Materials Data on Ba2Zr2(SiO4)3 by Materials Project
Ba2Zr2Si3O12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.97–3.36 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.14 Å) Zr–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–52°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to three Ba2+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zr4+, and one Si4+ atom.