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SYNTHESIS AND CRYSTAL STRUCTURE OF LiCuFe_2(VO_4)_3 BY RIETVELD METHOD

机译:RIETVEL法合成LiCuFe_2(VO_4)_3的晶体结构

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A new triple vanadate LiCuFe_2(VO_4)_3 was synthesized by a solid-state method. The compound is isotypic with mineral howardevansite, NaCuFe_2(VO_4)_3, and crystallizes in a triclinic system (space group Pl (No. 2), a = 8.l484(5), b = 9.8024(7), c = 6.6355(4) A, a = l03.832(3), B = l02.353(3), γ = l06.975(3), V = 468.68 A~3, Z = 2). Crystal structure of LiCuFe_2(VO.)_3 was refined by Rietveld method with R.. = 2'32/100, Rp = l.76/100, Rl = 2.82/100 S = l.55, using X-ray diffraction. The crystal structure has five independent cation sites. Lithium cations are located in the cavities M(l)O_6 and M(5)O_10 which form infinite chains in the [00l] direction and are linked through a common face. The lithium cation in the M(l)O_6 cavity has a square planar coordination. The lithium cation in the M(5)O_10 cavity is strongly displaced up to l.2 A from the special position (0, 0, 0.5) to a half-occupied general position (0.037, 0.087, 0.40).
机译:通过固态法合成了一种新的三钒酸盐LiCuFe_2(VO_4)_3。该化合物与矿物金属钒铁矿NaCuFe_2(VO_4)_3是同型的,并在三斜晶系体系中结晶(空间群Pl(第2号),a = 8.l484(5),b = 9.8024(7),c = 6.6355( 4)A,a = 103.32(3),B = 102.353(3),γ= 106.75(3),V = 468.68A〜3,Z = 2)。通过Rietveld方法使用X射线衍射通过Rietveld方法精制LiCuFe_2(VO。)_ 3的晶体结构,R .. = 2'32 / 100,Rp = 1.76 / 100,R1 = 2.82 / 100S = 1.55。晶体结构具有五个独立的阳离子位点。锂阳离子位于空腔M(1)O_6和M(5)O_10中,它们在[00l]方向上形成无限链并通过一个公共面相连。 M(1)O_6腔中的锂阳离子具有方形平面配位。 M(5)O_10腔中的锂阳离子从特殊位置(0,0,0.5)移至最大位置(0.037,0.087,0.40)的最大位移为1.2A。

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