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Title: Materials Data on CsLa6FeI10 by Materials Project

Abstract

CsLa6FeI10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six I atoms. There are a spread of Cs–I bond distances ranging from 3.99–4.39 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six I atoms. There are a spread of Cs–I bond distances ranging from 4.00–4.39 Å. There are eight inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to one Fe and five I atoms. The La–Fe bond length is 2.61 Å. There are a spread of La–I bond distances ranging from 3.29–3.74 Å. In the second La site, La is bonded in a 6-coordinate geometry to one Fe and five I atoms. The La–Fe bond length is 2.61 Å. There are a spread of La–I bond distances ranging from 3.29–3.74 Å. In the third La site, La is bonded to one Fe and five I atoms to form a mixture of distorted corner and edge-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. The La–Fe bond length is 2.66 Å. There are amore » spread of La–I bond distances ranging from 3.28–3.61 Å. In the fourth La site, La is bonded to one Fe and five I atoms to form a mixture of distorted corner and edge-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. The La–Fe bond length is 2.66 Å. There are a spread of La–I bond distances ranging from 3.28–3.61 Å. In the fifth La site, La is bonded to one Fe and five I atoms to form a mixture of corner and edge-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The La–Fe bond length is 2.88 Å. There are a spread of La–I bond distances ranging from 3.23–3.51 Å. In the sixth La site, La is bonded to one Fe and five I atoms to form a mixture of corner and edge-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The La–Fe bond length is 2.88 Å. There are a spread of La–I bond distances ranging from 3.23–3.50 Å. In the seventh La site, La is bonded to one Fe and five I atoms to form a mixture of corner and edge-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The La–Fe bond length is 2.87 Å. There are a spread of La–I bond distances ranging from 3.22–3.53 Å. In the eighth La site, La is bonded to one Fe and five I atoms to form a mixture of corner and edge-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The La–Fe bond length is 2.87 Å. There are a spread of La–I bond distances ranging from 3.22–3.53 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six La atoms to form FeLa6 octahedra that share an edgeedge with one ICsLa3 tetrahedra. In the second Fe site, Fe is bonded to six La atoms to form FeLa6 octahedra that share a cornercorner with one ICsLa3 tetrahedra. There are twelve inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to one Cs and three La atoms. In the second I site, I is bonded in a 4-coordinate geometry to one Cs and three La atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four La atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four La atoms. In the fifth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three La atoms. In the sixth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three La atoms. In the seventh I site, I is bonded to one Cs and three La atoms to form distorted ICsLa3 tetrahedra that share a cornercorner with one FeLa6 octahedra and an edgeedge with one FeLa6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the eighth I site, I is bonded in a 4-coordinate geometry to one Cs and three La atoms. In the ninth I site, I is bonded in a 3-coordinate geometry to three La atoms. In the tenth I site, I is bonded in a 3-coordinate geometry to three La atoms. In the eleventh I site, I is bonded in a 3-coordinate geometry to one Cs and two La atoms. In the twelfth I site, I is bonded in a 3-coordinate geometry to one Cs and two La atoms.« less

Publication Date:
Other Number(s):
mp-1213677
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; CsLa6FeI10; Cs-Fe-I-La
OSTI Identifier:
1729469
DOI:
https://doi.org/10.17188/1729469

Citation Formats

The Materials Project. Materials Data on CsLa6FeI10 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729469.
The Materials Project. Materials Data on CsLa6FeI10 by Materials Project. United States. doi:https://doi.org/10.17188/1729469
The Materials Project. 2019. "Materials Data on CsLa6FeI10 by Materials Project". United States. doi:https://doi.org/10.17188/1729469. https://www.osti.gov/servlets/purl/1729469. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1729469,
title = {Materials Data on CsLa6FeI10 by Materials Project},
author = {The Materials Project},
abstractNote = {CsLa6FeI10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six I atoms. There are a spread of Cs–I bond distances ranging from 3.99–4.39 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six I atoms. There are a spread of Cs–I bond distances ranging from 4.00–4.39 Å. There are eight inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to one Fe and five I atoms. The La–Fe bond length is 2.61 Å. There are a spread of La–I bond distances ranging from 3.29–3.74 Å. In the second La site, La is bonded in a 6-coordinate geometry to one Fe and five I atoms. The La–Fe bond length is 2.61 Å. There are a spread of La–I bond distances ranging from 3.29–3.74 Å. In the third La site, La is bonded to one Fe and five I atoms to form a mixture of distorted corner and edge-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. The La–Fe bond length is 2.66 Å. There are a spread of La–I bond distances ranging from 3.28–3.61 Å. In the fourth La site, La is bonded to one Fe and five I atoms to form a mixture of distorted corner and edge-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. The La–Fe bond length is 2.66 Å. There are a spread of La–I bond distances ranging from 3.28–3.61 Å. In the fifth La site, La is bonded to one Fe and five I atoms to form a mixture of corner and edge-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The La–Fe bond length is 2.88 Å. There are a spread of La–I bond distances ranging from 3.23–3.51 Å. In the sixth La site, La is bonded to one Fe and five I atoms to form a mixture of corner and edge-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The La–Fe bond length is 2.88 Å. There are a spread of La–I bond distances ranging from 3.23–3.50 Å. In the seventh La site, La is bonded to one Fe and five I atoms to form a mixture of corner and edge-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The La–Fe bond length is 2.87 Å. There are a spread of La–I bond distances ranging from 3.22–3.53 Å. In the eighth La site, La is bonded to one Fe and five I atoms to form a mixture of corner and edge-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The La–Fe bond length is 2.87 Å. There are a spread of La–I bond distances ranging from 3.22–3.53 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six La atoms to form FeLa6 octahedra that share an edgeedge with one ICsLa3 tetrahedra. In the second Fe site, Fe is bonded to six La atoms to form FeLa6 octahedra that share a cornercorner with one ICsLa3 tetrahedra. There are twelve inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to one Cs and three La atoms. In the second I site, I is bonded in a 4-coordinate geometry to one Cs and three La atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four La atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four La atoms. In the fifth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three La atoms. In the sixth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three La atoms. In the seventh I site, I is bonded to one Cs and three La atoms to form distorted ICsLa3 tetrahedra that share a cornercorner with one FeLa6 octahedra and an edgeedge with one FeLa6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the eighth I site, I is bonded in a 4-coordinate geometry to one Cs and three La atoms. In the ninth I site, I is bonded in a 3-coordinate geometry to three La atoms. In the tenth I site, I is bonded in a 3-coordinate geometry to three La atoms. In the eleventh I site, I is bonded in a 3-coordinate geometry to one Cs and two La atoms. In the twelfth I site, I is bonded in a 3-coordinate geometry to one Cs and two La atoms.},
doi = {10.17188/1729469},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}