Materials Data on Na4Zr2Ti(CO4)4 by Materials Project

Abstract

Na4Zr2Ti(CO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.90 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.65 Å. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.46 Å. Ti4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zr4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Zr4+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ti4+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Zr4+, and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Ti4+ atom.