Materials Data on BaSiTc2 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1279193· OSTI ID:1279193

BaTc2Si crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to ten Tc3- atoms to form distorted BaTc10 tetrahedra that share corners with six equivalent BaTc10 tetrahedra, corners with twelve equivalent TcBa4Tc4 tetrahedra, faces with four equivalent TcBa4Tc4 tetrahedra, and faces with twelve equivalent BaTc10 tetrahedra. There are four shorter (2.94 Å) and six longer (3.39 Å) Ba–Tc bond lengths. There are two inequivalent Tc3- sites. In the first Tc3- site, Tc3- is bonded in a 8-coordinate geometry to six equivalent Ba2+, four equivalent Tc3-, and four equivalent Si4+ atoms. All Tc–Tc bond lengths are 2.94 Å. All Tc–Si bond lengths are 2.94 Å. In the second Tc3- site, Tc3- is bonded to four equivalent Ba2+ and four equivalent Tc3- atoms to form distorted TcBa4Tc4 tetrahedra that share corners with twelve equivalent BaTc10 tetrahedra, edges with twelve equivalent TcBa4Tc4 tetrahedra, and faces with four equivalent BaTc10 tetrahedra. Si4+ is bonded in a 4-coordinate geometry to four equivalent Tc3- atoms.

• 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: 1279193
• Report Number(s): mp-631504
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Si-Tc
BaSiTc2
crystal structure