Materials Data on Ba2Cu2Te4Br2O11 by Materials Project
Ba2Cu2Te4O11Br2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to ten O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.88–3.02 Å. The Ba–Br bond length is 3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to ten O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.90–3.01 Å. The Ba–Br bond length is 3.58 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. The Cu–Br bond length is 3.22 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There is three shorter (1.97 Å) and one longer (1.98 Å) Cu–O bond length. The Cu–Br bond length is 3.23 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. All Te–O bond lengths are 1.92 Å. There are one shorter (3.30 Å) and one longer (3.31 Å) Te–Br bond lengths. In the third Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two Br1- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.32 Å. There are one shorter (3.38 Å) and one longer (3.39 Å) Te–Br bond lengths. In the fourth Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.35 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ and two Br1- atoms. There are one shorter (3.44 Å) and one longer (3.45 Å) O–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to one Ba2+, one Cu2+, two Te4+, and one O2- atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to one Ba2+, one Cu2+, two Te4+, and one O2- atom.