U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K4Sr(SiO3)3 by Materials Project
Abstract
K4SrSi3O9 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent SrO6 octahedra. All K–O bond lengths are 2.75 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.90 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six equivalent SiO4 tetrahedra and faces with two SrO6 octahedra. There are three shorter (2.78 Å) and three longer (2.87 Å) K–O bond lengths. In the fourth 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 2.69–3.33 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.97 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2-more »
- Publication Date:
- Other Number(s):
- mp-1203391
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; K-O-Si-Sr; K4Sr(SiO3)3; crystal structure
- OSTI Identifier:
- 1712020
- DOI:
- https://doi.org/10.17188/1712020
Citation Formats
Materials Data on K4Sr(SiO3)3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1712020.
Materials Data on K4Sr(SiO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1712020
2019.
"Materials Data on K4Sr(SiO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1712020. https://www.osti.gov/servlets/purl/1712020. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1712020,
title = {Materials Data on K4Sr(SiO3)3 by Materials Project},
abstractNote = {K4SrSi3O9 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent SrO6 octahedra. All K–O bond lengths are 2.75 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.90 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six equivalent SiO4 tetrahedra and faces with two SrO6 octahedra. There are three shorter (2.78 Å) and three longer (2.87 Å) K–O bond lengths. In the fourth 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 2.69–3.33 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.97 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six SiO4 tetrahedra and faces with two KO6 octahedra. There are three shorter (2.55 Å) and three longer (2.57 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one KO6 octahedra. There are three shorter (2.51 Å) and three longer (2.53 Å) Sr–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with two SrO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two SrO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–58°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Sr2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Sr2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Sr2+, and one Si4+ atom.},
doi = {10.17188/1712020},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}