Title: Materials Data on RbAl6H20N5F24 by Materials Project

Abstract

RbAl4H2F15Al2NH5F8(NH)2(NH4)2H2HF crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two ammonia molecules; two ammonium molecules; one hydrofluoric acid molecule; one hydrogen molecule; one Al2NH5F8 sheet oriented in the (0, 0, 1) direction; and one RbAl4H2F15 sheet oriented in the (0, 0, 1) direction. In the Al2NH5F8 sheet, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.70–1.97 Å. In the second Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.70–2.03 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.63 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to onemore » N3- atom. In the fourth H1+ site, H1+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.44 Å) H–F bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the RbAl4H2F15 sheet, Rb1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Rb–F bond distances ranging from 2.67–2.82 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Al–F bond distances ranging from 1.70–1.98 Å. In the second Al3+ site, Al3+ is bonded in a distorted octahedral geometry to one H1+ and five F1- atoms. The Al–H bond length is 1.56 Å. There are a spread of Al–F bond distances ranging from 1.76–2.19 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Al–F bond distances ranging from 1.71–1.94 Å. In the fourth Al3+ site, Al3+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.67–2.38 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Al3+ atom. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.11 Å) and one longer (1.16 Å) H–F bond length. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Al3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a distorted linear geometry to two Al3+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Rb1+, one Al3+, and one H1+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Al3+, and one H1+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the fifteenth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-677177

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; RbAl6H20N5F24; Al-F-H-N-Rb

OSTI Identifier:

1283282

DOI:

https://doi.org/10.17188/1283282