U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca(IO6)2 by Materials Project
Abstract
CaO8(O2I)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight CaO8 clusters and sixteen O2I clusters. In each CaO8 cluster, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In each O2I cluster, there are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bondmore »
- Publication Date:
- Other Number(s):
- mp-1182749
- 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(IO6)2; Ca-I-O; crystal structure
- OSTI Identifier:
- 1708328
- DOI:
- https://doi.org/10.17188/1708328
Citation Formats
Materials Data on Ca(IO6)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1708328.
Materials Data on Ca(IO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1708328
2019.
"Materials Data on Ca(IO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1708328. https://www.osti.gov/servlets/purl/1708328. Pub date:Thu Jan 10 23:00:00 EST 2019
@article{osti_1708328,
title = {Materials Data on Ca(IO6)2 by Materials Project},
abstractNote = {CaO8(O2I)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight CaO8 clusters and sixteen O2I clusters. In each CaO8 cluster, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In each O2I cluster, there are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.82 Å. I is bonded in a distorted water-like geometry to two O atoms.},
doi = {10.17188/1708328},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}