U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2BeH4(SO5)2 by Materials Project
Abstract
K2BeH4(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.04 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.12 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two SO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.65 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shortermore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-510545
- 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; K2BeH4(SO5)2; Be-H-K-O-S
- OSTI Identifier:
- 1262992
- DOI:
- https://doi.org/10.17188/1262992
Citation Formats
The Materials Project. Materials Data on K2BeH4(SO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1262992.
The Materials Project. Materials Data on K2BeH4(SO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1262992
The Materials Project. 2020.
"Materials Data on K2BeH4(SO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1262992. https://www.osti.gov/servlets/purl/1262992. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1262992,
title = {Materials Data on K2BeH4(SO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2BeH4(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.04 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.12 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two SO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.65 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Be2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Be2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom.},
doi = {10.17188/1262992},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}