Materials Data on Sr3TaHO6 by Materials Project

Sr3TaHO6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.63 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.88 Å. Ta5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.90–2.04 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta5+ atom.