Materials Data on K3ZrH2S(OF)5 by Materials Project
K3ZrH2S(OF)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to two O2- and five F1- atoms. There are one shorter (2.92 Å) and one longer (2.96 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.69–2.87 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to five O2- and three F1- atoms. There are a spread of K–O bond distances ranging from 2.74–3.07 Å. There are a spread of K–F bond distances ranging from 2.60–3.02 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of K–O bond distances ranging from 2.85–3.05 Å. There are a spread of K–F bond distances ranging from 2.79–3.06 Å. Zr4+ is bonded to two O2- and five F1- atoms to form distorted ZrO2F5 pentagonal bipyramids that share an edgeedge with one SO4 tetrahedra. There are one shorter (2.28 Å) and one longer (2.35 Å) Zr–O bond lengths. There are a spread of Zr–F bond distances ranging from 2.04–2.08 Å. There are two 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 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share an edgeedge with one ZrO2F5 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Zr4+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Zr4+, and one S6+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted tetrahedral geometry to three K1+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Zr4+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1284945
- Report Number(s):
- mp-696078
- Country of Publication:
- United States
- Language:
- English
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