Materials Data on B10H13I by Materials Project
B10H13I crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight B10H13I clusters. there are ten inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a water-like geometry to one B+1.20- and two H1+ atoms. The B–B bond length is 1.76 Å. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the second B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the fourth B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the fifth B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the sixth B+1.20- site, B+1.20- is bonded in a water-like geometry to one B+1.20- and two H1+ atoms. The B–B bond length is 1.76 Å. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the seventh B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one B+1.20- and one H1+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.19 Å. In the eighth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one B+1.20- and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.19 Å. In the ninth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one B+1.20- and one H1+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.19 Å. In the tenth B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to five B+1.20- and one I1- atom. The B–I bond length is 2.19 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. I1- is bonded in a single-bond geometry to one B+1.20- atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1205336
- Report Number(s):
- mp-31003
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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