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Title: Materials Data on BH6Ru3C6O19F4 by Materials Project

Abstract

Ru3H6(C3O8)2BO3F4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is one-dimensional and consists of two Ru3H6(C3O8)2 clusters and two BO3F4 ribbons oriented in the (1, 0, 0) direction. In each Ru3H6(C3O8)2 cluster, there are two inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ru–O bond distances ranging from 1.71–2.15 Å. In the second Ru3+ site, Ru3+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Ru–O bond distances ranging from 1.71–2.06 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C4+ site, C4+ ismore » bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.26 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ru3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ru3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ru3+ atom. In each BO3F4 ribbon, B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two F1- atoms. There are one shorter (2.65 Å) and one longer (2.81 Å) O–F bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one F1- atom. The O–F bond length is 2.73 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ and one O2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ and one O2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ and one O2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-699265
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; BH6Ru3C6O19F4; B-C-F-H-O-Ru
OSTI Identifier:
1285470
DOI:
https://doi.org/10.17188/1285470

Citation Formats

The Materials Project. Materials Data on BH6Ru3C6O19F4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285470.
The Materials Project. Materials Data on BH6Ru3C6O19F4 by Materials Project. United States. doi:https://doi.org/10.17188/1285470
The Materials Project. 2020. "Materials Data on BH6Ru3C6O19F4 by Materials Project". United States. doi:https://doi.org/10.17188/1285470. https://www.osti.gov/servlets/purl/1285470. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285470,
title = {Materials Data on BH6Ru3C6O19F4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ru3H6(C3O8)2BO3F4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is one-dimensional and consists of two Ru3H6(C3O8)2 clusters and two BO3F4 ribbons oriented in the (1, 0, 0) direction. In each Ru3H6(C3O8)2 cluster, there are two inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ru–O bond distances ranging from 1.71–2.15 Å. In the second Ru3+ site, Ru3+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Ru–O bond distances ranging from 1.71–2.06 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.26 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ru3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ru3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ru3+ atom. In each BO3F4 ribbon, B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two F1- atoms. There are one shorter (2.65 Å) and one longer (2.81 Å) O–F bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one F1- atom. The O–F bond length is 2.73 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ and one O2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ and one O2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ and one O2- atom.},
doi = {10.17188/1285470},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}