U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2TeO5 by Materials Project
Abstract
Ca2TeO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.94 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.95 Å. Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Te–O bond distances ranging from 1.87–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Ca2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ca2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ca2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Te6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinatemore »
- Publication Date:
- Other Number(s):
- mvc-4727
- 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; Ca-O-Te; Ca2TeO5; crystal structure
- OSTI Identifier:
- 1321122
- DOI:
- https://doi.org/10.17188/1321122
Citation Formats
Materials Data on Ca2TeO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1321122.
Materials Data on Ca2TeO5 by Materials Project. United States. doi:https://doi.org/10.17188/1321122
2020.
"Materials Data on Ca2TeO5 by Materials Project". United States. doi:https://doi.org/10.17188/1321122. https://www.osti.gov/servlets/purl/1321122. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1321122,
title = {Materials Data on Ca2TeO5 by Materials Project},
abstractNote = {Ca2TeO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.94 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.95 Å. Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Te–O bond distances ranging from 1.87–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Ca2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ca2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ca2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Te6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Te6+ atoms.},
doi = {10.17188/1321122},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}