Materials Data on Nd2Si2PbSe8 by Materials Project

Abstract

Nd2PbSi2Se8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.96–3.29 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.96–3.37 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.98–3.62 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.29–2.31 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are two shorter (2.29 Å) and two longer (2.30 Å) Si–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Nd3+, two equivalent Pb2+, and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Nd3+, one Pb2+, and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one Pb2+, and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom.