Materials Data on BaRe2C3N6O11 by Materials Project

Abstract

BaRe2C3N6O11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BaRe2C3N6O11 sheet oriented in the (1, 0, 0) direction. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.28 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.80 Å. In the second Re5+ site, Re5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.75 Å) and three longer (1.76 Å) Re–O bond length. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 3-coordinate geometry to two N+0.33- and one O2- atom. There is one shorter (1.23 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.48 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.33- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.22 Å. In the third C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.33- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one C4+ and one O2- atom. The N–O bond length is 1.45 Å. In the second N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one C4+ and one N+0.33- atom. The N–N bond length is 1.33 Å. In the third N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one C4+ and one N+0.33- atom. The N–N bond length is 1.33 Å. In the fourth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one C4+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one C4+ atom. In the sixth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one C4+ and one N+0.33- atom. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one C4+, and one N+0.33- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Re5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Re5+ atom.