Materials Data on La2I6O19 by Materials Project

Abstract

La2O19I6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a distorted q6 geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.53–2.71 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.49–2.67 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.82 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to one La and two I atoms. There are one shorter (1.84 Å) and one longer (2.70 Å) O–I bond lengths. In the eighth O site, O is bonded in a 3-coordinate geometry to one La and two I atoms. There are one shorter (1.86 Å) and one longer (2.61 Å) O–I bond lengths. In the ninth O site, O is bonded in a distorted single-bond geometry to one La and two I atoms. There are one shorter (1.83 Å) and one longer (2.55 Å) O–I bond lengths. In the tenth O site, O is bonded in a 3-coordinate geometry to one La and two I atoms. There are one shorter (1.85 Å) and one longer (2.48 Å) O–I bond lengths. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.85 Å. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.86 Å. In the nineteenth O site, O is bonded in a single-bond geometry to one La atom. There are six inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to four O atoms. In the third I site, I is bonded in a 4-coordinate geometry to four O atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to four O atoms. In the fifth I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the sixth I site, I is bonded in a 3-coordinate geometry to four O atoms.