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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr(ClO4)3 by Materials Project

Pr(ClO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.50 Å) and three longer (2.57 Å) Pr–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ti3(ClO4)2 by Materials Project

Pr2Ti3(O4Cl)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.68 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.80–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Ti4+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrIClO13 by Materials Project

PrO7IO2ClO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four oxygen molecules; four ClO4 clusters; and one PrO7I sheet oriented in the (0, 0, 1) direction. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the PrO7I sheet, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.82 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and one I atom. The O–I bond length is 1.92 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the third O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (1.99 Å) and one longer (2.08 Å) O–I bond lengths. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr and one I atom. The O–I bond length is 1.93 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Pr and one I atom. The O–I bond length is 1.93 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Pr 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 to six O atoms to form distorted edge-sharing IO6 octahedra.

36 MATERIALS SCIENCE↗