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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Zr2S(O2F3)3 by Materials Project

K3Zr2S(O2F3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to one O and seven F atoms. The K–O bond length is 3.13 Å. There are a spread of K–F bond distances ranging from 2.64–3.21 Å. In the second K site, K is bonded in a 8-coordinate geometry to three O and five F atoms. There are one shorter (2.85 Å) and two longer (2.88 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.73–3.02 Å. In the third K site, K is bonded in a 8-coordinate geometry to six O and two equivalent F atoms. There are a spread of K–O bond distances ranging from 2.91–3.01 Å. Both K–F bond lengths are 2.77 Å. Zr is bonded in a 8-coordinate geometry to one O and seven F atoms. The Zr–O bond length is 2.24 Å. There are a spread of Zr–F bond distances ranging from 2.02–2.24 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one K and one Zr atom. In the second O site, O is bonded in a distorted single-bond geometry to two K 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 two equivalent K and one S atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the second F site, F is bonded in a 1-coordinate geometry to three K and one Zr atom. In the third F site, F is bonded in a tetrahedral geometry to two K and two equivalent Zr atoms. In the fourth F site, F is bonded in a linear geometry to two equivalent Zr atoms. In the fifth F site, F is bonded in a distorted trigonal non-coplanar geometry to two K and one Zr atom. In the sixth F site, F is bonded in a distorted trigonal non-coplanar geometry to one K and two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ZrS2(O5F)2 by Materials Project

K2ZrS2(O5F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to eight O and one F atom. There are a spread of K–O bond distances ranging from 2.73–3.00 Å. The K–F bond length is 2.97 Å. In the second K site, K is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of K–O bond distances ranging from 2.88–3.08 Å. There are one shorter (2.67 Å) and one longer (2.86 Å) K–F bond lengths. Zr is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.30 Å. There are one shorter (2.02 Å) and one longer (2.04 Å) Zr–F bond lengths. 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 1.45–1.56 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 1.46–1.52 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K and one S atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one Zr, 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 distorted single-bond geometry to two equivalent K and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Zr, and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Zr atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one S atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Zr atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. There are two inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one K and one Zr atom. In the second F site, F is bonded in a 1-coordinate geometry to two K and one Zr atom.

36 MATERIALS SCIENCE↗