Materials Data on CaTeCO5 by Materials Project
CaCTeO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.81 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one C4+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one C4+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Te4+ atom.