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Title: Materials Data on Sr3PrMn4O12 by Materials Project

Abstract

Sr3PrMn4O12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.06 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–2.95 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–2.97 Å. Pr3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.65 Å. Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra thatmore » share corners with six equivalent MnO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Pr3+, and two equivalent Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Pr3+, and two equivalent Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Pr3+, and two equivalent Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Mn+3.75+ atoms.« less

Publication Date:
Other Number(s):
mp-1218481
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; Sr3PrMn4O12; Mn-O-Pr-Sr
OSTI Identifier:
1664371
DOI:
https://doi.org/10.17188/1664371

Citation Formats

The Materials Project. Materials Data on Sr3PrMn4O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664371.
The Materials Project. Materials Data on Sr3PrMn4O12 by Materials Project. United States. doi:https://doi.org/10.17188/1664371
The Materials Project. 2020. "Materials Data on Sr3PrMn4O12 by Materials Project". United States. doi:https://doi.org/10.17188/1664371. https://www.osti.gov/servlets/purl/1664371. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1664371,
title = {Materials Data on Sr3PrMn4O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3PrMn4O12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.06 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–2.95 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–2.97 Å. Pr3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.65 Å. Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Pr3+, and two equivalent Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Pr3+, and two equivalent Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Pr3+, and two equivalent Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Mn+3.75+ atoms.},
doi = {10.17188/1664371},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}