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DOE OSTI2020

Materials Data on LaIO by Materials Project

LaOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LaOI sheet oriented in the (0, 0, 1) direction. La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All La–O bond lengths are 2.40 Å. All La–I bond lengths are 3.51 Å. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(IO3)3 by Materials Project

La(IO3)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.86 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.98 Å. In the third 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 2.51–2.80 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one I5+ atom. The O–I bond length is 1.85 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 1.85 Å. In the fourth 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 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 1.86 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 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 1.82 Å. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirteenth 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 fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one I5+ atom. The O–I bond length is 1.84 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 1.83 Å. In the sixteenth 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 seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the eighteenth 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 nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the twentieth 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 1.82 Å. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the twenty-second 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 1.82 Å. In the twenty-third 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 twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the twenty-fifth 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 twenty-sixth 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 twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. There are nine inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate 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 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. In the sixth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the seventh I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the eighth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the ninth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaIO3 by Materials Project

LaO3I crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two LaO3I sheets oriented in the (1, 0, 0) direction. La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.42–2.74 Å. There are three inequivalent O sites. In the first O site, O is bonded in a T-shaped geometry to one La and two equivalent I atoms. Both O–I bond lengths are 2.09 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent La and one I atom. The O–I bond length is 1.90 Å. In the third O site, O is bonded to four equivalent La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. I is bonded in a T-shaped geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(IO3)3 by Materials Project

La(IO3)3 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one La(IO3)3 sheet oriented in the (0, 0, 1) direction. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.53–3.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one O2-, and two I5+ atoms. The O–O bond length is 1.37 Å. There are one shorter (2.54 Å) and one longer (2.77 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.21 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.15 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 1.87 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms. In the second I5+ site, I5+ is bonded in a distorted water-like geometry to six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(IO3)13 by Materials Project

La3(O3I)13 crystallizes in the trigonal R3c space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.47–2.72 Å. There are thirteen inequivalent O sites. In the first 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 second 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 third 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 fourth 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 fifth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the sixth 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 seventh 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 eighth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the ninth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the tenth O site, O is bonded in a 1-coordinate geometry to one La and two I atoms. There are one shorter (1.85 Å) and one longer (2.63 Å) O–I bond lengths. In the eleventh 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 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 1.84 Å. In the thirteenth 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. There are five 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 trigonal non-coplanar geometry to three equivalent O atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three O atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(IO3)4 by Materials Project

La(O3I)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.71 Å. There are twelve inequivalent O sites. In the first 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 second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.85 Å. In the fourth 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 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 1.81 Å. In the sixth 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 1.83 Å. In the seventh O site, O is bonded in a 1-coordinate geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the eighth 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 ninth 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 (2.54 Å) O–I bond lengths. In the tenth O site, O is bonded in a 2-coordinate geometry to one La and one I atom. The O–I bond length is 1.85 Å. In the eleventh 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 twelfth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. There are four 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 4-coordinate geometry to three O atoms. In the third I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7(IO6)3 by Materials Project

La7(O6I)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.62 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.63 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.62 Å. In the fourth La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.54 Å. In the fifth La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.53 Å. In the sixth La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.53 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.72 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one I5+ atom to form a mixture of distorted corner and edge-sharing OLa3I trigonal pyramids. The O–I bond length is 1.98 Å. In the second O2- site, O2- is bonded to three La3+ and one I5+ atom to form a mixture of distorted corner and edge-sharing OLa3I trigonal pyramids. The O–I bond length is 1.98 Å. In the third O2- site, O2- is bonded to three La3+ and one I5+ atom to form a mixture of distorted corner and edge-sharing OLa3I trigonal pyramids. The O–I bond length is 1.99 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one I5+ atom. The O–I bond length is 2.84 Å. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one I5+ atom. The O–I bond length is 2.80 Å. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one I5+ atom. The O–I bond length is 2.82 Å. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. In the second I5+ site, I5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. In the third I5+ site, I5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2I2O by Materials Project

La2OI2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one La2OI2 cluster. La2+ is bonded in a linear geometry to one O2- and one I1- atom. The La–O bond length is 2.11 Å. The La–I bond length is 2.98 Å. O2- is bonded in a linear geometry to two equivalent La2+ atoms. I1- is bonded in a single-bond geometry to one La2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2I6O19 by Materials Project

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.

36 MATERIALS SCIENCE↗