U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3Yb(SO4)3 by Materials Project
Abstract
K3Yb(SO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first 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 2.73–3.46 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.16 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.40 Å. Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.26–2.49 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent YbO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.63 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.50 Å)more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-662565
- 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; K3Yb(SO4)3; K-O-S-Yb
- OSTI Identifier:
- 1281416
- DOI:
- https://doi.org/10.17188/1281416
Citation Formats
The Materials Project. Materials Data on K3Yb(SO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281416.
The Materials Project. Materials Data on K3Yb(SO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1281416
The Materials Project. 2020.
"Materials Data on K3Yb(SO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1281416. https://www.osti.gov/servlets/purl/1281416. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281416,
title = {Materials Data on K3Yb(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Yb(SO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first 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 2.73–3.46 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.16 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.40 Å. Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.26–2.49 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent YbO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.63 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.50 Å) and one longer (1.52 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent YbO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Yb3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Yb3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Yb3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Yb3+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Yb3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Yb3+, and one O2- atom. The O–O bond length is 1.46 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one S6+, and one O2- atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Yb3+, and one S6+ atom.},
doi = {10.17188/1281416},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}