Materials Data on K4Gd2C3O9F4 by Materials Project

Abstract

K4Gd2C3O9F4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of K–O bond distances ranging from 2.80–3.23 Å. There are a spread of K–F bond distances ranging from 2.56–2.92 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.70–3.07 Å. Both K–F bond lengths are 2.95 Å. In the third K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.85–2.91 Å. Both K–F bond lengths are 2.70 Å. Gd3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Gd–O bond distances ranging from 2.44–2.70 Å. There are a spread of Gd–F bond distances ranging from 2.25–2.36 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Gd3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, two equivalent Gd3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, two equivalent Gd3+, and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Gd3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Gd3+ atoms.