Materials Data on BaMg6Ti by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1675618· OSTI ID:1675618

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1675618
• Report Number(s): mp-1099296
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Mg-Ti
BaMg6Ti
crystal structure