Materials Data on Nd(ScSi)4 by Materials Project

Abstract

Nd(ScSi)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nd is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Nd–Si bond distances ranging from 2.93–3.24 Å. There are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.83 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.75–2.86 Å. In the third Sc site, Sc is bonded to six Si atoms to form a mixture of distorted face and corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.79–3.00 Å. In the fourth Sc site, Sc is bonded to six Si atoms to form a mixture of distorted face and corner-sharing ScSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Sc–Si bond distances ranging from 2.86–3.02 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one Nd, seven Sc, and one Si atom. The Si–Si bond length is 2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Nd, six Sc, and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to two equivalent Nd, five Sc, and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Nd, six Sc, and one Si atom.