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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1268827
- Report Number(s):
- mp-555482
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Zr2Cu3H32(O8F7)2 by Materials Project
Materials Data on K2Zr2ZnH12(OF2)6 by Materials Project