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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrIO by Materials Project

IOPr crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one IOPr sheet oriented in the (0, 0, 1) direction. Pr3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Pr–O bond lengths are 2.38 Å. All Pr–I bond lengths are 3.49 Å. O2- is bonded to four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(IO3)3 by Materials Project

Pr(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.87 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.85 Å) O–I bond lengths. In the third 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 (2.84 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh 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 1.87–2.78 Å. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ 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 six O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four 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 PrI3O10 by Materials Project

PrO10I3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.61 Å. There are ten 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 1.86 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Pr and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one I atom. The O–I bond length is 1.86 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Pr and one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Pr and one I atom. The O–I bond length is 1.82 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Pr and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Pr and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a 2-coordinate geometry to one Pr 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 4-coordinate geometry to four 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 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2I2O by Materials Project

Pr2OI2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Pr2OI2 cluster. Pr is bonded in a distorted linear geometry to one O and one I atom. The Pr–O bond length is 2.16 Å. The Pr–I bond length is 2.97 Å. O is bonded in a linear geometry to two equivalent Pr atoms. I is bonded in a single-bond geometry to one Pr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr7(IO6)3 by Materials Project

Pr7(O6I)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.14–2.45 Å. In the second Pr3+ site, Pr3+ is bonded to four O2- atoms to form corner-sharing PrO4 trigonal pyramids. There are a spread of Pr–O bond distances ranging from 2.25–2.33 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.73 Å) Pr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Pr3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one O2- atom. The O–O bond length is 1.51 Å. In the third O2- site, O2- is bonded in a water-like geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.90 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one I5+ atom. The O–I bond length is 1.96 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Pr3+ atoms. I5+ is bonded in a water-like geometry to two O2- atoms.

36 MATERIALS SCIENCE↗