Materials Data on LaH2SNO7 by Materials Project

LaNH2SO7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.24–2.77 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.30 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one H1+, and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one N3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one La3+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one La3+, one H1+, and one O2- atom.