U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3Sn2S3ClO12 by Materials Project
Abstract
K3Sn2S3O12Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.18 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.05 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.70–3.23 Å. There are one shorter (3.21 Å) and one longer (3.23 Å) K–Cl bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There are a spread of Sn–O bond distances ranging from 2.30–2.34 Å. The Sn–Cl bond length is 3.01 Å. In the second Sn2+ site, Sn2+ is bonded to four O2- and one Cl1- atom to form distorted SnClO4 square pyramids that share corners with two equivalent SO4 tetrahedra and an edgeedge with onemore »
- Publication Date:
- Other Number(s):
- mp-42091
- 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; Cl-K-O-S-Sn; K3Sn2S3ClO12; crystal structure
- OSTI Identifier:
- 1207964
- DOI:
- https://doi.org/10.17188/1207964
Citation Formats
Materials Data on K3Sn2S3ClO12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1207964.
Materials Data on K3Sn2S3ClO12 by Materials Project. United States. doi:https://doi.org/10.17188/1207964
2020.
"Materials Data on K3Sn2S3ClO12 by Materials Project". United States. doi:https://doi.org/10.17188/1207964. https://www.osti.gov/servlets/purl/1207964. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1207964,
title = {Materials Data on K3Sn2S3ClO12 by Materials Project},
abstractNote = {K3Sn2S3O12Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.18 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.05 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.70–3.23 Å. There are one shorter (3.21 Å) and one longer (3.23 Å) K–Cl bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There are a spread of Sn–O bond distances ranging from 2.30–2.34 Å. The Sn–Cl bond length is 3.01 Å. In the second Sn2+ site, Sn2+ is bonded to four O2- and one Cl1- atom to form distorted SnClO4 square pyramids that share corners with two equivalent SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.27–2.62 Å. The Sn–Cl bond length is 2.81 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent SnClO4 square pyramids. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share an edgeedge with one SnClO4 square pyramid. There are a spread of S–O bond distances ranging from 1.47–1.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sn2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sn2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sn2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sn2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. Cl1- is bonded in a distorted see-saw-like geometry to two equivalent K1+ and two Sn2+ atoms.},
doi = {10.17188/1207964},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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