U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaZr4O9 by Materials Project
Abstract
CaZr4O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted edge-sharing CaO6 octahedra. There are two shorter (2.29 Å) and four longer (2.34 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.17 Å) and two longer (2.31 Å) Ca–O bond lengths. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.28 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.35 Å. In the third Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.43 Å. In the fourth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.53more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-675372
- 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; CaZr4O9; Ca-O-Zr
- OSTI Identifier:
- 1282679
- DOI:
- https://doi.org/10.17188/1282679
Citation Formats
The Materials Project. Materials Data on CaZr4O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1282679.
The Materials Project. Materials Data on CaZr4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1282679
The Materials Project. 2020.
"Materials Data on CaZr4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1282679. https://www.osti.gov/servlets/purl/1282679. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1282679,
title = {Materials Data on CaZr4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {CaZr4O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted edge-sharing CaO6 octahedra. There are two shorter (2.29 Å) and four longer (2.34 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.17 Å) and two longer (2.31 Å) Ca–O bond lengths. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.28 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.35 Å. In the third Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.43 Å. In the fourth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.53 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Zr4+ atoms to form distorted OCaZr3 tetrahedra that share corners with six OCaZr3 tetrahedra and edges with four OZr4 tetrahedra. In the second O2- site, O2- is bonded to three Ca2+ and one Zr4+ atom to form a mixture of corner and edge-sharing OCa3Zr tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with four OCa3Zr tetrahedra and edges with four OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with four OCaZr3 tetrahedra and edges with four OZr4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Zr4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.},
doi = {10.17188/1282679},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}