Materials Data on NdPS4 by Materials Project

Kristin Persson
NdPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd 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 S2- atoms. There are four shorter (2.93 Å) and four longer (3.05 Å) Nd–S bond lengths. In the second Nd3+ site, Nd3+ is bonded to eight S2- atoms to form distorted NdS8 hexagonal bipyramids that share edges with four...
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