Materials Data on CsNaB10H31N7 by Materials Project

Dataset · Fri Jan 11 23:00:00 EST 2019

DOI:https://doi.org/10.17188/1747556· OSTI ID:1747556

Cs(BH)5Na(NH3)6(BH)5NH3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonia molecules, twenty boranediylradical molecules, four Cs(BH)5 clusters, and four Na(NH3)6 clusters. In two of the Cs(BH)5 clusters, Cs1+ is bonded in a 5-coordinate geometry to five H1+ atoms. There are a spread of Cs–H bond distances ranging from 3.07–3.17 Å. There are five inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the second B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. In the fourth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. In the fifth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.19 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and one B+1.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In two of the Cs(BH)5 clusters, Cs1+ is bonded in a 6-coordinate geometry to five H1+ atoms. There are a spread of Cs–H bond distances ranging from 2.98–3.30 Å. There are five inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. In the second B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.19 Å. In the fourth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. In the fifth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and one B+1.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In two of the Na(NH3)6 clusters, Na1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.53–2.57 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the sixth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eighteen 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. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In two of the Na(NH3)6 clusters, Na1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–2.61 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the sixth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eighteen 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. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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: 1747556
• Report Number(s): mp-1199766
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Cs-H-N-Na
CsNaB10H31N7
crystal structure