Materials Data on K6As8O19 by Materials Project

Abstract

K6As8O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first 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 2.64–3.22 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.42 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 2.75–3.18 Å. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.36 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 2.75–3.01 Å. In the sixth K1+ site, K1+ is bonded to seven O2- atoms to form distorted corner-sharing KO7 hexagonal pyramids. There are a spread of K–O bond distances ranging from 2.79–3.32 Å. There are eight inequivalent As4+ sites. In the first As4+ site, As4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.84 Å) As–O bond length. In the second As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.78–2.06 Å. In the third As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.87 Å) As–O bond length. In the fourth As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.87 Å) As–O bond length. In the fifth As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.88 Å) As–O bond length. In the sixth As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.91 Å. In the seventh As4+ site, As4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.87 Å) As–O bond length. In the eighth As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.86 Å) As–O bond length. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one As4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one As4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two As4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two As4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two As4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two As4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one As4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and one As4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one As4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one As4+, and one O2- atom. The O–O bond length is 1.32 Å. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one As4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one As4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two As4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two As4+ atoms. In the fifteenth O2- site, O2- is bonded to two K1+ and two As4+ atoms to form distorted edge-sharing OK2As2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two K1+ and two As4+ atoms to form distorted edge-sharing OK2As2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one O2- atom. The O–O bond length is 1.26 Å. In the eighteenth O2- site, O2- is bonded in a water-like geometry to one K1+ and one O2- atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one O2- atom.