Materials Data on Ba3NdV3O12 by Materials Project

Abstract

Ba3NdV3O12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.81 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.84 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–2.97 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.99 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.99 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.59 Å. In the second Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.54 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 1.69–1.76 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 1.70–1.77 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 1.72–1.76 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 1.73–1.77 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 (1.79 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 distorted linear geometry to one Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Nd3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Nd3+, and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Nd3+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Nd3+, and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one V5+ atom.