Materials Data on KErHSe2O9 by Materials Project

Abstract

KErHSe2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.72–3.37 Å. Er is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.24–2.80 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.69 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K, one Er, and one Se atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent K and one Se atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Se atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Er, and one Se atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Er and one Se atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Er, and one Se atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K, one Er, and one H atom.