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DOE OSTI2020

Materials Data on Lu(IO3)3 by Materials Project

Lu(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Lu(IO3)3 sheet oriented in the (-1, 0, 2) direction. Lu3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.36 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Lu3+ 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 1.86 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Lu3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Lu3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-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 5-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuIO by Materials Project

LuOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LuOI sheet oriented in the (0, 0, 1) direction. Lu3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Lu–O bond lengths are 2.20 Å. All Lu–I bond lengths are 3.34 Å. O2- is bonded to four equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing OLu4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4IO13 by Materials Project

Lu4O13I crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.12–2.50 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.39 Å. In the third Lu site, Lu is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Lu–O bond distances ranging from 2.12–3.06 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Lu and one I atom. The O–I bond length is 1.80 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Lu and one I atom. The O–I bond length is 1.79 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.81 Å. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Lu atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two Lu and one O atom. The O–O bond length is 1.33 Å. In the sixth O site, O is bonded in a distorted T-shaped geometry to two Lu and one O atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Lu atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Lu atoms. I is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuI3O10 by Materials Project

LuO10I3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four LuO10I3 sheets oriented in the (1, 0, 0) direction. Lu is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.82 Å. In the third O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a single-bond geometry to one Lu atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.86 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a distorted 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 bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.85 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.84 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to three O atoms. In the second I site, I is bonded in a 5-coordinate geometry to three O atoms. In the third I site, I is bonded in a 4-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2I2O by Materials Project

Lu2OI2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Lu2OI2 cluster. Lu is bonded in a distorted linear geometry to one O and one I atom. The Lu–O bond length is 1.99 Å. The Lu–I bond length is 2.79 Å. O is bonded in a linear geometry to two equivalent Lu atoms. I is bonded in a single-bond geometry to one Lu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuI3O10 by Materials Project

LuO10I3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.80 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Lu and one I atom. The O–I bond length is 2.00 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Lu and 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 Lu and one O atom. The O–O bond length is 1.28 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Lu and one O atom. The O–O bond length is 1.26 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.90 Å. In the eighth O site, O is bonded in a water-like geometry to one O and one I atom. The O–I bond length is 2.47 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.99 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.83 Å. There are three 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 trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuI3O11 by Materials Project

LuO11I3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LuO11I3 sheet oriented in the (0, 1, 1) direction. Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.35 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Lu 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 Lu and one I atom. The O–I bond length is 1.85 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.86 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.81 Å) and one longer (2.58 Å) O–I bond lengths. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.90 Å. In the eighth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.45 Å) O–I bond lengths. In the tenth O site, O is bonded in a single-bond geometry to one Lu atom. In the eleventh O site, O is bonded in a single-bond geometry to one Lu atom. There are three 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 distorted rectangular see-saw-like geometry to four O atoms. In the third I site, I is bonded in a 4-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuIO9 by Materials Project

LuO9I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.54 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a water-like geometry to one Lu and one I atom. The O–I bond length is 1.85 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Lu and one I atom. The O–I bond length is 1.95 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.32 Å. The O–I bond length is 2.49 Å. In the fifth O site, O is bonded in a water-like geometry to one Lu and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Lu atom. In the seventh O site, O is bonded in a water-like geometry to one Lu and one I atom. The O–I bond length is 1.87 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Lu and one O atom. The O–O bond length is 1.31 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to two O atoms. I is bonded in a 6-coordinate geometry to six O atoms.

36 MATERIALS SCIENCE↗