(a0.5,□0.5)BaCe2(CO3 4F矿物晶体结构的测定
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Crystal Structure of(Ca0.5, □0.5)BaCe2(C03)4F
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    摘要:

    ( Ca0.5,□0.5)BaCe2(CO3 4F属于六方晶系,晶胞参数为:a=b=5.093(8)A, c=23.017 (6)A, γ=120º, Z= 2。用强功率四回单晶衍射仪在2θ=2 -65º 范围内共收集到821个原始衍射强度数据。晶体结构主要靠重原子法解出,采用空间群P62C,根据344个独立衍射点经多轮最小二乘修正后,获得其全部原子的三维坐标、占位度、各向同性及各向异性温度因子等参数,最终的偏离因子R=0.05.

    Abstract:

    This paper deals with a fluor-carbonate mineral of Ca-Ba-REE(Ce-series) recently discovered in China by the authors, whose crystalstructure has been thoroughly studied. The data collection was completed on a RASA-5RP auto- matic four-circle single crystal diffractometer in our university (graphite monochromator, Moka, 50kV/150mA, 2θ=2-65º).The cell parameters refined on this device are a=b=5.093(6)A,c=23.017(6)A and V=517A3. 821 reflec- tions were collected, of which 344 show F>3σ(F).The structure was solved by threedimensional Patterson P(uvw) and the differential electron density map using space group P62c, Isotropic refinement led to the value R=0.06 for all 344 independent reflections, and anisotropic refinement to R= 0.05. Atomic coordinates, site occupancies and isotropic thermal vibration parame- ters are given in Table l .The structure has a layered feature(// c axis).All heavy atoms (Ba, Ce) and C03 group form a hexagonal base-centered net-like framework. At z=1/4 and z=3/4 the hexagonal layer consists of Ca and F atoms; in which each kind of atoms is also arranged in a hexagonal. base- centered net-like framework. Those hexagonal layers of atoms are stacked along c axis in the sequence of Ba-Ce-Ca-Ce-Ba…. The plane of CD3 group is normal to c axis.

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沈今川,宓锦校, 1991. (a0.5,□0.5)BaCe2(CO3 4F矿物晶体结构的测定[J]. 岩石矿物学杂志, 10(3):246~251.
, 1991. Crystal Structure of(Ca0.5, □0.5)BaCe2(C03)4F[J]. Acta Petrologica et Mineralogica, 10(3): 246~251.

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