Materials Data on Ca2TeO5 by Materials Project
Ca2TeO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.94 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.95 Å. Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Te–O bond distances ranging from 1.87–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Ca2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ca2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ca2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Te6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Te6+ atoms.