Materials Data on K4PSe3O16 by Materials Project

Abstract

K4PSe3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.77–3.05 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.81–3.04 Å. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–2.96 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–2.93 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are three 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 1.65–1.71 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 1.66–1.71 Å. In the third Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K and one Se atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one K and one Se atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two K and one Se atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two K and one Se atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one K and one Se atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three K and one Se atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to three K and one Se atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two K and one Se atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two K and one Se atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two K and one Se atom.