Materials Data on YbH18(BrO6)3 by Materials Project

Yb(H2O)9(BrO3)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of twelve hypobromous acid;dihydrate molecules and four Yb(H2O)9 clusters. In each Yb(H2O)9 cluster, Yb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Yb–O bond distances ranging from 2.44–2.52 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Yb3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Yb3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Yb3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Yb3+ and two H1+ atoms.