Materials Data on Zr4H22N4O3F20 by Materials Project
(Zr4NH5(OF10)2)2(NH4)6(H2)3(H2O)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of twelve ammonium molecules, eight hydrogen molecules, four water molecules, and one Zr4NH5(OF10)2 framework. In the Zr4NH5(OF10)2 framework, there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.28 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 2.32 Å. There are a spread of Zr–F bond distances ranging from 2.00–2.38 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.32 Å. There are a spread of Zr–F bond distances ranging from 2.01–2.37 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.31 Å. N3- is bonded in a 1-coordinate geometry to one F1- atom. The N–F bond length is 2.54 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one F1- atom. The H–F 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.65 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to 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 twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr4+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to two Zr4+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Zr4+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Zr4+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Zr4+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the sixteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Zr4+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and one N3- atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the twentieth F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and one H1+ 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:
- 1286501
- Report Number(s):
- mp-707889
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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