Materials Data on Ba2As6O11 by Materials Project

Abstract

Ba2As6O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.18 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 2.54–2.83 Å. There are six inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.77–2.59 Å. In the second As3+ site, As3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.76–2.62 Å. In the third As3+ site, As3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.83 Å) As–O bond length. In the fourth As3+ site, As3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.87 Å) As–O bond length. In the fifth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.73–1.90 Å. In the sixth As3+ site, As3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.84–1.89 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one As3+, and one O2- atom. The O–O bond length is 1.48 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two As3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two As3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two As3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two As3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two As3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two As3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Ba2+ and one As3+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+, one As3+, and one O2- atom.