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Title: Materials Data on La2Mn(SeO)2 by Materials Project

Abstract

La2Mn(SeO)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to two equivalent Se2- and four O2- atoms. There are one shorter (3.23 Å) and one longer (3.26 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.38–2.47 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.43 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.11 Å) and two longer (3.24 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.36–2.39 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are a spread of La–Se bond distances ranging from 3.18–3.35 Å. There are one shorter (2.33 Å) and two longer (2.38 Å) La–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted linearmore » geometry to four Se2- and two O2- atoms. There are a spread of Mn–Se bond distances ranging from 2.83–2.97 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four Se2- atoms to form corner-sharing MnSe4 tetrahedra. There are a spread of Mn–Se bond distances ranging from 2.59–2.64 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two La3+ and four Mn2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mn2+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mn2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form OLa3Mn tetrahedra that share corners with four OLa3Mn tetrahedra and edges with two equivalent OLa4 tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form OLa3Mn tetrahedra that share corners with four OLa3Mn tetrahedra and edges with two equivalent OLa4 tetrahedra. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with three OLa4 tetrahedra and edges with four OLa3Mn tetrahedra. In the fourth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with three OLa4 tetrahedra and edges with four OLa3Mn tetrahedra.« less

Publication Date:
Other Number(s):
mp-1196301
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; La2Mn(SeO)2; La-Mn-O-Se
OSTI Identifier:
1742020
DOI:
https://doi.org/10.17188/1742020

Citation Formats

The Materials Project. Materials Data on La2Mn(SeO)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1742020.
The Materials Project. Materials Data on La2Mn(SeO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1742020
The Materials Project. 2020. "Materials Data on La2Mn(SeO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1742020. https://www.osti.gov/servlets/purl/1742020. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1742020,
title = {Materials Data on La2Mn(SeO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {La2Mn(SeO)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to two equivalent Se2- and four O2- atoms. There are one shorter (3.23 Å) and one longer (3.26 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.38–2.47 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.43 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.11 Å) and two longer (3.24 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.36–2.39 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are a spread of La–Se bond distances ranging from 3.18–3.35 Å. There are one shorter (2.33 Å) and two longer (2.38 Å) La–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are a spread of Mn–Se bond distances ranging from 2.83–2.97 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four Se2- atoms to form corner-sharing MnSe4 tetrahedra. There are a spread of Mn–Se bond distances ranging from 2.59–2.64 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two La3+ and four Mn2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mn2+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mn2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form OLa3Mn tetrahedra that share corners with four OLa3Mn tetrahedra and edges with two equivalent OLa4 tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form OLa3Mn tetrahedra that share corners with four OLa3Mn tetrahedra and edges with two equivalent OLa4 tetrahedra. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with three OLa4 tetrahedra and edges with four OLa3Mn tetrahedra. In the fourth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with three OLa4 tetrahedra and edges with four OLa3Mn tetrahedra.},
doi = {10.17188/1742020},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}