DOE OSTI2020
Ba3(SbO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.90 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.95 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.87 Å. In the fifth Ba2+ site, Ba2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.71 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–1.99 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Sb–O bond lengths are 1.98 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.95 Å) and two longer (1.98 Å) Sb–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and one Sb3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and one Sb3+ atom. In the fifth O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OBa3Sb tetrahedra. In the sixth O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form distorted edge-sharing OBa3Sb tetrahedra. In the seventh O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OBa3Sb tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and one Sb3+ atom.