Materials Data on La7V2BO17 by Materials Project

Abstract

La7V2BO17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.58 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 2.29–2.93 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.70 Å. In the fourth 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 2.36–2.82 Å. In the fifth 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 2.26–3.01 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.70 Å. In the seventh La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.78 Å. There are two 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 1.72–1.76 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 1.71–1.76 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.43 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one B3+ atom. In the third O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the fourth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one V5+ atom. In the seventh O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one V5+ atom. In the ninth O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one V5+ atom. In the twelfth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one V5+ atom.