DOI: 10.17188/1652668
title: Materials Data on Nd6Cd5Si7 by Materials Project

description: Nd6Cd5Si7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.07–3.25 Å. In the second Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.05–3.19 Å. In the third Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.01–3.21 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.10–3.48 Å. In the fifth Nd3+ site, Nd3+ is bonded to six Si4- atoms to form distorted NdSi6 pentagonal pyramids that share corners with four equivalent NdSi6 pentagonal pyramids, corners with three equivalent CdSi4 tetrahedra, and edges with two equivalent NdSi6 pentagonal pyramids. There are a spread of Nd–Si bond distances ranging from 3.07–3.17 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.06–3.19 Å. There are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are two shorter (2.75 Å) and one longer (2.90 Å) Cd–Si bond lengths. In the second Cd2+ site, Cd2+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are two shorter (2.77 Å) and one longer (2.87 Å) Cd–Si bond lengths. In the third Cd2+ site, Cd2+ is bonded to four Si4- atoms to form CdSi4 tetrahedra that share corners with three equivalent NdSi6 pentagonal pyramids and corners with two equivalent CdSi4 tetrahedra. There are a spread of Cd–Si bond distances ranging from 2.67–2.85 Å. In the fourth Cd2+ site, Cd2+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are two shorter (2.76 Å) and one longer (2.81 Å) Cd–Si bond lengths. In the fifth Cd2+ site, Cd2+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are two shorter (2.77 Å) and one longer (2.88 Å) Cd–Si bond lengths. There are seven inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to five Nd3+, one Cd2+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.56 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to five Nd3+, three Cd2+, and one Si4- atom. The Si–Si bond length is 2.50 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five Nd3+, three Cd2+, and one Si4- atom. The Si–Si bond length is 2.49 Å. In the fourth Si4- site, Si4- is bonded in a 10-coordinate geometry to six Nd3+, one Cd2+, and three Si4- atoms. The Si–Si bond length is 2.81 Å. In the fifth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Nd3+, three Cd2+, and one Si4- atom. In the sixth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Nd3+, three Cd2+, and one Si4- atom. In the seventh Si4- site, Si4- is bonded in a 8-coordinate geometry to five Nd3+, two equivalent Cd2+, and one Si4- atom.