DOI: 10.17188/1207963
title: Materials Data on K4Gd2C3O9F4 by Materials Project

description: K4Gd2C3O9F4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to six O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.83–2.94 Å. There are one shorter (2.67 Å) and one longer (2.69 Å) K–F bond lengths. In the second 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 2.66–3.27 Å. There are a spread of K–F bond distances ranging from 2.52–2.92 Å. In the third 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 2.67–3.14 Å. Both K–F bond lengths are 2.93 Å. In the fourth 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 2.77–3.26 Å. There are a spread of K–F bond distances ranging from 2.58–2.92 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, 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 2.45–2.81 Å. There are a spread of Gd–F bond distances ranging from 2.24–2.35 Å. In the second Gd3+ site, 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 2.48–2.81 Å. There are one shorter (2.24 Å) and two longer (2.33 Å) Gd–F bond lengths. There are three 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 1.29–1.31 Å. In the second 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 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, two Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate 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 three K1+, one Gd3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, two equivalent Gd3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Gd3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Gd3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Gd3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, two equivalent Gd3+, and one C4+ atom. There are four 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 to four K1+ and one Gd3+ atom to form distorted corner-sharing FK4Gd trigonal bipyramids. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Gd3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one K1+ and two Gd3+ atoms.