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DOE OSTI2020

Materials Data on Nd(ClO4)3 by Materials Project

Nd(ClO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.48 Å) and three longer (2.56 Å) Nd–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 Nd 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 Nd 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 Nd5As4(ClO4)3 by Materials Project

Nd5As4(O4Cl)3 is Zircon-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.63 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.60 Å. There are a spread of Nd–Cl bond distances ranging from 3.09–3.15 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.54 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.78–1.85 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one As3+ atom. In the second O2- site, O2- is bonded to three Nd3+ and one As3+ atom to form distorted edge-sharing ONd3As tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one As3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one As3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nd2Ti3(ClO4)2 by Materials Project

Nd2Ti3(O4Cl)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.66 Å. There are a spread of Nd–Cl bond distances ranging from 2.85–3.07 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 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 2-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗