Title: Materials Data on AgBH8C4(N2F)4 by Materials Project

Abstract

AgH8(CN2)4BF4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two BF4 clusters and one AgH8(CN2)4 ribbon oriented in the (1, 0, 0) direction. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the AgH8(CN2)4 ribbon, Ag1+ is bonded in a 2-coordinate geometry to four N3- atoms. There are a spread of Ag–N bond distances ranging from 2.13–2.88 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linearmore » geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.35 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Ag1+ and one C4+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to one Ag1+ and two C4+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two C4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.01 Å. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are eight 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- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.« less

Authors:

The Materials Project

Publication Date:

2020-05-02

Other Number(s):

mp-759882

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; AgBH8C4(N2F)4; Ag-B-C-F-H-N

OSTI Identifier:

1291524

DOI:

https://doi.org/10.17188/1291524