Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on Sr5La2Mn8(O3F)6 by Materials Project

Abstract

Sr5La2Mn8(O3F)6 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 12-coordinate geometry to ten O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.15 Å. There are one shorter (2.66 Å) and one longer (2.72 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.86 Å. There are a spread of Sr–F bond distances ranging from 2.58–2.92 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.95 Å. There are a spread of Sr–F bond distances ranging from 2.60–2.99 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to seven O2- and four F1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.05 Å. There are a spread of Sr–F bond distances ranging from 2.64–3.04 Å. In the fifthmore » Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.15 Å. There are one shorter (2.59 Å) and one longer (2.61 Å) Sr–F bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 11-coordinate geometry to eight O2- and three F1- atoms. There are a spread of La–O bond distances ranging from 2.46–2.89 Å. There are a spread of La–F bond distances ranging from 2.58–2.99 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to six O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.47–2.79 Å. There are one shorter (2.56 Å) and one longer (2.79 Å) La–F bond lengths. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Mn–O bond distances ranging from 1.87–2.06 Å. There are one shorter (2.00 Å) and one longer (2.05 Å) Mn–F bond lengths. In the second Mn+3.25+ site, Mn+3.25+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Mn–O bond distances ranging from 1.87–2.05 Å. There are one shorter (2.01 Å) and one longer (2.05 Å) Mn–F bond lengths. In the third Mn+3.25+ site, Mn+3.25+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. The Mn–F bond length is 2.10 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Mn–O bond distances ranging from 1.87–2.07 Å. There are one shorter (2.01 Å) and one longer (2.04 Å) Mn–F bond lengths. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of Mn–O bond distances ranging from 1.92–2.03 Å. The Mn–F bond length is 2.11 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–24°. There are a spread of Mn–O bond distances ranging from 1.87–2.06 Å. There are one shorter (2.00 Å) and one longer (2.04 Å) Mn–F bond lengths. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. The Mn–F bond length is 2.11 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–23°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. The Mn–F bond length is 2.11 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+3.25+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Mn+3.25+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Sr2+ and two Mn+3.25+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-743681
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; Sr5La2Mn8(O3F)6; F-La-Mn-O-Sr
OSTI Identifier:
1288054
DOI:
https://doi.org/10.17188/1288054

Citation Formats

The Materials Project. Materials Data on Sr5La2Mn8(O3F)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288054.
Copy to clipboard
The Materials Project. Materials Data on Sr5La2Mn8(O3F)6 by Materials Project. United States. doi:https://doi.org/10.17188/1288054
Copy to clipboard
The Materials Project. 2020. "Materials Data on Sr5La2Mn8(O3F)6 by Materials Project". United States. doi:https://doi.org/10.17188/1288054. https://www.osti.gov/servlets/purl/1288054. Pub date:Mon Aug 03 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1288054,
title = {Materials Data on Sr5La2Mn8(O3F)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr5La2Mn8(O3F)6 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 12-coordinate geometry to ten O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.15 Å. There are one shorter (2.66 Å) and one longer (2.72 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.86 Å. There are a spread of Sr–F bond distances ranging from 2.58–2.92 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.95 Å. There are a spread of Sr–F bond distances ranging from 2.60–2.99 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to seven O2- and four F1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.05 Å. There are a spread of Sr–F bond distances ranging from 2.64–3.04 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.15 Å. There are one shorter (2.59 Å) and one longer (2.61 Å) Sr–F bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 11-coordinate geometry to eight O2- and three F1- atoms. There are a spread of La–O bond distances ranging from 2.46–2.89 Å. There are a spread of La–F bond distances ranging from 2.58–2.99 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to six O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.47–2.79 Å. There are one shorter (2.56 Å) and one longer (2.79 Å) La–F bond lengths. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Mn–O bond distances ranging from 1.87–2.06 Å. There are one shorter (2.00 Å) and one longer (2.05 Å) Mn–F bond lengths. In the second Mn+3.25+ site, Mn+3.25+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Mn–O bond distances ranging from 1.87–2.05 Å. There are one shorter (2.01 Å) and one longer (2.05 Å) Mn–F bond lengths. In the third Mn+3.25+ site, Mn+3.25+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. The Mn–F bond length is 2.10 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Mn–O bond distances ranging from 1.87–2.07 Å. There are one shorter (2.01 Å) and one longer (2.04 Å) Mn–F bond lengths. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of Mn–O bond distances ranging from 1.92–2.03 Å. The Mn–F bond length is 2.11 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to four O2- and two F1- atoms to form corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–24°. There are a spread of Mn–O bond distances ranging from 1.87–2.06 Å. There are one shorter (2.00 Å) and one longer (2.04 Å) Mn–F bond lengths. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. The Mn–F bond length is 2.11 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- and one F1- atom to form corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 12–23°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. The Mn–F bond length is 2.11 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+3.25+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Mn+3.25+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Sr2+ and two Mn+3.25+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Mn+3.25+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.25+ atoms.},
doi = {10.17188/1288054},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1288054
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: