Materials Data on K3NaCe(CO5)3 by Materials Project

Abstract

K3NaCe(CO5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.67–3.27 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.73–3.20 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.25 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.60 Å. Ce is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.56 Å. There are three 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 1.26–1.33 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. In the third 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 1.26–1.32 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded to one Na, two equivalent Ce, and one O atom to form distorted edge-sharing ONaCe2O tetrahedra. The O–O bond length is 1.40 Å. In the second O site, O is bonded in a 5-coordinate geometry to one K, one Na, two equivalent Ce, and one O atom. In the third O site, O is bonded in a 1-coordinate geometry to two K, one Ce, and one C atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K, one Ce, and one C atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Na, and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one K, one Ce, and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Ce, and one C atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one K, one Na, one Ce, and one C atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two K, one Na, and one C atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to three K atoms. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to two K and one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a T-shaped geometry to three K atoms. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to two K and one Na atom.