Materials Data on KBS4(ClO3)4 by Materials Project
Abstract
KBS4(O3Cl)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six SClO3 tetrahedra. There are a spread of K–O bond distances ranging from 2.74–2.92 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SClO3 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid and a cornercorner with one BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.56 Å. The S–Cl bond length is 2.03 Å. In the second S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and a cornercorner with one BO4 tetrahedra. There is two shorter (1.44 Å) and one longer (1.56 Å) S–O bond length. The S–Cl bond length is 2.02 Å. In the third S6+ site, S6+ is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-560423
- 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; KBS4(ClO3)4; B-Cl-K-O-S
- OSTI Identifier:
- 1271455
- DOI:
- https://doi.org/10.17188/1271455
Citation Formats
The Materials Project. Materials Data on KBS4(ClO3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1271455.
The Materials Project. Materials Data on KBS4(ClO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1271455
The Materials Project. 2020.
"Materials Data on KBS4(ClO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1271455. https://www.osti.gov/servlets/purl/1271455. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1271455,
title = {Materials Data on KBS4(ClO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {KBS4(O3Cl)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six SClO3 tetrahedra. There are a spread of K–O bond distances ranging from 2.74–2.92 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SClO3 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid and a cornercorner with one BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.56 Å. The S–Cl bond length is 2.03 Å. In the second S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and a cornercorner with one BO4 tetrahedra. There is two shorter (1.44 Å) and one longer (1.56 Å) S–O bond length. The S–Cl bond length is 2.02 Å. In the third S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid and a cornercorner with one BO4 tetrahedra. There is two shorter (1.43 Å) and one longer (1.56 Å) S–O bond length. The S–Cl bond length is 2.05 Å. In the fourth S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and a cornercorner with one BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.55 Å. The S–Cl bond length is 2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom.},
doi = {10.17188/1271455},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}