Materials Data on Ba3Mg(SiO4)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1269489· OSTI ID:1269489

Ba3MgSi2O8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.06 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent SiO4 tetrahedra and faces with two equivalent MgO6 octahedra. There are six shorter (2.94 Å) and six longer (3.31 Å) Ba–O bond lengths. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are three shorter (2.13 Å) and three longer (2.21 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. All Mg–O bond lengths are 2.16 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–22°. There is one shorter (1.62 Å) and three longer (1.67 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ 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: 1269489
• Report Number(s): mp-556703
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Mg-O-Si
Ba3Mg(SiO4)2
crystal structure