Materials Data on Na5Y(CO3)4 by Materials Project

Abstract

Na5Y(CO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.06 Å. In the third 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 2.33–2.92 Å. In the fourth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted edge-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.28–2.69 Å. In the fifth 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 2.35–2.68 Å. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.61 Å. There are four inequivalent C4+ sites. In the first 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 1.28–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the third 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 1.28–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are twelve 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 one Na1+, one Y3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two equivalent Y3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Na1+, one Y3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom.