Materials Data on BaSrCaMg(SiO4)2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1718845· OSTI ID:1718845

BaSrCaMg(SiO4)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six SiO4 tetrahedra, and faces with two equivalent MgO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.19 Å. Sr2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–2.80 Å. Ca2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.85 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are three shorter (2.08 Å) and three longer (2.09 Å) Mg–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Sr2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Ca2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, two equivalent Ca2+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two equivalent Sr2+, one Ca2+, one Mg2+, and one Si4+ atom.

• 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: 1718845
• Report Number(s): mp-1227705
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Ca-Mg-O-Si-Sr
BaSrCaMg(SiO4)2
crystal structure