Complementary method to locate atomic coordinates by combined searching method of structure-sensitive indexes based on bond valence method

doi:10.1088/1674-1056/24/10/106101

Abstract Bond valence method illustrates the relation between valence and length of a particular bond type. This theory has been used to predict structure information, but the effect is very limited. In this paper, two indexes, i.e., global instability index (GII) and bond strain index (BSI), are adopted as a judgment of a search-match program for prediction. The results show that with GII and BSI combined as judgment, the predicted atom positions are very close to real ones. The mechanism and validity of this searching program are also discussed. The GII & BSI distribution contour map reveals that the predicted function is a reflection of exponential feature of bond valence formula. This combined searching method may be integrated with other structure-determination method, and may be helpful in refining and testifying light atom positions.

Keywords: bond valence method atomic coordinate prediction combined searching

Received: 20 January 2015
Revised: 08 July 2015
Accepted manuscript online:

PACS:	61.05.-a	(Techniques for structure determination)
	61.50.Ah	(Theory of crystal structure, crystal symmetry; calculations and modeling)
	61.43.Bn	(Structural modeling: serial-addition models, computer simulation)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 51272027).

Corresponding Authors: Liu Quan-Lin
E-mail: qlliu@ustb.edu.cn

Cite this article:

Song Zhen (宋振), Liu Xiao-Lang (刘小浪), He Li-Zhu (何丽珠), Xia Zhi-Guo (夏志国), Liu Quan-Lin (刘泉林) Complementary method to locate atomic coordinates by combined searching method of structure-sensitive indexes based on bond valence method 2015 Chin. Phys. B 24 106101

[1]	Liu S J, Peng T J, Song Z, Bian L, Song G B and Liu Q L 2014 Chin. Phys. B 23 048106
[2]	Brown I D and Shannon R D 1973 Acta Crystallogr. Sect. A: Found. Crystallogr. 29 266
[3]	Pauling L 1929 J. Am. Chem. Soc. 51 1010
[4]	Thomas N 1989 Ferroelectrics 100 77
[5]	Salinas-Sanchez A, Garcia-Munoz J L, Rodriguez-Carvajal J, Saez-Puche R and Martinez J L 1992 J. Solid State Chem. 100 201
[6]	Rao G H, Bärner K and Brown I D 1998 J. Phys.: Condens. Matter 10 757
[7]	Hunter B, Howard C and Kim D J 1999 J. Solid State Chem. 146 363
[8]	Brown I D 1977 Acta Crystallogr. Sect. B: Struct. Sci. 33 1305
[9]	O'Keeffe M 1989 "The prediction and interpretation of bond lengths in crystals", in: Struct. Bond. (Berlin: Springer) pp. 161-190
[10]	Rutherford J S 1990 Acta Crystallogr. Sect. B: Struct. Sci. 46 289
[11]	Rutherford J S 1998 Acta Crystallogr. Sect. B: Struct. Sci. 54 204
[12]	Roulhac P L and Palenik G J 2003 Inorg. Chem. 42 118
[13]	Kroll H, Maurer H, Stöckelmann D, Beckers W, Fulst J, Krüemann R, Stutenbäumer T and Zingel A 1992 Z Kristallogr 199 49
[14]	Brown I D 2002 The chemical bond in inorganic chemistry: the bond valence model (New York: Oxford University Press) pp. 166-167
[15]	Orlov I, Popov K and Urusov V 2002 Found. Phys. Lett. 15 575
[16]	Carda J, Tena M A, Monros G, Esteve V, Reventos M M and Amigo J M 1994 Cryst. Res. Technol. 29 387
[17]	Santos C, Strecker K, Suzuki P A, Kycia S, Silva O M M and Silva C R M 2005 Mater. Res. Bull. 40 1094

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Complementary method to locate atomic coordinates by combined searching method of structure-sensitive indexes based on bond valence method

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