Materials Data on K5As3O10 by Materials Project

Abstract

K5As3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.41 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with two equivalent KO6 pentagonal pyramids, corners with five AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.72–2.96 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.38 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.36 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.84 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.86 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.87 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid, corners with two AsO4 tetrahedra, and an edgeedge with one KO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two As5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two As5+ atoms.