Materials Data on Sr3CaHf4O12 by Materials Project
Sr3CaHf4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.90 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.83 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.86 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are four shorter (2.09 Å) and two longer (2.10 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Hf–O bond distances ranging from 2.08–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Hf4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, and two Hf4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, and two Hf4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Hf4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, and two Hf4+ atoms.