reduced-perovskite and oxidized-marokite oxides

Dataset contains DFT calculations of oxygen-deficient perovskites from the Ca2Fe2O5-brownmillerite and Ca2Mn2O5 structures; and tunnel CaMn4O8, a derivative of the CaMn2O4-marokite with Ca vacancies. The dataset was produced to investigate the effects of oxygen introduction or Ca vacancy introduction in ternary transition metal oxides, as a means to assess potential new Ca-ion battery materials.

本数据集收录了基于Ca2Fe2O5-布朗米勒石和Ca2Mn2O5结构的氧缺乏钙钛矿的DFT计算结果；以及隧道型CaMn4O8，这是CaMn2O4-玛罗基的衍生物，并引入了钙空位。该数据集的生成旨在研究氧引入或钙空位引入于三元过渡金属氧化物中的影响，以此作为评估潜在新型钙离子电池材料的手段。