang Shanpeng,
Tao Xutang
Publication year - 2015
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.201400620
Subject(s) - crystallography , silicon , space group , calcium , crystal structure , x ray crystallography , chemistry , diffraction , materials science , physics , organic chemistry , optics
Three calcium silicon phosphides: Ca 2 Si 2 P 4 , Ca 3 Si 8 P 14 , and Ca 3 Si 2 P 4 were synthesized by solid state reaction and identified by single‐crystal X‐ray diffraction. Ca 2 Si 2 P 4 crystallizes in the noncentrosymmetric space group P 4 1 2 1 2 (no.92) with a = 7.173 Å, c = 26.295 Å. Both Ca 3 Si 8 P 14 and Ca 3 Si 2 P 4 crystallize in the space group P 2 1 / c (no.14) with a = 12.138 Å, b = 13.476 Å, c = 6.2176 Å, β = 90.934°, and a = 7.073 Å, b = 17.210 Å, c = 6.918 Å, β = 111.791°, respectively. The Si–P tetrahedra construct one‐dimensional (1D), two‐dimensional (2D), and three‐dimensional (3D) networks in Ca 3 Si 2 P 4 , Ca 2 Si 2 P 4 , and Ca 3 Si 8 P 14 , respectively, and their calculated bandgaps are 0.826, 0.984, and 0.829 eV, respectively.