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Title: Materials Data on BaLa7Mg5Nb3O24 by Materials Project

Abstract

BaMg5La7Nb3O24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.22 Å. There are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Mg–O bond distances ranging from 2.06–2.11 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra thatmore » share a cornercorner with one MgO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Mg–O bond distances ranging from 2.06–2.20 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. There are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.98 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.90 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.87 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.84 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.95 Å. In the sixth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.13 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Nb–O bond distances ranging from 1.95–2.09 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 16–33°. There are a spread of Nb–O bond distances ranging from 2.00–2.05 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, three La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Mg2+, one La3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Ba2+, one Mg2+, one La3+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and three La3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mg2+, one La3+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three La3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three La3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and three La3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and three La3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three La3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Nb5+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1284805
Report Number(s):
mp-695250
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; BaLa7Mg5Nb3O24; Ba-La-Mg-Nb-O

Citation Formats

The Materials Project. Materials Data on BaLa7Mg5Nb3O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284805.
The Materials Project. Materials Data on BaLa7Mg5Nb3O24 by Materials Project. United States. https://doi.org/10.17188/1284805
The Materials Project. 2020. "Materials Data on BaLa7Mg5Nb3O24 by Materials Project". United States. https://doi.org/10.17188/1284805. https://www.osti.gov/servlets/purl/1284805.
@article{osti_1284805,
title = {Materials Data on BaLa7Mg5Nb3O24 by Materials Project},
author = {The Materials Project},
abstractNote = {BaMg5La7Nb3O24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.22 Å. There are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Mg–O bond distances ranging from 2.06–2.11 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Mg–O bond distances ranging from 2.06–2.20 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. There are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.98 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.90 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.87 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.84 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.95 Å. In the sixth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.13 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Nb–O bond distances ranging from 1.95–2.09 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 16–33°. There are a spread of Nb–O bond distances ranging from 2.00–2.05 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, three La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Mg2+, one La3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Ba2+, one Mg2+, one La3+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and three La3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mg2+, one La3+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three La3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three La3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and three La3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and three La3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three La3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Nb5+ atom.},
doi = {10.17188/1284805},
url = {https://www.osti.gov/biblio/1284805}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}