DOI: 10.17188/1678458
title: Materials Data on K10Gd22F79 by Materials Project

description: K10Gd22F79 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five F atoms. There are a spread of K–F bond distances ranging from 2.72–2.83 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of K–F bond distances ranging from 2.67–2.99 Å. In the third K site, K is bonded in a distorted tetrahedral geometry to four F atoms. There are two shorter (2.84 Å) and two longer (2.85 Å) K–F bond lengths. There are six inequivalent Gd sites. In the first Gd site, Gd is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Gd–F bond distances ranging from 2.27–2.47 Å. In the second Gd site, Gd is bonded in a 8-coordinate geometry to nine F atoms. There are a spread of Gd–F bond distances ranging from 2.25–3.04 Å. In the third Gd site, Gd is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Gd–F bond distances ranging from 2.22–2.43 Å. In the fourth Gd site, Gd is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Gd–F bond distances ranging from 2.26–2.49 Å. In the fifth Gd site, Gd is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Gd–F bond distances ranging from 2.29–2.64 Å. In the sixth Gd site, Gd is bonded in a 8-coordinate geometry to nine F atoms. There are a spread of Gd–F bond distances ranging from 2.25–3.02 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to one K and two Gd atoms. In the second F site, F is bonded in a distorted bent 150 degrees geometry to two Gd atoms. In the third F site, F is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Gd atoms. In the fourth F site, F is bonded in a bent 150 degrees geometry to two equivalent Gd atoms. In the fifth F site, F is bonded to one K and three Gd atoms to form FKGd3 tetrahedra that share a cornercorner with one FGd6 octahedra, corners with seven FKGd3 tetrahedra, and edges with three FKGd3 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the sixth F site, F is bonded to two K and two equivalent Gd atoms to form FK2Gd2 tetrahedra that share corners with twelve FKGd3 tetrahedra and edges with six FK2Gd2 tetrahedra. In the seventh F site, F is bonded to one K and three Gd atoms to form FKGd3 tetrahedra that share a cornercorner with one FGd6 octahedra, corners with six FKGd3 tetrahedra, and edges with three FKGd3 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the eighth F site, F is bonded in a bent 150 degrees geometry to two Gd atoms. In the ninth F site, F is bonded to one K and three Gd atoms to form FKGd3 tetrahedra that share corners with two equivalent FGd6 octahedra, corners with six FKGd3 tetrahedra, and edges with three FKGd3 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the tenth F site, F is bonded to six Gd atoms to form corner-sharing FGd6 octahedra. In the eleventh F site, F is bonded in a distorted water-like geometry to two equivalent Gd atoms. In the twelfth F site, F is bonded to one K and three Gd atoms to form distorted FKGd3 tetrahedra that share corners with thirteen FK2Gd2 tetrahedra and edges with five FKGd3 tetrahedra. In the thirteenth F site, F is bonded to two equivalent K and two Gd atoms to form a mixture of edge and corner-sharing FK2Gd2 tetrahedra. In the fourteenth F site, F is bonded to two K and two equivalent Gd atoms to form FK2Gd2 tetrahedra that share corners with eight FKGd3 tetrahedra and edges with four FK2Gd2 tetrahedra. In the fifteenth F site, F is bonded in a distorted bent 150 degrees geometry to two Gd atoms. In the sixteenth F site, F is bonded in a distorted bent 150 degrees geometry to two equivalent Gd atoms. In the seventeenth F site, F is bonded in a bent 150 degrees geometry to two equivalent Gd atoms. In the eighteenth F site, F is bonded to one K and three Gd atoms to form FKGd3 tetrahedra that share a cornercorner with one FGd6 octahedra, corners with nine FKGd3 tetrahedra, and edges with four FK2Gd2 tetrahedra. The corner-sharing octahedral tilt angles are 51°.