Materials Data on K4ErP6H6ClO21 by Materials Project

Abstract

K4ErP6H6O21Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.80–3.16 Å. The K–Cl bond length is 3.04 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All K–O bond lengths are 3.20 Å. Both K–Cl bond lengths are 3.07 Å. Er3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.39 Å) and three longer (2.48 Å) Er–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one K1+, one Er3+, and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two equivalent P5+ atoms. Cl1- is bonded to five K1+ atoms to form corner-sharing ClK5 trigonal bipyramids.