Materials Data on K2LaH4N5O17 by Materials Project

Abstract

K2LaN5H4O17 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.36 Å. La3+ is bonded in a distorted cuboctahedral geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.62–2.75 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 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 1.25–1.28 Å. In the third 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 two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one La3+, and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+, one La3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one La3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one K1+, one La3+, and two H1+ atoms.