U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KAgCl3 by Materials Project
Abstract
KAgCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with eight equivalent AgCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.55–3.69 Å. Ag2+ is bonded to six Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ag–Cl bond lengths are 2.57 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to formmore »
- Publication Date:
- Other Number(s):
- mp-998554
- 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; Ag-Cl-K; KAgCl3; crystal structure
- OSTI Identifier:
- 1317348
- DOI:
- https://doi.org/10.17188/1317348
Citation Formats
Materials Data on KAgCl3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317348.
Materials Data on KAgCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1317348
2020.
"Materials Data on KAgCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1317348. https://www.osti.gov/servlets/purl/1317348. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1317348,
title = {Materials Data on KAgCl3 by Materials Project},
abstractNote = {KAgCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with eight equivalent AgCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.55–3.69 Å. Ag2+ is bonded to six Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ag–Cl bond lengths are 2.57 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.},
doi = {10.17188/1317348},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}