U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3Bi2(AsO4)3 by Materials Project
Abstract
K3Bi2(AsO4)3 crystallizes in the monoclinic C2/c 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 2.77–3.08 Å. In the second 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 2.73–3.08 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with six AsO4 tetrahedra, and edges with two equivalent KO6 octahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of K–O bond distances ranging from 2.70–2.86 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one KO6 octahedra, corners with six AsO4 tetrahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of Bi–O bond distances ranging from 2.27–2.58 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to formmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-561369
- 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; K3Bi2(AsO4)3; As-Bi-K-O
- OSTI Identifier:
- 1272029
- DOI:
- https://doi.org/10.17188/1272029
Citation Formats
The Materials Project. Materials Data on K3Bi2(AsO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1272029.
The Materials Project. Materials Data on K3Bi2(AsO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1272029
The Materials Project. 2020.
"Materials Data on K3Bi2(AsO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1272029. https://www.osti.gov/servlets/purl/1272029. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1272029,
title = {Materials Data on K3Bi2(AsO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Bi2(AsO4)3 crystallizes in the monoclinic C2/c 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 2.77–3.08 Å. In the second 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 2.73–3.08 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with six AsO4 tetrahedra, and edges with two equivalent KO6 octahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of K–O bond distances ranging from 2.70–2.86 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one KO6 octahedra, corners with six AsO4 tetrahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of Bi–O bond distances ranging from 2.27–2.58 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 two equivalent KO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–66°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There is two shorter (1.71 Å) and two longer (1.75 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Bi3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Bi3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Bi3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Bi3+, and one As5+ atom.},
doi = {10.17188/1272029},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}