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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KZrH2OF5 by Materials Project

KZrH2OF5 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 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 2.68–2.87 Å. In the second 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 2.70–3.38 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.34 Å. There are a spread of Zr–F bond distances ranging from 2.03–2.35 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.33 Å. There are a spread of Zr–F bond distances ranging from 2.04–2.33 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 single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+, one Zr4+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and two H1+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Zr4+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one K1+ and two Zr4+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Zr4+, and one H1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Zr4+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Zr4+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Zr3H8(OF)12 by Materials Project

K6Zr3H8(OF)12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to four O and five F atoms. There are a spread of K–O bond distances ranging from 2.95–3.27 Å. There are a spread of K–F bond distances ranging from 2.62–2.97 Å. In the second K site, K is bonded in a 8-coordinate geometry to three O and five F atoms. There are a spread of K–O bond distances ranging from 2.78–3.02 Å. There are a spread of K–F bond distances ranging from 2.61–3.09 Å. In the third K site, K is bonded in a 8-coordinate geometry to two O and six F atoms. There are one shorter (2.78 Å) and one longer (2.95 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.63–3.11 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to four O and four F atoms. There are two shorter (2.20 Å) and two longer (2.24 Å) Zr–O bond lengths. There are a spread of Zr–F bond distances ranging from 2.08–2.15 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.22 Å. There are a spread of Zr–F bond distances ranging from 2.08–2.13 Å. There are six inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.58 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two equivalent K, two Zr, and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a 4-coordinate geometry to one K, two Zr, and one O atom. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Zr, one H, and one O atom. The O–O bond length is 1.50 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Zr, one H, and one O atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. In the seventh O site, O is bonded in a single-bond geometry to two K and one H atom. In the eighth O site, O is bonded in a water-like geometry to two equivalent K and two equivalent H atoms. In the ninth O site, O is bonded in a water-like geometry to two equivalent K and two H atoms. There are seven inequivalent F sites. In the first F site, F is bonded to three K and one Zr atom to form distorted corner-sharing FK3Zr tetrahedra. In the second F site, F is bonded in a 2-coordinate geometry to two K and one Zr atom. In the third F site, F is bonded to three K and one Zr atom to form distorted corner-sharing FK3Zr tetrahedra. In the fourth F site, F is bonded in a 4-coordinate geometry to two equivalent K, one Zr, and one H atom. In the fifth F site, F is bonded in a distorted single-bond geometry to four K and one Zr atom. In the sixth F site, F is bonded in a 1-coordinate geometry to two K and one Zr atom. In the seventh F site, F is bonded in a 4-coordinate geometry to three K and one Zr atom.

36 MATERIALS SCIENCE↗