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Title: Materials Data on Ca2La5Sb5O14 by Materials Project

Abstract

Ca2La5Sb5O14 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one Ca2La5Sb5O14 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ca–O bond lengths are 2.22 Å. In the second Ca2+ site, Ca2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.25 Å) and two longer (2.33 Å) Ca–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.23–2.36 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.71 Å. There are two inequivalent Sb+1.80+ sites. In the first Sb+1.80+ site, Sb+1.80+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.28 Å) and two longer (2.34 Å) Sb–O bond lengths. In the second Sb+1.80+ site, Sb+1.80+ is bonded in a distorted trigonal non-coplanar geometry tomore » three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three La3+ atoms to form distorted OCaLa3 tetrahedra that share corners with two equivalent OCaLa3 tetrahedra, corners with two equivalent OCaLaSb2 trigonal pyramids, an edgeedge with one OCaLa2Sb tetrahedra, and an edgeedge with one OCaLaSb2 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two Sb+1.80+ atoms. In the third O2- site, O2- is bonded to one Ca2+, one La3+, and two equivalent Sb+1.80+ atoms to form distorted OCaLaSb2 trigonal pyramids that share corners with two equivalent OCaLa3 tetrahedra, corners with two equivalent OCaLaSb2 trigonal pyramids, and an edgeedge with one OCaLa3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+, two equivalent La3+, and one Sb+1.80+ atom to form distorted OCaLa2Sb tetrahedra that share corners with two equivalent OCaLa2Sb tetrahedra and an edgeedge with one OCaLa3 tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two La3+ and one Sb+1.80+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1227578
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; Ca2La5Sb5O14; Ca-La-O-Sb
OSTI Identifier:
1678597
DOI:
https://doi.org/10.17188/1678597

Citation Formats

The Materials Project. Materials Data on Ca2La5Sb5O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678597.
The Materials Project. Materials Data on Ca2La5Sb5O14 by Materials Project. United States. doi:https://doi.org/10.17188/1678597
The Materials Project. 2020. "Materials Data on Ca2La5Sb5O14 by Materials Project". United States. doi:https://doi.org/10.17188/1678597. https://www.osti.gov/servlets/purl/1678597. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1678597,
title = {Materials Data on Ca2La5Sb5O14 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2La5Sb5O14 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one Ca2La5Sb5O14 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ca–O bond lengths are 2.22 Å. In the second Ca2+ site, Ca2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.25 Å) and two longer (2.33 Å) Ca–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.23–2.36 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.71 Å. There are two inequivalent Sb+1.80+ sites. In the first Sb+1.80+ site, Sb+1.80+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.28 Å) and two longer (2.34 Å) Sb–O bond lengths. In the second Sb+1.80+ site, Sb+1.80+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three La3+ atoms to form distorted OCaLa3 tetrahedra that share corners with two equivalent OCaLa3 tetrahedra, corners with two equivalent OCaLaSb2 trigonal pyramids, an edgeedge with one OCaLa2Sb tetrahedra, and an edgeedge with one OCaLaSb2 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two Sb+1.80+ atoms. In the third O2- site, O2- is bonded to one Ca2+, one La3+, and two equivalent Sb+1.80+ atoms to form distorted OCaLaSb2 trigonal pyramids that share corners with two equivalent OCaLa3 tetrahedra, corners with two equivalent OCaLaSb2 trigonal pyramids, and an edgeedge with one OCaLa3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+, two equivalent La3+, and one Sb+1.80+ atom to form distorted OCaLa2Sb tetrahedra that share corners with two equivalent OCaLa2Sb tetrahedra and an edgeedge with one OCaLa3 tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two La3+ and one Sb+1.80+ atom.},
doi = {10.17188/1678597},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}