Materials Data on KHfH2OF5 by Materials Project
KHfH2OF5 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 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.34 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The K–O bond length is 2.92 Å. There are a spread of K–F bond distances ranging from 2.67–2.85 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Hf–O bond length is 2.30 Å. There are a spread of Hf–F bond distances ranging from 2.00–2.34 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Hf–O bond length is 2.30 Å. There are a spread of Hf–F bond distances ranging from 2.01–2.31 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.59 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Hf4+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Hf4+ and two H1+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Hf4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Hf4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Hf4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Hf4+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to one K1+ and two Hf4+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Hf4+, and one H1+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Hf4+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Hf4+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Hf4+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and two Hf4+ atoms.