An orthorhombic fully ordered structural model is proposed for vaterite [space group A m a 2, a =8.4721(5) Å, b =7.1575(7) Å, c =4.1265(4) Å, Z =4, and V =250.23(4) Å 3 ]. It is based on a microtwinning hypothesis, with three domains rotated by 120° along the orthorhombic a axis, regenerating a pseudohexagonal habit. The solution came from direct space ab initio calculations applied to the powder diffraction data. However, five weak superstructure reflections seen in single-crystal and powder diffraction experiments, leading to a six times larger unit cell, are still unexplained.
Jia Lin, Hong Chen, Yang Gao, Yao Cai, Jianbo Jin, Ahmed S. Etman, Joohoon Kang, Lei Teng, Zhenni Lin, Maria C. Folgueras, Li Na Quan, Qiao Kong, Matthew Sherburne, Mark Asta, Junliang Sun, Michael F. Toney, Junqiao Wu, Peidong Yang
Gerard S. Mattei, John Dagdelen, Matteo Bianchini, Alex M. Ganose, Anubhav Jain, Emmanuelle Suard, François Fauth, Christian Masquelier, Laurence Croguennec, Gerbrand Ceder, Kristin A. Persson, Peter G. Khalifah
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