Materials Data on Nd6Nb5S16 by Materials Project

Abstract

Nd6Nb5S16 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.14 Å. In the second Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share corners with three equivalent NdS7 pentagonal bipyramids, corners with four NbS6 pentagonal pyramids, edges with two equivalent NdS7 pentagonal bipyramids, and an edgeedge with one NbS6 pentagonal pyramid. There are a spread of Nd–S bond distances ranging from 2.87–3.00 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.87–2.99 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.21 Å. There are six inequivalent Nb+2.80+ sites. In the first Nb+2.80+ site, Nb+2.80+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with two equivalent NdS7 pentagonal bipyramids and edges with six NbS6 pentagonal pyramids. There are two shorter (2.50 Å) and four longer (2.51 Å) Nb–S bond lengths. In the second Nb+2.80+ site, Nb+2.80+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent NdS7 pentagonal bipyramids and edges with six NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the third Nb+2.80+ site, Nb+2.80+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.50 Å) and four longer (2.51 Å) Nb–S bond lengths. In the fourth Nb+2.80+ site, Nb+2.80+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent NdS7 pentagonal bipyramids and edges with six NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.51 Å) Nb–S bond lengths. In the fifth Nb+2.80+ site, Nb+2.80+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.53 Å. In the sixth Nb+2.80+ site, Nb+2.80+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.47 Å) and four longer (2.50 Å) Nb–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Nd3+ and three Nb+2.80+ atoms. In the second S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with four SNd5 trigonal bipyramids, corners with two equivalent SNdNb3 trigonal pyramids, and edges with eight SNd5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with four SNd5 trigonal bipyramids, corners with two SNdNb3 trigonal pyramids, and edges with eight SNd5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to one Nd3+ and three Nb+2.80+ atoms to form distorted SNdNb3 trigonal pyramids that share corners with five SNd5 trigonal bipyramids and a faceface with one SNdNb3 trigonal pyramid. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Nd3+ and three Nb+2.80+ atoms. In the sixth S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with four SNd5 trigonal bipyramids, corners with three equivalent SNdNb3 trigonal pyramids, and edges with eight SNd5 trigonal bipyramids. In the seventh S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with four SNd5 trigonal bipyramids, corners with three SNdNb3 trigonal pyramids, and edges with eight SNd5 trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two Nd3+ and three Nb+2.80+ atoms. In the ninth S2- site, S2- is bonded to one Nd3+ and three Nb+2.80+ atoms to form distorted SNdNb3 trigonal pyramids that share corners with five SNd5 trigonal bipyramids, corners with four equivalent SNdNb3 trigonal pyramids, and a faceface with one SNdNb3 trigonal pyramid. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two Nd3+ and three Nb+2.80+ atoms.