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DOE OSTI2020

Materials Data on Er(IO3)3 by Materials Project

Er(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Er(IO3)3 sheet oriented in the (-1, 0, 2) direction. Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.41 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third 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 fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.86 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 Er3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ 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 5-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 6-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErI3O10 by Materials Project

ErO10I3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.21–2.75 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Er and one I atom. The O–I bond length is 1.90 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Er and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.87 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Er, one O, and one I atom. The O–O bond length is 1.43 Å. The O–I bond length is 2.38 Å. In the sixth O site, O is bonded in a water-like geometry to one O and one I atom. The O–I bond length is 2.02 Å. In the seventh O site, O is bonded in a trigonal planar geometry to one Er and two equivalent I atoms. There are one shorter (1.99 Å) and one longer (2.24 Å) O–I bond lengths. In the eighth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.42 Å. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Er, one O, and one I atom. The O–I bond length is 2.33 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.89 Å. There are three inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three O atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three O atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErIO9 by Materials Project

ErO9I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.27–2.53 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.30 Å. The O–I bond length is 2.23 Å. In the second O site, O is bonded in a water-like geometry to one Er and one I atom. The O–I bond length is 1.90 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er 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 1.30 Å. The O–I bond length is 2.27 Å. In the fifth O site, O is bonded in a water-like geometry to one Er and one I atom. The O–I bond length is 1.88 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Er and one O atom. In the seventh O site, O is bonded in a water-like geometry to one Er and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a single-bond geometry to one Er atom. In the ninth O site, O is bonded in a water-like geometry to one Er and one O atom. I is bonded in an octahedral geometry to six O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2I2O by Materials Project

Er2OI2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Er2OI2 cluster. Er is bonded in a distorted linear geometry to one O and one I atom. The Er–O bond length is 2.03 Å. The Er–I bond length is 2.82 Å. O is bonded in a linear geometry to two equivalent Er atoms. I is bonded in a single-bond geometry to one Er atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErI3O11 by Materials Project

ErO11I3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ErO11I3 sheet oriented in the (0, 1, 0) direction. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.32–2.38 Å. There are eleven 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 2.73 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Er and one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Er and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Er 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 Er and two I atoms. There are one shorter (1.86 Å) and one longer (2.63 Å) O–I bond lengths. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.85 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.84 Å. In the tenth 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 eleventh O site, O is bonded in a single-bond geometry to one Er atom. There are three inequivalent I sites. In the first I site, I is bonded in a 6-coordinate geometry to five 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 trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗