Materials Data on LaHSe2O7 by Materials Project

Abstract

La(HSeO3)(SeO4) crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.97 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.08 Å. 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 distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. There are four inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. In the second Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.77 Å) Se–O bond length. In the third Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.80 Å. In the fourth Se5+ site, Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.79 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Se5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one H1+, and one Se5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Se5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Se5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Se5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Se5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one H1+, and one Se5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one Se5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one Se5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se5+ atom.