Materials Data on LaVH2I4O15 by Materials Project

Abstract

LaV(O7I2)2H2O crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two water molecules and one LaV(O7I2)2 framework. In the LaV(O7I2)2 framework, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.65 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.26 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one I5+ atom. The O–I bond length is 1.89 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one I5+ atom. The O–I bond length is 1.84 Å. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one I5+ atom. The O–I bond length is 1.85 Å. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one I5+ atom. The O–I bond length is 1.87 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 4-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 4-coordinate geometry to three O2- atoms.