Materials Data on K3Hf4Ag2F23 by Materials Project
K3Hf4Ag2F23 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.12 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are four shorter (2.71 Å) and two longer (2.91 Å) K–F bond lengths. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Hf–F bond distances ranging from 1.99–2.25 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Hf–F bond distances ranging from 2.01–2.27 Å. Ag2+ is bonded in a 5-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.10–2.73 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one Hf4+, and one Ag2+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two Hf4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two Hf4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Hf4+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Hf4+, and one Ag2+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one Hf4+, and one Ag2+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Hf4+, and one Ag2+ atom. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+, one Hf4+, and one Ag2+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Hf4+ and one Ag2+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Hf4+ and one Ag2+ atom. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Hf4+ atoms.