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

Title: Materials Data on BaMg6Ti by Materials Project

Abstract

BaMg6Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Ti atoms to form BaMg10Ti2 cuboctahedra that share corners with four equivalent MgBa2Mg10 cuboctahedra, corners with six equivalent BaMg10Ti2 cuboctahedra, edges with two equivalent MgBa2Mg10 cuboctahedra, edges with four equivalent TiBa2Mg10 cuboctahedra, faces with two equivalent BaMg10Ti2 cuboctahedra, faces with two equivalent TiBa2Mg10 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.26–3.45 Å. Both Ba–Ti bond lengths are 3.35 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.24–3.39 Å. There are one shorter (3.12 Å) and one longer (3.59 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with four equivalent TiBa2Mg10 cuboctahedra, corners with six equivalent MgMg10Ti2 cuboctahedra, edges with two equivalent TiBa2Mg10 cuboctahedra, edges with four equivalent MgBa2Mg10 cuboctahedra, faces with two equivalent TiBa2Mg10 cuboctahedra, faces withmore » four MgMg10Ti2 cuboctahedra, and faces with six equivalent BaMg10Ti2 cuboctahedra. There are two shorter (3.30 Å) and four longer (3.33 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.35 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.41 Å. Both Mg–Ti bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to two equivalent Ba and ten Mg atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent BaMg10Ti2 cuboctahedra, corners with six equivalent MgBa2Mg10 cuboctahedra, edges with two equivalent BaMg10Ti2 cuboctahedra, edges with four equivalent MgMg10Ti2 cuboctahedra, faces with two equivalent BaMg10Ti2 cuboctahedra, faces with four MgMg10Ti2 cuboctahedra, and faces with six equivalent TiBa2Mg10 cuboctahedra. Ti is bonded to two equivalent Ba and ten Mg atoms to form TiBa2Mg10 cuboctahedra that share corners with four equivalent MgMg10Ti2 cuboctahedra, corners with six equivalent TiBa2Mg10 cuboctahedra, edges with two equivalent MgMg10Ti2 cuboctahedra, edges with four equivalent BaMg10Ti2 cuboctahedra, faces with two equivalent BaMg10Ti2 cuboctahedra, faces with two equivalent TiBa2Mg10 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1099296
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; BaMg6Ti; Ba-Mg-Ti
OSTI Identifier:
1675618
DOI:
https://doi.org/10.17188/1675618

Citation Formats

The Materials Project. Materials Data on BaMg6Ti by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1675618.
The Materials Project. Materials Data on BaMg6Ti by Materials Project. United States. doi:https://doi.org/10.17188/1675618
The Materials Project. 2020. "Materials Data on BaMg6Ti by Materials Project". United States. doi:https://doi.org/10.17188/1675618. https://www.osti.gov/servlets/purl/1675618. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1675618,
title = {Materials Data on BaMg6Ti by Materials Project},
author = {The Materials Project},
abstractNote = {BaMg6Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Ti atoms to form BaMg10Ti2 cuboctahedra that share corners with four equivalent MgBa2Mg10 cuboctahedra, corners with six equivalent BaMg10Ti2 cuboctahedra, edges with two equivalent MgBa2Mg10 cuboctahedra, edges with four equivalent TiBa2Mg10 cuboctahedra, faces with two equivalent BaMg10Ti2 cuboctahedra, faces with two equivalent TiBa2Mg10 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.26–3.45 Å. Both Ba–Ti bond lengths are 3.35 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.24–3.39 Å. There are one shorter (3.12 Å) and one longer (3.59 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with four equivalent TiBa2Mg10 cuboctahedra, corners with six equivalent MgMg10Ti2 cuboctahedra, edges with two equivalent TiBa2Mg10 cuboctahedra, edges with four equivalent MgBa2Mg10 cuboctahedra, faces with two equivalent TiBa2Mg10 cuboctahedra, faces with four MgMg10Ti2 cuboctahedra, and faces with six equivalent BaMg10Ti2 cuboctahedra. There are two shorter (3.30 Å) and four longer (3.33 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.35 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.41 Å. Both Mg–Ti bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to two equivalent Ba and ten Mg atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent BaMg10Ti2 cuboctahedra, corners with six equivalent MgBa2Mg10 cuboctahedra, edges with two equivalent BaMg10Ti2 cuboctahedra, edges with four equivalent MgMg10Ti2 cuboctahedra, faces with two equivalent BaMg10Ti2 cuboctahedra, faces with four MgMg10Ti2 cuboctahedra, and faces with six equivalent TiBa2Mg10 cuboctahedra. Ti is bonded to two equivalent Ba and ten Mg atoms to form TiBa2Mg10 cuboctahedra that share corners with four equivalent MgMg10Ti2 cuboctahedra, corners with six equivalent TiBa2Mg10 cuboctahedra, edges with two equivalent MgMg10Ti2 cuboctahedra, edges with four equivalent BaMg10Ti2 cuboctahedra, faces with two equivalent BaMg10Ti2 cuboctahedra, faces with two equivalent TiBa2Mg10 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra.},
doi = {10.17188/1675618},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}