U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr2CuSe2(ClO3)2 by Materials Project
Abstract
Sr2CuSe2(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.24 Å. There are a spread of Sr–Cl bond distances ranging from 3.04–3.27 Å. Cu2+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. Both Cu–Cl bond lengths are 2.77 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.76 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Se4+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and one Cu2+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1193439
- 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; Sr2CuSe2(ClO3)2; Cl-Cu-O-Se-Sr
- OSTI Identifier:
- 1655990
- DOI:
- https://doi.org/10.17188/1655990
Citation Formats
The Materials Project. Materials Data on Sr2CuSe2(ClO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1655990.
The Materials Project. Materials Data on Sr2CuSe2(ClO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1655990
The Materials Project. 2020.
"Materials Data on Sr2CuSe2(ClO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1655990. https://www.osti.gov/servlets/purl/1655990. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1655990,
title = {Materials Data on Sr2CuSe2(ClO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2CuSe2(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.24 Å. There are a spread of Sr–Cl bond distances ranging from 3.04–3.27 Å. Cu2+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. Both Cu–Cl bond lengths are 2.77 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.76 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Se4+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and one Cu2+ atom.},
doi = {10.17188/1655990},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}