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Lithiotantite: refined crystal structure

Posted by Marco E. Ciriotti  
avatar Lithiotantite: refined crystal structure
April 28, 2012 10:08AM
Reference:
▪ Menezes Filho, L.A.D., Yang, H., Downs, R.T., Chaves, M.L.S.C., Persiano, A.C. (2012): Lithiotantite, ideally LiTa3O8. Acta Crystallographica, E68, i27-i28.

Abstract:
Lithiotantite (lithium tritantalum octaoxide) and lithiowodginite are natural dimorphs of LiTa3O8, corresponding to the laboratory-synthesized L-LiTa3O8 (low-temperature form) and M-LiTa3O8 (intermediate-temperature form) phases, respectively. Based on single-crystal X-ray diffraction data, this study presents the first structure determination of lithiotantite from a new locality, the Murundu mine, Jenipapo District, Itinga, Minas Gerais, Brazil. Lithiotantite is isotypic with LiNb3O8 and its structure is composed of a slightly distorted hexagonal close-packed array of O atoms stacked in the [-101] direction, with the metal atoms occupying half of the octahedral sites. There are four symmetrically non-equivalent cation sites, with three of them occupied mainly by (Ta5+ + Nb5+) and one by Li+. The four distinct octahedra share edges, forming two types of zigzag chains (A and B) extending along the b axis. The A chains are built exclusively of (Ta,Nb)O6 octahedra (M1 and M2), whereas the B chains consist of alternating (Ta,Nb)O6 and LiO6 octahedra (M3 and M4, respectively). The average M1-O, M2-O, M3-O and M4-O bond lengths are 2.011, 2.004, 1.984, and 2.188 Å, respectively. Among the four octahedra, M3 is the least distorted and M4 the most. The refined Ta contents at the M1, M2 and M3 sites are 0.641 (2), 0.665 (2), and 0.874 (2), respectively, indicating a strong preference of Ta5+ for M3 in the B chain. The refined composition of the crystal investigated is Li0.96Mn0.03Na0.01Nb0.82Ta2.18O8.

_cell_length_a 7.4425(4) Å
_cell_length_b 5.0493(3) Å
_cell_length_c 15.2452(7) Å
_cell_angle_alpha 90.00°
_cell_angle_beta 107.381(3)°
_cell_angle_gamma 90.00°
_cell_volume 546.75(5) Å3
_cell_formula_units_Z 4
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