Materials Data on CaY(CO4)2 by Materials Project
CaY(CO4)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.26–2.61 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Ca, one Y, and one C atom. In the third O site, O is bonded in a water-like geometry to one Ca and one Y atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca, one Y, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Y and one C atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca, one Y, and one C atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Y and one O atom. The O–O bond length is 1.36 Å. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Y, and one C atom.