Materials Data on Ba3Te3(BrO4)2 by Materials Project
Ba3Te3(O4Br)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.79–3.22 Å. The Ba–Br bond length is 3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.24 Å. There are one shorter (3.48 Å) and one longer (3.72 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- and three equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.75 Å. There are two shorter (3.42 Å) and one longer (3.46 Å) Ba–Br bond lengths. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.90 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.87 Å) and one longer (2.00 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There is two shorter (1.86 Å) and one longer (1.99 Å) Te–O bond length. The Te–Br bond length is 3.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and one Te4+ atom. In the second O2- site, O2- is bonded to three Ba2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OBa3Te tetrahedra. In the third O2- site, O2- is bonded to three Ba2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OBa3Te tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Ba2+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ atoms.