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Title: Materials Data on Sr2LaI7 by Materials Project

Abstract

Sr2LaI7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Sr–I bond distances ranging from 3.30–3.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.32–3.63 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.33–3.57 Å. In the fourth Sr2+ site, Sr2+ is bonded to six I1- atoms to form distorted SrI6 pentagonal pyramids that share corners with two LaI6 octahedra and a faceface with one LaI6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Sr–I bond distances ranging from 3.23–3.59 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six I1- atoms to form LaI6 octahedra that share a cornercorner with one SrI6 pentagonal pyramid and a faceface with one SrI6 pentagonal pyramid. There are a spread of La–I bondmore » distances ranging from 3.12–3.24 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form LaI6 octahedra that share a cornercorner with one SrI6 pentagonal pyramid. There are a spread of La–I bond distances ranging from 3.10–3.26 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to one Sr2+ and one La3+ atom. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to one Sr2+ and one La3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a bent 120 degrees geometry to one Sr2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the tenth I1- site, I1- is bonded in a T-shaped geometry to three Sr2+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the twelfth I1- site, I1- is bonded in a bent 120 degrees geometry to one Sr2+ and one La3+ atom. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom.« less

Publication Date:
Other Number(s):
mp-772032
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sr2LaI7; I-La-Sr
OSTI Identifier:
1301016
DOI:
10.17188/1301016

Citation Formats

The Materials Project. Materials Data on Sr2LaI7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301016.
The Materials Project. Materials Data on Sr2LaI7 by Materials Project. United States. doi:10.17188/1301016.
The Materials Project. 2020. "Materials Data on Sr2LaI7 by Materials Project". United States. doi:10.17188/1301016. https://www.osti.gov/servlets/purl/1301016. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1301016,
title = {Materials Data on Sr2LaI7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2LaI7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Sr–I bond distances ranging from 3.30–3.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.32–3.63 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.33–3.57 Å. In the fourth Sr2+ site, Sr2+ is bonded to six I1- atoms to form distorted SrI6 pentagonal pyramids that share corners with two LaI6 octahedra and a faceface with one LaI6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Sr–I bond distances ranging from 3.23–3.59 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six I1- atoms to form LaI6 octahedra that share a cornercorner with one SrI6 pentagonal pyramid and a faceface with one SrI6 pentagonal pyramid. There are a spread of La–I bond distances ranging from 3.12–3.24 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form LaI6 octahedra that share a cornercorner with one SrI6 pentagonal pyramid. There are a spread of La–I bond distances ranging from 3.10–3.26 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to one Sr2+ and one La3+ atom. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to one Sr2+ and one La3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a bent 120 degrees geometry to one Sr2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the tenth I1- site, I1- is bonded in a T-shaped geometry to three Sr2+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the twelfth I1- site, I1- is bonded in a bent 120 degrees geometry to one Sr2+ and one La3+ atom. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom.},
doi = {10.17188/1301016},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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