HYDROTHERMAL SYNTHESIS AND SINGLE-CRYSTAL X-RAY STRUCTURE REFINEMENT OF THREE BORATES: SIBIRSKITE, PARASIBIRSKITE AND PRICEITE

CORC > 厦门大学 > 材料学院－已发表论文

	HYDROTHERMAL SYNTHESIS AND SINGLE-CRYSTAL X-RAY STRUCTURE REFINEMENT OF THREE BORATES: SIBIRSKITE, PARASIBIRSKITE AND PRICEITE
	Sun, W. ; Huang, Y. X. ; Li, Z. C. ; Pan, Y. M. ; Mi, J. X. ; Mi JX(宓锦校)
刊名	http://dx.doi.org/10.3749/canmin.49.3.823
	2011-06
关键词	HYDRATED OXYSALT MINERALS BOND-VALENCE APPROACH FUNDAMENTAL BUILDING-BLOCKS CALCIUM BORATE AB-INITIO CHEMISTRY PARAGENESIS CAHBO3 BORON
英文摘要	National Natural Science Foundation of China [40972035]; Natural Science Foundation of Fujian Province at the Scientific and Technological Innovation Platform of Fujian Province [2010J01308, 2009J1009]; Natural Sciences and Engineering Research Council of; Sibirskite, parasibirskite and priceite, synthesized in aqueous solutions at temperatures from 80 to 240 degrees C, have been investigated by single-crystal X-ray refinements of the structure. Sibirskite and parasibirskite are dimorphs of CaHBO3. Sibirskite at 295 K crystallizes in space group P12(1)/c1(no. 14), with a 3.5624(7), b 9.5225(19), c 8.6231(17) angstrom, beta 119.452(3)degrees, V 254.72(9) angstrom(3), and Z = 4. Parasibirskite at 295 K crystallizes in space group P12(1)/m1(no. 11), with a 6.6994(13), b 5.4269(11), c 3.5534(7) angstrom, beta 93.048(11)degrees, V 129.01(5) angstrom(3), and Z = 2. Priceite, (Ca-2(H2O)[B5O7(OH)(5)]), at 173 K crystallizes in space group of P12(1)/c1 (no. 14), with a 11.580(3), b 6.9844(19), c 12.352(3) angstrom, beta 110.573(9)degrees, V 935.3(4) angstrom(3), and Z = 4. Our refinements allow determination of the positions of boron and hydrogen atoms in these minerals, which was not possible in previous powder XRD studies. In particular, the isolated [BO2(OH)] groups in sibirskite and parasibirskite are characterized by a long B-OH bond and two short B-O bonds, different from the [BO3] and [B(OH3)] groups in nesoborates. Periodic density functional theory (DFT) calculations for sibirskite and parasibirskite support those results of structure refinements and suggest that parasibirskite undergoes a displacive phase-transition involving hydrogen ordering below 173 K. Sibirskite and parasibirskite left in their parental solutions at ambient conditions decompose to form calcite.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/59305]
专题	材料学院－已发表论文
推荐引用方式 GB/T 7714	Sun, W.,Huang, Y. X.,Li, Z. C.,et al. HYDROTHERMAL SYNTHESIS AND SINGLE-CRYSTAL X-RAY STRUCTURE REFINEMENT OF THREE BORATES: SIBIRSKITE, PARASIBIRSKITE AND PRICEITE[J]. http://dx.doi.org/10.3749/canmin.49.3.823,2011.
APA	Sun, W.,Huang, Y. X.,Li, Z. C.,Pan, Y. M.,Mi, J. X.,&宓锦校.(2011).HYDROTHERMAL SYNTHESIS AND SINGLE-CRYSTAL X-RAY STRUCTURE REFINEMENT OF THREE BORATES: SIBIRSKITE, PARASIBIRSKITE AND PRICEITE.http://dx.doi.org/10.3749/canmin.49.3.823.
MLA	Sun, W.,et al."HYDROTHERMAL SYNTHESIS AND SINGLE-CRYSTAL X-RAY STRUCTURE REFINEMENT OF THREE BORATES: SIBIRSKITE, PARASIBIRSKITE AND PRICEITE".http://dx.doi.org/10.3749/canmin.49.3.823 (2011).