Materials Data on NaCo4(CO5)3 by Materials Project

Abstract

NaO3Co4(CO4)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of one NaO3 ribbon oriented in the (0, 1, 0) direction and one Co4(CO4)3 framework. In the NaO3 ribbon, Na is bonded to six O atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.22–2.37 Å. There are three inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the second O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the third O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the Co4(CO4)3 framework, there are four inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.17 Å. In the second Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.16 Å. In the third Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.17 Å. In the fourth Co site, Co is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.91–2.32 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 1.28–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.31 Å) C–O bond length. 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 1.28–1.31 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Co and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to two Co and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to two Co and one C atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Co and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Co and one C atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Co and one C atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Co atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Co atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Co atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Co and one C atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Co and one C atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Co and one C atom.