The non-centrosymmetric borate oxides, MBi2B2O7 (M=Ca, Sr)

  1. Get@NRC: The non-centrosymmetric borate oxides, MBi2B2O7 (M=Ca, Sr) (Opens in a new window)
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Journal titleJournal of Solid State Chemistry
Pages39583964; # of pages: 7
Subjectab initio structure determination; borate oxides; borates; CaBi2B2O7; crystal structure; FOX software; powder neutron diffraction; Rietveld refinement; SrBi2B2O7
AbstractTwo novel noncentrosymmetric borates oxides, MBi2B2O7 or MBi2O(BO3)2 (MCa, Sr), have been synthesized by solid-state reactions in air at temperatures in the 600-700??C range. Their crystal structures have been determined ab initio and refined using powder neutron diffraction data. CaBi2B2O7 crystallizes in the orthorhombic Pna21 space group with a=8.9371(5)??, b=5.4771(3)??, c=12.5912(7)??, Z=4, Rwp=0.118, [chi]2=2.30. SrBi2B2O7 crystallizes in the hexagonal P63 space group with a=9.1404(4)??, c=13.0808(6)??, Z=6, Rwp=0.115, [chi]2=4.15. Large displacement parameters suggest the presence of disorder in SrBi2B2O7 as also revealed by diffuse 2?a superstructure reflections in electron diffraction patterns. Both structures are built of identical (001) neutral layers of corner-sharing BO3 triangles and MO6 trigonal prisms forming six-membered rings in which Bi2O groups are located. Adjacent layers are stacked in a staggered configuration and connected through weak Bi-O bonds. A moderate efficiency for second harmonic generation (SHG) has been measured for a powder sample of CaBi2B2O7 (deff=2deff(KDP)).
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AffiliationNational Research Council Canada; NRC Canadian Neutron Beam Centre
Peer reviewedNo
NPARC number12338573
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Record identifier56f9faf0-9576-4b80-a1b4-d90a3dcdb0e1
Record created2009-09-10
Record modified2016-05-09
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