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Title: Materials Data on NaSn2Cl5 by Materials Project

Abstract

NaSn2Cl5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent SnCl5 square pyramids and edges with two equivalent NaCl6 octahedra. There are a spread of Na–Cl bond distances ranging from 2.85–2.90 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five Cl1- atoms to form SnCl5 square pyramids that share corners with four equivalent NaCl6 octahedra and an edgeedge with one SnCl5 square pyramid. The corner-sharing octahedra tilt angles range from 54–78°. There are a spread of Sn–Cl bond distances ranging from 2.57–3.06 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (2.60 Å) and two longer (2.62 Å) Sn–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Sn2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry tomore » one Na1+ and two Sn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Sn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28947
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; NaSn2Cl5; Cl-Na-Sn
OSTI Identifier:
1203013
DOI:
https://doi.org/10.17188/1203013

Citation Formats

The Materials Project. Materials Data on NaSn2Cl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203013.
The Materials Project. Materials Data on NaSn2Cl5 by Materials Project. United States. doi:https://doi.org/10.17188/1203013
The Materials Project. 2020. "Materials Data on NaSn2Cl5 by Materials Project". United States. doi:https://doi.org/10.17188/1203013. https://www.osti.gov/servlets/purl/1203013. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1203013,
title = {Materials Data on NaSn2Cl5 by Materials Project},
author = {The Materials Project},
abstractNote = {NaSn2Cl5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent SnCl5 square pyramids and edges with two equivalent NaCl6 octahedra. There are a spread of Na–Cl bond distances ranging from 2.85–2.90 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five Cl1- atoms to form SnCl5 square pyramids that share corners with four equivalent NaCl6 octahedra and an edgeedge with one SnCl5 square pyramid. The corner-sharing octahedra tilt angles range from 54–78°. There are a spread of Sn–Cl bond distances ranging from 2.57–3.06 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (2.60 Å) and two longer (2.62 Å) Sn–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Sn2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Sn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Sn2+ atom.},
doi = {10.17188/1203013},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}