Materials Data on Ce5Nd5Si6 by Materials Project

Abstract

Nd5Ce5Si6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted trigonal bipyramidal geometry to five Si atoms. There are a spread of Nd–Si bond distances ranging from 3.05–3.19 Å. In the second Nd site, Nd is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Nd–Si bond distances ranging from 3.01–3.19 Å. In the third Nd site, Nd is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Nd–Si bond distances ranging from 3.02–3.18 Å. In the fourth Nd site, Nd is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Nd–Si bond distances ranging from 3.03–3.23 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Ce–Si bond distances ranging from 3.09–3.69 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ce–Si bond distances ranging from 3.01–3.19 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ce–Si bond distances ranging from 3.01–3.17 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Nd, four Ce, and one Si atom. The Si–Si bond length is 2.51 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three Nd, five Ce, and one Si atom. The Si–Si bond length is 2.49 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to four Nd, four Ce, and one Si atom. In the fourth Si site, Si is bonded in a 10-coordinate geometry to five Nd and five Ce atoms.