U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2CaAs2O7 by Materials Project
Abstract
K2CaAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.23 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.34 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.43 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of As–O bond distances ranging from 1.70–1.83 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–51°.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-557367
- 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; K2CaAs2O7; As-Ca-K-O
- OSTI Identifier:
- 1269805
- DOI:
- https://doi.org/10.17188/1269805
Citation Formats
The Materials Project. Materials Data on K2CaAs2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269805.
The Materials Project. Materials Data on K2CaAs2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1269805
The Materials Project. 2020.
"Materials Data on K2CaAs2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1269805. https://www.osti.gov/servlets/purl/1269805. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269805,
title = {Materials Data on K2CaAs2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {K2CaAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.23 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.34 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.43 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of As–O bond distances ranging from 1.70–1.83 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are a spread of As–O bond distances ranging from 1.69–1.83 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ca2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Ca2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Ca2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two As5+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Ca2+, and one As5+ atom.},
doi = {10.17188/1269805},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}