Materials Data on Sr3LaV3O12 by Materials Project

Abstract

Sr3La(VO4)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six 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 2.56–2.68 Å. In the second 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 2.55–2.63 Å. In the third 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 2.55–2.66 Å. In the fourth 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 2.38–2.98 Å. In the fifth 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 2.39–2.92 Å. In the sixth 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 2.44–2.93 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.96 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.75 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.75 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.69–1.77 Å. In the fourth V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–1.75 Å. In the fifth V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. In the sixth V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.77 Å) V–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Sr2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one La3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one La3+, and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one La3+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one La3+, and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two La3+, and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, two equivalent La3+, and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent La3+, and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one V5+ atom.