DOI: 10.17188/1672197
title: Materials Data on K3Hf2S2O12F7 by Materials Project

description: K3Hf2S2O12F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to five O and three F atoms. There are a spread of K–O bond distances ranging from 2.79–3.38 Å. There are a spread of K–F bond distances ranging from 2.72–3.04 Å. In the second K site, K is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of K–O bond distances ranging from 2.85–3.21 Å. There are a spread of K–F bond distances ranging from 2.64–3.08 Å. In the third K site, K is bonded in a 5-coordinate geometry to three O and two F atoms. There are a spread of K–O bond distances ranging from 2.63–3.03 Å. There are one shorter (2.59 Å) and one longer (2.70 Å) K–F bond lengths. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to two O and five F atoms. There are one shorter (2.09 Å) and one longer (2.16 Å) Hf–O bond lengths. There are a spread of Hf–F bond distances ranging from 1.98–2.19 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to two O and five F atoms. There are one shorter (2.09 Å) and one longer (2.14 Å) Hf–O bond lengths. There are a spread of Hf–F bond distances ranging from 1.96–2.20 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Hf, and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Hf and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Hf, and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the tenth O site, O is bonded in a 2-coordinate geometry to one K, one Hf, and one S atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. There are seven inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two Hf atoms. In the second F site, F is bonded in a 1-coordinate geometry to two K and one Hf atom. In the third F site, F is bonded in a 4-coordinate geometry to three K and one Hf atom. In the fourth F site, F is bonded in a distorted trigonal non-coplanar geometry to one K and two Hf atoms. In the fifth F site, F is bonded in a linear geometry to two Hf atoms. In the sixth F site, F is bonded in a distorted bent 120 degrees geometry to one K and one Hf atom. In the seventh F site, F is bonded in a distorted bent 150 degrees geometry to one K and one Hf atom.