Materials Data on K2Er(NO3)5 by Materials Project

Abstract

K2Er(NO3)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.31 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.09 Å. Er3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Er–O bond distances ranging from 2.39–2.52 Å. There are five inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one N5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Er3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted L-shaped geometry to one Er3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N5+ atom.