Materials Data on K4Cu3As4(HO8)2 by Materials Project

Abstract

K4Cu3As4(HO8)2 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 in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.12 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.75 Å. There are a spread of K–O bond distances ranging from 2.72–3.19 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (2.09 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.42 Å. There are two 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 CuO5 square pyramids. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CuO5 square pyramids. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. H1+ is bonded in a linear geometry to one K1+ and two O2- atoms. There is one shorter (1.07 Å) and one longer (1.42 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, two Cu2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one As5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one As5+ atom.