Materials Data on K2LiP3HO9 by Materials Project

Abstract

K2LiP3HO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with six PO4 tetrahedra, an edgeedge with one KO8 hexagonal bipyramid, and edges with two PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.67–3.08 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 3.09 Å. There are a spread of K–O bond distances ranging from 2.62–3.12 Å. Li1+ is bonded in a 3-coordinate geometry to one H1+ and three O2- atoms. The Li–H bond length is 2.26 Å. There are a spread of Li–O bond distances ranging from 1.87–1.95 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with two PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent KO8 hexagonal bipyramids, corners with two PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. H1+ is bonded in a distorted single-bond geometry to one K1+ and one Li1+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P+4.67+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P+4.67+ atom.