Materials Data on Nd5S9 by Materials Project
Nd5S9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.00 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded in a 9-coordinate geometry to nine S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.05 Å. In the third Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.02 Å. In the fourth Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.11 Å. In the fifth Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.12 Å. There are ten inequivalent S+1.56- sites. In the first S+1.56- site, S+1.56- is bonded in a 4-coordinate geometry to four Nd+2.80+ atoms. In the second S+1.56- site, S+1.56- is bonded in a 4-coordinate geometry to four Nd+2.80+ atoms. In the third S+1.56- site, S+1.56- is bonded in a 8-coordinate geometry to four Nd+2.80+ and four S+1.56- atoms. There are a spread of S–S bond distances ranging from 2.49–2.77 Å. In the fourth S+1.56- site, S+1.56- is bonded to five Nd+2.80+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the fifth S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to five Nd+2.80+ atoms. In the sixth S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to five Nd+2.80+ atoms. In the seventh S+1.56- site, S+1.56- is bonded to five Nd+2.80+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the eighth S+1.56- site, S+1.56- is bonded to five Nd+2.80+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the ninth S+1.56- site, S+1.56- is bonded in a 6-coordinate geometry to four Nd+2.80+ and two equivalent S+1.56- atoms. In the tenth S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to four Nd+2.80+ and one S+1.56- atom.