X-ray reference powder patterns and structures have been determined for a series of cobalt- and tungsten-containing cubic alkaline-earth perovskites, (BaxSr1–x)2CoWO6 (x = 0.1, 0.2, 0.3, 0.5, 0.7, and 0.9). The structure of the end members of the series, Sr2CoWO6 and Ba2CoWO6, were tetragonal and cubic, respectively, agreeing with the literature data. From Rietveld refinements, it was found that when x = 0.1 and 0.2, the structure was tetragonal I4/m (a = 5.60481(6) and 5.62305(11) Å and c = 7.97989(12) and 7.9847(2) Å, respectively; Z = 2). When x > 0.2, the structure was cubic (Fm$\bar{3}$m, No. 225; Z = 4) (from x = 0.3 to 0.9, a increases from 7.98399(13) to 8.08871(10) Å). This tetragonal series of compounds exhibit the characteristics of a distorted double-perovskite structure. The bond valence sum values for the alkaline-earth (Ba, Sr) sites in all (BaxSr1−x)2CoWO6 members are greater than the ideal value of 2.0, indicating over-bonding situation, whereas for the W sites, as x increases, a change from under-bonding to slightly over-bonding situation was observed. Density functional theory calculations revealed that while Sr2CoWO6 is a semiconductor, Ba2CoWO6 and SrBaCoWO6 are half-metals. Powder X-ray diffraction patterns of this series of compounds (BaxSr1−x)2CoWO6, with x = 0.1, 0.2, 0.3, 0.5, 0.7, and 0.9, have been submitted to be included in the Powder Diffraction File.

中文翻译：

---

(BaxSr1–x)2CoWO6 的晶体化学、X 射线衍射参考图案和带隙研究（x = 0.1、0.2、0.3、0.5、0.7 和 0.9）

已经确定了一系列含钴和钨的立方碱土钙钛矿的 X 射线参考粉末图案和结构，（BaX锶1–X)2科沃6(X= 0.1、0.2、0.3、0.5、0.7 和 0.9）。系列最终成员的结构，Sr2科沃6和巴2科沃6，分别为四方和立方，与文献数据一致。从 Rietveld 改进中发现，当X= 0.1 和 0.2，结构为四方一世4/米(一种= 5.60481(6) 和 5.62305(11) Å 和C= 7.97989(12) 和 7.9847(2) Å，分别为；Z= 2)。什么时候X> 0.2，结构为立方（调频$\bar{3}$米，第 225 号；Z= 4) (从X= 0.3 到 0.9，一种从 7.98399(13) 增加到 8.08871(10) Å)。这种四方系列化合物表现出扭曲的双钙钛矿结构的特征。碱土 (Ba, Sr) 位点在所有 (BaX锶1−X)2科沃6成员大于理想值 2.0，表明过度粘合的情况，而对于 W 站点，如X增加，观察到从低粘合到略微过度粘合的情况的变化。密度泛函理论计算表明，虽然 Sr2科沃6是半导体，Ba2科沃6和 SrBaCoWO6是半金属。该系列化合物的粉末X射线衍射图（BaX锶1−X)2科沃6， 和X= 0.1、0.2、0.3、0.5、0.7 和 0.9，已提交包含在粉末衍射文件中。