Materials Data on ZrH8(NF3)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1288336· OSTI ID:1288336

(NH4)2ZrF6 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of four ammonia molecules; four ammonia molecules; four ammonia molecules; four ammonium molecules; eight hydrogen molecules; and four ZrHF6 ribbons oriented in the (1, 0, 0) direction. In each ZrHF6 ribbon, there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 1.97–2.39 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Zr–F bond distances ranging from 2.00–2.22 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.38 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.06 Å) and one longer (1.28 Å) H–F bond length. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Zr4+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one H1+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one H1+ 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 distorted bent 150 degrees geometry to two Zr4+ atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to 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: 1288336
• Report Number(s): mp-744840
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-H-N-Zr
ZrH8(NF3)2
crystal structure