Materials Data on K5Li2NdF10 by Materials Project
K5NdLi2F10 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 in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.60–2.77 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.84 Å) and three longer (1.89 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a tetrahedral geometry to four F1- atoms. There is three shorter (1.85 Å) and one longer (1.88 Å) Li–F bond length. Nd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Nd–F bond distances ranging from 2.35–2.47 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+, one Li1+, and one Nd3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one Li1+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+, one Li1+, and one Nd3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+, one Li1+, and one Nd3+ atom. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+, one Li1+, and one Nd3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one Li1+ atom. In the eighth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom.