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Title: Materials Data on Sr5La3Mn4(WO6)4 by Materials Project

Abstract

Sr5La3Mn4(WO6)4 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.14 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.11 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.80 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.17 Å. There are three inequivalent La3+ sites. In the first 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 2.41–2.78 Å. In the secondmore » 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 2.42–2.93 Å. In the third 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 2.40–2.78 Å. There are four inequivalent W+5.25+ sites. In the first W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of W–O bond distances ranging from 1.94–2.05 Å. In the second W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. In the third W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of W–O bond distances ranging from 1.98–2.05 Å. In the fourth W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of W–O bond distances ranging from 1.95–2.05 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Mn–O bond distances ranging from 2.13–2.25 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of Mn–O bond distances ranging from 2.15–2.25 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Mn–O bond distances ranging from 2.16–2.23 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 2.16–2.24 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one W+5.25+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W+5.25+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W+5.25+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W+5.25+, and one Mn2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W+5.25+, and one Mn2+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom.« less

Publication Date:
Other Number(s):
mp-694898
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; Sr5La3Mn4(WO6)4; La-Mn-O-Sr-W
OSTI Identifier:
1284713
DOI:
https://doi.org/10.17188/1284713

Citation Formats

The Materials Project. Materials Data on Sr5La3Mn4(WO6)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284713.
The Materials Project. Materials Data on Sr5La3Mn4(WO6)4 by Materials Project. United States. doi:https://doi.org/10.17188/1284713
The Materials Project. 2020. "Materials Data on Sr5La3Mn4(WO6)4 by Materials Project". United States. doi:https://doi.org/10.17188/1284713. https://www.osti.gov/servlets/purl/1284713. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1284713,
title = {Materials Data on Sr5La3Mn4(WO6)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr5La3Mn4(WO6)4 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.14 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.11 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.80 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.17 Å. There are three inequivalent La3+ sites. In the first 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 2.41–2.78 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 2.42–2.93 Å. In the third 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 2.40–2.78 Å. There are four inequivalent W+5.25+ sites. In the first W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of W–O bond distances ranging from 1.94–2.05 Å. In the second W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. In the third W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of W–O bond distances ranging from 1.98–2.05 Å. In the fourth W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of W–O bond distances ranging from 1.95–2.05 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Mn–O bond distances ranging from 2.13–2.25 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of Mn–O bond distances ranging from 2.15–2.25 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Mn–O bond distances ranging from 2.16–2.23 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 2.16–2.24 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one W+5.25+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W+5.25+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W+5.25+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W+5.25+, and one Mn2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W+5.25+, and one Mn2+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom.},
doi = {10.17188/1284713},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}