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Title: Materials Data on Ca3La2Sb3O14 by Materials Project

Abstract

Ca3La2Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.87 Å. In the second Ca site, Ca is bonded to eight O atoms to form CaO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.65 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.31 Å) and four longer (2.33 Å) Ca–O bond lengths. La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.34–2.83 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedramore » tilt angles range from 40–56°. There are a spread of Sb–O bond distances ranging from 1.96–2.04 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–57°. There are two shorter (1.97 Å) and four longer (2.04 Å) Sb–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ca and two equivalent Sb atoms. In the second O site, O is bonded to two Ca, one La, and one Sb atom to form a mixture of distorted corner and edge-sharing OCa2LaSb tetrahedra. In the third O site, O is bonded to two Ca and two equivalent La atoms to form OCa2La2 tetrahedra that share corners with ten OCa2LaSb tetrahedra and edges with three OCaLa2Sb tetrahedra. In the fourth O site, O is bonded to one Ca, two equivalent La, and one Sb atom to form distorted OCaLa2Sb tetrahedra that share corners with ten OCaLa2Sb tetrahedra and edges with three OCa2LaSb tetrahedra. In the fifth O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two Sb atoms.« less

Publication Date:
Other Number(s):
mp-1214026
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; Ca3La2Sb3O14; Ca-La-O-Sb
OSTI Identifier:
1665662
DOI:
https://doi.org/10.17188/1665662

Citation Formats

The Materials Project. Materials Data on Ca3La2Sb3O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1665662.
The Materials Project. Materials Data on Ca3La2Sb3O14 by Materials Project. United States. doi:https://doi.org/10.17188/1665662
The Materials Project. 2020. "Materials Data on Ca3La2Sb3O14 by Materials Project". United States. doi:https://doi.org/10.17188/1665662. https://www.osti.gov/servlets/purl/1665662. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1665662,
title = {Materials Data on Ca3La2Sb3O14 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3La2Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.87 Å. In the second Ca site, Ca is bonded to eight O atoms to form CaO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.65 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.31 Å) and four longer (2.33 Å) Ca–O bond lengths. La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.34–2.83 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Sb–O bond distances ranging from 1.96–2.04 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–57°. There are two shorter (1.97 Å) and four longer (2.04 Å) Sb–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ca and two equivalent Sb atoms. In the second O site, O is bonded to two Ca, one La, and one Sb atom to form a mixture of distorted corner and edge-sharing OCa2LaSb tetrahedra. In the third O site, O is bonded to two Ca and two equivalent La atoms to form OCa2La2 tetrahedra that share corners with ten OCa2LaSb tetrahedra and edges with three OCaLa2Sb tetrahedra. In the fourth O site, O is bonded to one Ca, two equivalent La, and one Sb atom to form distorted OCaLa2Sb tetrahedra that share corners with ten OCaLa2Sb tetrahedra and edges with three OCa2LaSb tetrahedra. In the fifth O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two Sb atoms.},
doi = {10.17188/1665662},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}