Materials Data on YC9(BrO4)3 by Materials Project

Abstract

YC7O12Br(BrC)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four bromomethane molecules and one YC7O12Br cluster. In the YC7O12Br cluster, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.66 Å. There are seven inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the third C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the fifth C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the sixth C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Br1- atom. The C–Br bond length is 1.88 Å. In the seventh C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of O–O bond distances ranging from 2.62–3.11 Å. The O–Br bond length is 3.62 Å. In the second O2- site, O2- is bonded in a single-bond geometry to two O2- atoms. The O–O bond length is 1.30 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+, one C+2.67+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+ and one O2- atom. The O–O bond length is 1.27 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two O2- atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to two O2- atoms. The O–O bond length is 1.30 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+2.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+2.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+2.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. Br1- is bonded in a single-bond geometry to one C+2.67+ and one O2- atom.