U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2Cd2(SO4)3 by Materials Project
Abstract
K2Cd2(SO4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.30 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.15 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.36 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.40 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 four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 18–53°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-6724
- 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; K2Cd2(SO4)3; Cd-K-O-S
- OSTI Identifier:
- 1281881
- DOI:
- https://doi.org/10.17188/1281881
Citation Formats
The Materials Project. Materials Data on K2Cd2(SO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281881.
The Materials Project. Materials Data on K2Cd2(SO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1281881
The Materials Project. 2020.
"Materials Data on K2Cd2(SO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1281881. https://www.osti.gov/servlets/purl/1281881. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1281881,
title = {Materials Data on K2Cd2(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Cd2(SO4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.30 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.15 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.36 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.40 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 four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 18–53°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 26–54°. There is three shorter (1.49 Å) and one longer (1.50 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 four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cd2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cd2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cd2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cd2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cd2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cd2+, and one S6+ atom.},
doi = {10.17188/1281881},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}