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Title: Materials Data on Sr5La3Mn8(O2F)8 by Materials Project

Abstract

Sr5La3Mn8(O2F)8 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 six O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.02 Å. There are a spread of Sr–F bond distances ranging from 2.67–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.49–3.01 Å. The Sr–F bond length is 2.69 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.11 Å. There are a spread of Sr–F bond distances ranging from 2.52–3.02 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to seven O2- and four F1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.08 Å. There are a spread of Sr–F bond distances ranging from 2.47–3.13 Å. In the fifth Sr2+ site, Sr2+ is bonded in amore » 3-coordinate geometry to one O2- and four F1- atoms. The Sr–O bond length is 2.46 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.98 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.41–2.53 Å. The La–F bond length is 2.54 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. There are one shorter (2.68 Å) and one longer (2.79 Å) La–F bond lengths. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.37–2.86 Å. There are one shorter (2.65 Å) and one longer (2.70 Å) La–F bond lengths. There are eight inequivalent Mn+2.62+ sites. In the first Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 13–30°. There are a spread of Mn–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Mn–F bond lengths. In the second Mn+2.62+ site, Mn+2.62+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–32°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. The Mn–F bond length is 2.29 Å. In the third Mn+2.62+ site, Mn+2.62+ is bonded to three O2- and three F1- atoms to form corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Mn–O bond distances ranging from 2.01–2.06 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.19 Å. In the fourth Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 18–35°. There are a spread of Mn–O bond distances ranging from 2.04–2.09 Å. There are one shorter (2.11 Å) and one longer (2.16 Å) Mn–F bond lengths. In the fifth Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 13–26°. There are a spread of Mn–O bond distances ranging from 1.99–2.08 Å. There are one shorter (2.10 Å) and one longer (2.12 Å) Mn–F bond lengths. In the sixth Mn+2.62+ site, Mn+2.62+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–35°. There are a spread of Mn–O bond distances ranging from 1.98–2.17 Å. The Mn–F bond length is 2.13 Å. In the seventh Mn+2.62+ site, Mn+2.62+ is bonded to three O2- and three F1- atoms to form corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. There are a spread of Mn–F bond distances ranging from 2.13–2.16 Å. In the eighth Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Mn–O bond distances ranging from 2.03–2.10 Å. Both Mn–F bond lengths are 2.12 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+2.62+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+2.62+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and two Mn+2.62+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+2.62+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two La3+, and two Mn+2.62+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Mn+2.62+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+2.62+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+2.62+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+2.62+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-694947
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; Sr5La3Mn8(O2F)8; F-La-Mn-O-Sr
OSTI Identifier:
1284738
DOI:
10.17188/1284738

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sr5La3Mn8(O2F)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284738.
Persson, Kristin, & Project, Materials. Materials Data on Sr5La3Mn8(O2F)8 by Materials Project. United States. doi:10.17188/1284738.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sr5La3Mn8(O2F)8 by Materials Project". United States. doi:10.17188/1284738. https://www.osti.gov/servlets/purl/1284738. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1284738,
title = {Materials Data on Sr5La3Mn8(O2F)8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sr5La3Mn8(O2F)8 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 six O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.02 Å. There are a spread of Sr–F bond distances ranging from 2.67–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.49–3.01 Å. The Sr–F bond length is 2.69 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.11 Å. There are a spread of Sr–F bond distances ranging from 2.52–3.02 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to seven O2- and four F1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.08 Å. There are a spread of Sr–F bond distances ranging from 2.47–3.13 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one O2- and four F1- atoms. The Sr–O bond length is 2.46 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.98 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.41–2.53 Å. The La–F bond length is 2.54 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. There are one shorter (2.68 Å) and one longer (2.79 Å) La–F bond lengths. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.37–2.86 Å. There are one shorter (2.65 Å) and one longer (2.70 Å) La–F bond lengths. There are eight inequivalent Mn+2.62+ sites. In the first Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 13–30°. There are a spread of Mn–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Mn–F bond lengths. In the second Mn+2.62+ site, Mn+2.62+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–32°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. The Mn–F bond length is 2.29 Å. In the third Mn+2.62+ site, Mn+2.62+ is bonded to three O2- and three F1- atoms to form corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Mn–O bond distances ranging from 2.01–2.06 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.19 Å. In the fourth Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 18–35°. There are a spread of Mn–O bond distances ranging from 2.04–2.09 Å. There are one shorter (2.11 Å) and one longer (2.16 Å) Mn–F bond lengths. In the fifth Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 13–26°. There are a spread of Mn–O bond distances ranging from 1.99–2.08 Å. There are one shorter (2.10 Å) and one longer (2.12 Å) Mn–F bond lengths. In the sixth Mn+2.62+ site, Mn+2.62+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–35°. There are a spread of Mn–O bond distances ranging from 1.98–2.17 Å. The Mn–F bond length is 2.13 Å. In the seventh Mn+2.62+ site, Mn+2.62+ is bonded to three O2- and three F1- atoms to form corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. There are a spread of Mn–F bond distances ranging from 2.13–2.16 Å. In the eighth Mn+2.62+ site, Mn+2.62+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Mn–O bond distances ranging from 2.03–2.10 Å. Both Mn–F bond lengths are 2.12 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+2.62+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+2.62+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and two Mn+2.62+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+2.62+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two La3+, and two Mn+2.62+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Mn+2.62+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+2.62+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+2.62+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+2.62+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+2.62+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+2.62+ atoms.},
doi = {10.17188/1284738},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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