Materials Data on SrH10Pb2Br6O5 by Materials Project
SrPb2H10O5Br6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. Both Sr–Br bond lengths are 3.31 Å. Pb2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.02–3.51 Å. There are five 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 0.99 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 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two equivalent H1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to one Sr2+ and two equivalent Pb2+ atoms.