Materials Data on Ba6Te10Br2O25 by Materials Project

Abstract

Ba6Te10O25Br2 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are seven 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 2.90–3.09 Å. The Ba–Br bond length is 3.51 Å. In the second 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 2.84–3.21 Å. The Ba–Br bond length is 3.41 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.80–3.22 Å. The Ba–Br bond length is 3.59 Å. In the fourth 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 2.71–3.15 Å. In the fifth 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 2.70–2.98 Å. In the sixth 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 2.72–3.25 Å. In the seventh 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 2.75–2.89 Å. There are ten inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.88–2.46 Å. The Te–Br bond length is 3.50 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.88–2.38 Å. The Te–Br bond length is 3.40 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.97 Å) Te–O bond length. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.47 Å. The Te–Br bond length is 3.45 Å. In the fifth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.53 Å. In the sixth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.45 Å. In the seventh Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.47 Å. In the eighth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.33 Å. In the ninth Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.47 Å. In the tenth Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.44 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded to three Ba2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OBa3Te tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded to three Ba2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OBa3Te tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and two Te4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Te4+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two Te4+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Te4+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and two Te4+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and two Te4+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Te4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Te4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Te4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two Te4+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to one Ba2+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Te4+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Te4+ atoms.