Materials Data on SrCa3V4O12 by Materials Project

SrCa3V4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.93 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.86 Å. In the third Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.76 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–26°. There are a spread of V–O bond distances ranging from 1.87–2.03 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent V4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent V4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Ca2+, and two V4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two V4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two V4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms.