U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cd2Bi6O11 by Materials Project
Abstract
Cd2Bi6O11 is Chalcostibite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with four equivalent BiO6 octahedra and corners with eight CdO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–86°. There are a spread of Cd–O bond distances ranging from 2.21–2.27 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form corner-sharing CdO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.26 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.78 Å. In the second Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.79 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–3.04 Å. In the fourth Bi3+ site, Bi3+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-675654
- 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; Cd2Bi6O11; Bi-Cd-O
- OSTI Identifier:
- 1282791
- DOI:
- https://doi.org/10.17188/1282791
Citation Formats
The Materials Project. Materials Data on Cd2Bi6O11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1282791.
The Materials Project. Materials Data on Cd2Bi6O11 by Materials Project. United States. doi:https://doi.org/10.17188/1282791
The Materials Project. 2020.
"Materials Data on Cd2Bi6O11 by Materials Project". United States. doi:https://doi.org/10.17188/1282791. https://www.osti.gov/servlets/purl/1282791. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1282791,
title = {Materials Data on Cd2Bi6O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Cd2Bi6O11 is Chalcostibite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with four equivalent BiO6 octahedra and corners with eight CdO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–86°. There are a spread of Cd–O bond distances ranging from 2.21–2.27 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form corner-sharing CdO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.26 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.78 Å. In the second Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.79 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–3.04 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.00 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent CdO4 tetrahedra, and edges with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Bi–O bond distances ranging from 2.18–2.50 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.66 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Bi3+ atoms. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms. In the tenth O2- site, O2- is bonded to four Cd2+ atoms to form corner-sharing OCd4 tetrahedra. In the eleventh O2- site, O2- is bonded to two equivalent Cd2+ and two equivalent Bi3+ atoms to form distorted corner-sharing OCd2Bi2 tetrahedra.},
doi = {10.17188/1282791},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}