Materials Data on K5Li2EuF10 by Materials Project

Abstract

K5Li2EuF10 crystallizes in the orthorhombic Pnma 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 nine F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.04 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.10 Å. In the third K1+ site, K1+ is bonded to six F1- atoms to form distorted KF6 pentagonal pyramids that share corners with four LiF4 tetrahedra and an edgeedge with one LiF4 tetrahedra. There are a spread of K–F bond distances ranging from 2.59–2.76 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one KF6 pentagonal pyramid and an edgeedge with one KF6 pentagonal pyramid. There is one shorter (1.85 Å) and three longer (1.89 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent KF6 pentagonal pyramids. There are a spread of Li–F bond distances ranging from 1.84–1.87 Å. Eu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Eu–F bond distances ranging from 2.32–2.48 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+, one Li1+, and one Eu3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Li1+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Eu3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+, one Li1+, and one Eu3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+, one Li1+, and one Eu3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one Li1+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three K1+, one Li1+, and one Eu3+ atom. In the eighth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Eu3+ atom.