Materials Data on Sr3GeO5 by Materials Project

Abstract

Sr3GeO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.72–2.98 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–3.01 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 2.45–2.88 Å. In the fourth 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 2.45–2.87 Å. In the fifth 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 2.44–2.89 Å. In the sixth 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 2.46–2.89 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. All Ge–O bond lengths are 1.77 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. All Ge–O bond lengths are 1.77 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to six Sr2+ atoms to form corner-sharing OSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. In the second O2- site, O2- is bonded to six Sr2+ atoms to form corner-sharing OSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ge4+ atom.