Materials Data on K3ZrHS(OF)5 by Materials Project

Abstract

K3ZrHS(OF)5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to two O and six F atoms. There are one shorter (2.77 Å) and one longer (2.80 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.72–2.92 Å. In the second K site, K is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of K–O bond distances ranging from 2.84–2.95 Å. There are two shorter (2.86 Å) and one longer (3.03 Å) K–F bond lengths. In the third K site, K is bonded in a 11-coordinate geometry to one H, five O, and five F atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.95–3.10 Å. There are a spread of K–F bond distances ranging from 2.78–3.21 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of K–O bond distances ranging from 2.81–2.95 Å. There are one shorter (2.58 Å) and two longer (3.07 Å) K–F bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both Zr–O bond lengths are 2.34 Å. There are a spread of Zr–F bond distances ranging from 2.05–2.22 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both Zr–O bond lengths are 2.34 Å. There are a spread of Zr–F bond distances ranging from 2.05–2.27 Å. H is bonded in a distorted single-bond geometry to one K, one O, and one F atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.59 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.52 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K, one Zr, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K, one Zr, and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the seventh O site, O is bonded in a water-like geometry to three K and two equivalent H atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to three K atoms. There are eight inequivalent F sites. In the first F site, F is bonded in a distorted tetrahedral geometry to two equivalent K and two Zr atoms. In the second F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Zr atoms. In the third F site, F is bonded in a 5-coordinate geometry to four K and one Zr atom. In the fourth F site, F is bonded in a distorted single-bond geometry to three K and one Zr atom. In the fifth F site, F is bonded in a 5-coordinate geometry to four K and one Zr atom. In the sixth F site, F is bonded in a distorted rectangular see-saw-like geometry to three K and one Zr atom. In the seventh F site, F is bonded in a 2-coordinate geometry to two K, one Zr, and one H atom. In the eighth F site, F is bonded in a distorted single-bond geometry to three K and one Zr atom.