U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr3Se3(ClO4)2 by Materials Project
Abstract
Sr3(SeO3)(Se2O5)Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.95 Å. There are one shorter (3.15 Å) and one longer (3.33 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.60 Å. There are one shorter (3.04 Å) and two longer (3.12 Å) Sr–Cl bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.59–2.98 Å. The Sr–Cl bond length is 3.12 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-554805
- 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; Sr3Se3(ClO4)2; Cl-O-Se-Sr
- OSTI Identifier:
- 1268119
- DOI:
- https://doi.org/10.17188/1268119
Citation Formats
The Materials Project. Materials Data on Sr3Se3(ClO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268119.
The Materials Project. Materials Data on Sr3Se3(ClO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1268119
The Materials Project. 2020.
"Materials Data on Sr3Se3(ClO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1268119. https://www.osti.gov/servlets/purl/1268119. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1268119,
title = {Materials Data on Sr3Se3(ClO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3(SeO3)(Se2O5)Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.95 Å. There are one shorter (3.15 Å) and one longer (3.33 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.60 Å. There are one shorter (3.04 Å) and two longer (3.12 Å) Sr–Cl bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.59–2.98 Å. The Sr–Cl bond length is 3.12 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.88 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.87 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Se4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing OSr3Se tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two Se4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ atoms.},
doi = {10.17188/1268119},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}