A new compound of KCdAsS3（Mr = 322.60） was successfully synthesized using thiourea reactive flux method. The crystal structure was determined by single-crystal X-ray diffraction. The title compound crystallizes in a...A new compound of KCdAsS3（Mr = 322.60） was successfully synthesized using thiourea reactive flux method. The crystal structure was determined by single-crystal X-ray diffraction. The title compound crystallizes in a monoclinic system of space group P21/n with a = 5.9537（7）, b = 16.633（3）, c = 6.093（1）A°, b = 90.781（3）°, V = 610.0（1） A°3, Z = 4, Dc = 3.513 g/cm^3, m（Mo Kα） = 10.52 mm-1, F（000） = 592, R = 0.057 and w R = 0.136 for 899 observed reflections with I 〉 2σ（I）. The crystal structure of KCdAsS3 features [Cd As S3]-layers, which are separated by K＋ ions. First-principles calculations show that KCdAsS3 is an indirect band gap semiconductor with a band gap of 2.3 e V. The novel layered compound of tetrahedra CdS4 and pyramids AsS3 is potentially useful for photoluminescent, photocatalytic and photoelectric applications.展开更多
基金National Key Research and Development Program (2016YFB0901600)Science and Technology Commission of Shanghai (16JC1401700,16ZR1440500)+3 种基金National Natural Science Foundation of China (Y93GJ11101)The Key Research Program of Chinese Academy of Sciences (QYZDJ-SSW-JSC013,KGZD-EW-T06)CAS Center for Excellence in Superconducting ElectronicsYouth Innovation Promotion Association CAS.
基金Supported by the National Key Research and Development Program(No.2016YFB0901600)Science and Technology Commission of Shanghai(No.16JC1401700 and16ZR1440500)NNSFC(Nos.11404358 and 51402341)
文摘A new compound of KCdAsS3（Mr = 322.60） was successfully synthesized using thiourea reactive flux method. The crystal structure was determined by single-crystal X-ray diffraction. The title compound crystallizes in a monoclinic system of space group P21/n with a = 5.9537（7）, b = 16.633（3）, c = 6.093（1）A°, b = 90.781（3）°, V = 610.0（1） A°3, Z = 4, Dc = 3.513 g/cm^3, m（Mo Kα） = 10.52 mm-1, F（000） = 592, R = 0.057 and w R = 0.136 for 899 observed reflections with I 〉 2σ（I）. The crystal structure of KCdAsS3 features [Cd As S3]-layers, which are separated by K＋ ions. First-principles calculations show that KCdAsS3 is an indirect band gap semiconductor with a band gap of 2.3 e V. The novel layered compound of tetrahedra CdS4 and pyramids AsS3 is potentially useful for photoluminescent, photocatalytic and photoelectric applications.
