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A crystal structure refinement of uralolite, Ca2Be4(PO4)3(OH)3∙5H2O, from Weinebene, Austria
Mineralogy and Petrology ( IF 1.8 ) Pub Date : 2023-02-14 , DOI: 10.1007/s00710-022-00806-x
Kurt Mereiter , Franz Walter

The crystal structure of uralolite, Ca2Be4(PO4)3(OH)3·5H2O, from the spodumene deposit of Weinebene, Carinthia, Austria, has been refined with X-ray single crystal data gathered on a CCD diffractometer. Uralolite is monoclinic, space group P21/n, a = 6.553(1), b = 16.005(3), c = 15.979(3) Å, β = 101.63(1)°, V = 1641.5(5) Å3. While previously only isotropic displacement parameters and no hydrogen atom positions were reported for uralolite, now anisotropic displacement parameters were used for non-hydrogen atoms and hydrogen atoms were located and refined yielding R1 = 0.038 for 3909 observed reflections. Uralolite is built up from corrugated layers [Be4(PO4)3(OH)3]4- parallel to (010), which contain Z-shaped groups of four BeO4 tetrahedra sharing corners via three OH groups and are further crosslinked by PO4 tetrahedra. Two Ca atoms in Ca(Ophosphate)5(H2O)2 coordination and an interstitial water molecule link these layers along [010]. The OH groups and the Ca-bonded H2O molecules are all involved in hydrogen bonds with O···O distances of 2.780(2) − 3.063(2) Å and O-H···O angles of 150(1) − 179(1)° excluding a bifurcated bond. The interstitial water molecule displays a distorted tetrahedral environment of O atoms and accepts and donates each two hydrogen bonds. The crystal structure exhibits a C2/c pseudosymmetry for the [Be4(PO4)3(OH)3]4- layers and the Ca atoms. However, the disposition of the water molecules and an asymmetric hydrogen bond pattern involving OH groups as well as H2O molecules are decisive for the lowering of the symmetry of the structure to the true space group P21/n.



中文翻译:

来自奥地利 Weinebene 的乌拉洛石 Ca2Be4(PO4)3(OH)3∙5H2O 的晶体结构细化

乌拉洛石 Ca 2 Be 4 (PO 4 ) 3 (OH) 3 ·5H 2 O的晶体结构来自奥地利克恩顿州 Weinebene 的锂辉石矿床,已使用在 CCD 衍射仪上收集的 X 射线单晶数据进行了精炼. 乌拉石为单斜晶系,空间群P 2 1 / n , a  = 6.553(1), b  = 16.005(3), c  = 15.979(3) Å, β  = 101.63(1)°, V  = 1641.5(5) Å 3. 虽然以前仅报告了乌拉石的各向同性位移参数并且没有氢原子位置,但现在各向异性位移参数用于非氢原子,并且氢原子被定位和精化,对于 3909 个观察到的反射,R 1  = 0.038 乌拉洛石由平行于 (010) 的 [Be 4 (PO 4 ) 3 (OH) 3 ] 4-波纹层构成,其中包含四个 BeO 4四面体通过三个 OH 基团共享角的 Z 形基团,并进一步交联PO 4四面体。Ca(O phosphate ) 5 (H 2 O)中的两个 Ca 原子2配位和间隙水分子沿着 [010] 连接这些层。OH基团和与Ca键合的H 2 O分子均参与氢键,O···O距离为2.780(2) − 3.063(2) Å,OH···O角为150(1) − 179 (1)° 不包括分叉键。间隙水分子显示出 O 原子的扭曲四面体环境,并接受并提供每两个氢键。[Be 4 (PO 4 ) 3 (OH) 3 ] 4-的晶体结构表现出C 2 / c伪对称性层和 Ca 原子。然而,水分子的分布和涉及 OH 基团以及 H 2 O 分子的不对称氢键模式对于降低结构的对称性至真实空间群P 2 1 / n 是决定性的。

更新日期:2023-02-14
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