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DOE OSTI2020

Materials Data on Nd(IO3)3 by Materials Project

Nd(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.90 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.83 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.87–2.77 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.85 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ 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 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdIO by Materials Project

NdOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NdOI sheet oriented in the (0, 0, 1) direction. Nd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Nd–O bond lengths are 2.35 Å. All Nd–I bond lengths are 3.48 Å. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6I8O45 by Materials Project

Nd6O45I8 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two Nd6O45I8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.24–2.71 Å. In the second Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.20–2.69 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.29–3.03 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded to three Nd and one I atom to form distorted ONd3I trigonal pyramids that share a cornercorner with one ONd3I trigonal pyramid, an edgeedge with one ONd3I trigonal pyramid, and a faceface with one ONd6 octahedra. The O–I bond length is 1.89 Å. In the second O site, O is bonded in a trigonal planar geometry to one Nd and two equivalent I atoms. Both O–I bond lengths are 2.07 Å. In the third O site, O is bonded in a water-like geometry to one O and one I atom. The O–O bond length is 1.26 Å. The O–I bond length is 2.50 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.91 Å. In the fifth O site, O is bonded in a water-like geometry to one Nd and one I atom. The O–I bond length is 1.88 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.89 Å. In the seventh O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.87 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Nd and one I atom. The O–I bond length is 1.90 Å. In the ninth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two I atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) O–I bond lengths. In the thirteenth O site, O is bonded to six Nd atoms to form face-sharing ONd6 octahedra. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to three Nd atoms. There are three inequivalent I sites. In the first I site, I is bonded to six O atoms to form distorted edge-sharing IO6 octahedra. In the second I site, I is bonded in a T-shaped geometry to three O atoms. In the third I site, I is bonded in a trigonal bipyramidal geometry to five O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdI3O10 by Materials Project

NdO10I3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.60 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Nd and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.82 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Nd and one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Nd and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.83 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Nd 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 1.85 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.39 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 3-coordinate geometry to three 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 NdIO by Materials Project

NdOI crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three NdOI sheets oriented in the (0, 0, 1) direction. Nd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent I1- atoms. There are one shorter (2.38 Å) and three longer (2.43 Å) Nd–O bond lengths. All Nd–I bond lengths are 3.25 Å. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. I1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdIO9 by Materials Project

NdO7IO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one NdO7I sheet oriented in the (1, 0, 0) direction. In the NdO7I sheet, Nd is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.35–3.27 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Nd and one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a water-like geometry to one Nd and one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Nd and one I atom. The O–I bond length is 1.95 Å. In the fourth O site, O is bonded in a water-like geometry to one Nd and one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a water-like geometry to one Nd 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 Nd and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. I is bonded in a trigonal bipyramidal geometry to five O atoms.

36 MATERIALS SCIENCE↗