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Title: Materials Data on Ba14MnBi11 by Materials Project

Abstract

Ba14MnBi11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to six Bi atoms to form distorted BaBi6 octahedra that share corners with four BaBi6 octahedra, corners with two equivalent MnBa4Bi4 tetrahedra, edges with two equivalent BaBi6 octahedra, and faces with two BaBi6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Ba–Bi bond distances ranging from 3.61–3.77 Å. In the second Ba site, Ba is bonded in a 5-coordinate geometry to six Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.57–4.21 Å. In the third Ba site, Ba is bonded to six Bi atoms to form BaBi6 octahedra that share corners with eight BaBi6 octahedra, corners with two equivalent MnBa4Bi4 tetrahedra, and faces with two equivalent BaBi6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ba–Bi bond distances ranging from 3.55–3.84 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to one Mn and six Bi atoms. The Ba–Mn bond length is 3.90 Å. There are a spread of Ba–Bi bond distances ranging frommore » 3.54–4.13 Å. Mn is bonded to four equivalent Ba and four equivalent Bi atoms to form distorted MnBa4Bi4 tetrahedra that share corners with twelve BaBi6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. All Mn–Bi bond lengths are 2.92 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to eight Ba atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to eight Ba and one Bi atom. The Bi–Bi bond length is 3.51 Å. In the third Bi site, Bi is bonded in a 8-coordinate geometry to seven Ba and one Mn atom. In the fourth Bi site, Bi is bonded in a 10-coordinate geometry to eight Ba and two equivalent Bi atoms.« less

Publication Date:
Other Number(s):
mp-567518
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; Ba14MnBi11; Ba-Bi-Mn
OSTI Identifier:
1273910
DOI:
https://doi.org/10.17188/1273910

Citation Formats

The Materials Project. Materials Data on Ba14MnBi11 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1273910.
The Materials Project. Materials Data on Ba14MnBi11 by Materials Project. United States. doi:https://doi.org/10.17188/1273910
The Materials Project. 2016. "Materials Data on Ba14MnBi11 by Materials Project". United States. doi:https://doi.org/10.17188/1273910. https://www.osti.gov/servlets/purl/1273910. Pub date:Wed May 04 00:00:00 EDT 2016
@article{osti_1273910,
title = {Materials Data on Ba14MnBi11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba14MnBi11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to six Bi atoms to form distorted BaBi6 octahedra that share corners with four BaBi6 octahedra, corners with two equivalent MnBa4Bi4 tetrahedra, edges with two equivalent BaBi6 octahedra, and faces with two BaBi6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Ba–Bi bond distances ranging from 3.61–3.77 Å. In the second Ba site, Ba is bonded in a 5-coordinate geometry to six Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.57–4.21 Å. In the third Ba site, Ba is bonded to six Bi atoms to form BaBi6 octahedra that share corners with eight BaBi6 octahedra, corners with two equivalent MnBa4Bi4 tetrahedra, and faces with two equivalent BaBi6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ba–Bi bond distances ranging from 3.55–3.84 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to one Mn and six Bi atoms. The Ba–Mn bond length is 3.90 Å. There are a spread of Ba–Bi bond distances ranging from 3.54–4.13 Å. Mn is bonded to four equivalent Ba and four equivalent Bi atoms to form distorted MnBa4Bi4 tetrahedra that share corners with twelve BaBi6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. All Mn–Bi bond lengths are 2.92 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to eight Ba atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to eight Ba and one Bi atom. The Bi–Bi bond length is 3.51 Å. In the third Bi site, Bi is bonded in a 8-coordinate geometry to seven Ba and one Mn atom. In the fourth Bi site, Bi is bonded in a 10-coordinate geometry to eight Ba and two equivalent Bi atoms.},
doi = {10.17188/1273910},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {5}
}