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Title: Materials Data on BaMnBi2 by Materials Project

Abstract

BaMnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four Mn and eight Bi atoms to form distorted BaMn4Bi8 cuboctahedra that share corners with eight equivalent BaMn4Bi8 cuboctahedra, corners with eight MnBa4Bi4 tetrahedra, edges with four equivalent BaMn4Bi8 cuboctahedra, edges with four MnBa4Bi4 tetrahedra, and faces with five equivalent BaMn4Bi8 cuboctahedra. All Ba–Mn bond lengths are 3.91 Å. There are four shorter (3.69 Å) and four longer (3.70 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded to four Mn and eight Bi atoms to form distorted BaMn4Bi8 cuboctahedra that share corners with eight equivalent BaMn4Bi8 cuboctahedra, corners with eight MnBa4Bi4 tetrahedra, edges with four equivalent BaMn4Bi8 cuboctahedra, edges with four MnBa4Bi4 tetrahedra, and faces with five equivalent BaMn4Bi8 cuboctahedra. All Ba–Mn bond lengths are 3.91 Å. There are four shorter (3.69 Å) and four longer (3.70 Å) Ba–Bi bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four Ba and four Bi atoms to form MnBa4Bi4 tetrahedra that share corners with eight BaMn4Bi8more » cuboctahedra, edges with four BaMn4Bi8 cuboctahedra, edges with four equivalent MnBa4Bi4 tetrahedra, and faces with four equivalent MnBa4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.85 Å. In the second Mn site, Mn is bonded to four Ba and four Bi atoms to form MnBa4Bi4 tetrahedra that share corners with eight BaMn4Bi8 cuboctahedra, edges with four BaMn4Bi8 cuboctahedra, edges with four equivalent MnBa4Bi4 tetrahedra, and faces with four equivalent MnBa4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.85 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.37 Å. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Bi atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four Mn atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four Mn atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.37 Å. In the sixth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Bi atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1079799
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; BaMnBi2; Ba-Bi-Mn
OSTI Identifier:
1672335
DOI:
10.17188/1672335

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaMnBi2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672335.
Persson, Kristin, & Project, Materials. Materials Data on BaMnBi2 by Materials Project. United States. doi:10.17188/1672335.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaMnBi2 by Materials Project". United States. doi:10.17188/1672335. https://www.osti.gov/servlets/purl/1672335. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1672335,
title = {Materials Data on BaMnBi2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaMnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four Mn and eight Bi atoms to form distorted BaMn4Bi8 cuboctahedra that share corners with eight equivalent BaMn4Bi8 cuboctahedra, corners with eight MnBa4Bi4 tetrahedra, edges with four equivalent BaMn4Bi8 cuboctahedra, edges with four MnBa4Bi4 tetrahedra, and faces with five equivalent BaMn4Bi8 cuboctahedra. All Ba–Mn bond lengths are 3.91 Å. There are four shorter (3.69 Å) and four longer (3.70 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded to four Mn and eight Bi atoms to form distorted BaMn4Bi8 cuboctahedra that share corners with eight equivalent BaMn4Bi8 cuboctahedra, corners with eight MnBa4Bi4 tetrahedra, edges with four equivalent BaMn4Bi8 cuboctahedra, edges with four MnBa4Bi4 tetrahedra, and faces with five equivalent BaMn4Bi8 cuboctahedra. All Ba–Mn bond lengths are 3.91 Å. There are four shorter (3.69 Å) and four longer (3.70 Å) Ba–Bi bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four Ba and four Bi atoms to form MnBa4Bi4 tetrahedra that share corners with eight BaMn4Bi8 cuboctahedra, edges with four BaMn4Bi8 cuboctahedra, edges with four equivalent MnBa4Bi4 tetrahedra, and faces with four equivalent MnBa4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.85 Å. In the second Mn site, Mn is bonded to four Ba and four Bi atoms to form MnBa4Bi4 tetrahedra that share corners with eight BaMn4Bi8 cuboctahedra, edges with four BaMn4Bi8 cuboctahedra, edges with four equivalent MnBa4Bi4 tetrahedra, and faces with four equivalent MnBa4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.85 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.37 Å. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Bi atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four Mn atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four Mn atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.37 Å. In the sixth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Bi atoms.},
doi = {10.17188/1672335},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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