DOI: 10.17188/1296941
title: Materials Data on LiNd14(Cu3O14)2 by Materials Project

description: LiNd14(Cu3O14)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Li–O bond lengths. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.71 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.71 Å. In the third Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.71 Å. In the fourth Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.71 Å. There are three inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.03 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.02 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ and two Cu+2.17+ atoms to form distorted ONd4Cu2 octahedra that share corners with two ONd4Cu2 octahedra, corners with twelve ONd4 tetrahedra, edges with two ONd4Cu2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four ONd4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to one Li1+, four Nd3+, and one Cu+2.17+ atom to form distorted OLiNd4Cu octahedra that share corners with two OLiNd4Cu octahedra, corners with twelve ONd4 tetrahedra, edges with two ONd4Cu2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd4Cu2 octahedra, corners with four ONd4 tetrahedra, edges with two ONd4Cu2 octahedra, and edges with four ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–71°. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd4Cu2 octahedra, corners with four ONd4 tetrahedra, edges with two ONd4Cu2 octahedra, and edges with four ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–71°. In the fifth O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu+2.17+ atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent ONd4Cu2 octahedra, corners with twelve ONd4 tetrahedra, edges with two equivalent OLiNd4Cu octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four OLiNd4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd4Cu2 octahedra, corners with four ONd4 tetrahedra, edges with two OLiNd4Cu octahedra, and edges with four ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–69°. In the seventh O2- site, O2- is bonded to four Nd3+ and two Cu+2.17+ atoms to form distorted ONd4Cu2 octahedra that share corners with two ONd4Cu2 octahedra, corners with twelve ONd4 tetrahedra, edges with two OLiNd4Cu octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to one Li1+, four Nd3+, and one Cu+2.17+ atom to form distorted OLiNd4Cu octahedra that share corners with two OLiNd4Cu octahedra, corners with twelve ONd4 tetrahedra, edges with two ONd4Cu2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to four Nd3+ and two Cu+2.17+ atoms to form distorted ONd4Cu2 octahedra that share corners with two ONd4Cu2 octahedra, corners with twelve ONd4 tetrahedra, edges with two ONd4Cu2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded to four Nd3+ and two Cu+2.17+ atoms to form distorted ONd4Cu2 octahedra that share corners with two ONd4Cu2 octahedra, corners with twelve ONd4 tetrahedra, edges with two ONd4Cu2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eleventh O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve OLiNd4Cu octahedra, corners with four ONd4 tetrahedra, edges with two ONd4Cu2 octahedra, and edges with four ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–71°. In the twelfth O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu+2.17+ atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent ONd4Cu2 octahedra, corners with twelve ONd4 tetrahedra, edges with two equivalent ONd4Cu2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°.