Materials Data on CdH4(BrO4)2 by Materials Project

Abstract

CdH4(O4Br)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two CdH4(O4Br)2 ribbons oriented in the (0, 1, 0) direction. Cd2+ is bonded to seven O2- atoms to form distorted corner-sharing CdO7 pentagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.34–2.65 Å. There are four 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 0.99 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 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.67 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the third O2- site, O2- is bonded in a water-like geometry to one Cd2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Br5+ atom. The O–Br bond length is 1.69 Å. There are two inequivalent Br5+ sites. In the first Br5+ site, Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. In the second Br5+ site, Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.