Materials Data on La3H15I10O37 by Materials Project

Abstract

La3H15O37I10 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first 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 2.47–2.60 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.54–2.78 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.22 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nineteen 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 1.82 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three H1+ atoms. In the fifth 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 sixth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.49 Å) O–I bond lengths. 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 1.84 Å. In the eighth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and two H1+ atoms. In the tenth 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 1.85 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the twelfth 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 1.85 Å. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to 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 H1+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fifteenth 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 1.81 Å. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are five inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.