Materials Data on BP(H3N)3 by Materials Project
Abstract
BP(NH3)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BP(NH3)3 clusters. B3- is bonded in a distorted tetrahedral geometry to one P5+ and three H+0.78+ atoms. The B–P bond length is 1.89 Å. All B–H bond lengths are 1.22 Å. P5+ is bonded in a distorted tetrahedral geometry to one B3- and three N3- atoms. There is one shorter (1.67 Å) and two longer (1.68 Å) P–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one P5+ and two H+0.78+ atoms. Both 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 P5+ and two H+0.78+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one P5+ and two H+0.78+ atoms. Both N–H bond lengths are 1.02 Å. There are nine inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1203334
- 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; BP(H3N)3; B-H-N-P
- OSTI Identifier:
- 1697475
- DOI:
- https://doi.org/10.17188/1697475
Citation Formats
The Materials Project. Materials Data on BP(H3N)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1697475.
The Materials Project. Materials Data on BP(H3N)3 by Materials Project. United States. doi:https://doi.org/10.17188/1697475
The Materials Project. 2020.
"Materials Data on BP(H3N)3 by Materials Project". United States. doi:https://doi.org/10.17188/1697475. https://www.osti.gov/servlets/purl/1697475. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1697475,
title = {Materials Data on BP(H3N)3 by Materials Project},
author = {The Materials Project},
abstractNote = {BP(NH3)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BP(NH3)3 clusters. B3- is bonded in a distorted tetrahedral geometry to one P5+ and three H+0.78+ atoms. The B–P bond length is 1.89 Å. All B–H bond lengths are 1.22 Å. P5+ is bonded in a distorted tetrahedral geometry to one B3- and three N3- atoms. There is one shorter (1.67 Å) and two longer (1.68 Å) P–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one P5+ and two H+0.78+ atoms. Both 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 P5+ and two H+0.78+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one P5+ and two H+0.78+ atoms. Both N–H bond lengths are 1.02 Å. There are nine inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B3- atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1697475},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}