Materials Data on Np3S5 by Materials Project

Abstract

Np3S5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Np+3.33+ sites. In the first Np+3.33+ site, Np+3.33+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Np–S bond distances ranging from 2.78–2.99 Å. In the second Np+3.33+ site, Np+3.33+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Np–S bond distances ranging from 2.78–2.99 Å. In the third Np+3.33+ site, Np+3.33+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Np–S bond distances ranging from 2.78–2.99 Å. In the fourth Np+3.33+ site, Np+3.33+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Np–S bond distances ranging from 2.77–3.00 Å. In the fifth Np+3.33+ site, Np+3.33+ is bonded to seven S2- atoms to form distorted edge-sharing NpS7 pentagonal bipyramids. There are a spread of Np–S bond distances ranging from 2.66–2.82 Å. In the sixth Np+3.33+ site, Np+3.33+ is bonded to seven S2- atoms to form distorted edge-sharing NpS7 pentagonal bipyramids. There are a spread of Np–S bond distances ranging from 2.65–2.83 Å. In the seventh Np+3.33+ site, Np+3.33+ is bonded to seven S2- atoms to form distorted edge-sharing NpS7 pentagonal bipyramids. There are a spread of Np–S bond distances ranging from 2.64–2.82 Å. In the eighth Np+3.33+ site, Np+3.33+ is bonded to seven S2- atoms to form distorted edge-sharing NpS7 pentagonal bipyramids. There are a spread of Np–S bond distances ranging from 2.64–2.83 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 trigonal bipyramids that share corners with six SNp5 square pyramids, corners with four equivalent SNp5 trigonal bipyramids, corners with two equivalent SNp4 trigonal pyramids, edges with six SNp5 square pyramids, and edges with two equivalent SNp4 trigonal pyramids. In the second S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 trigonal bipyramids that share corners with six SNp5 square pyramids, corners with four equivalent SNp5 trigonal bipyramids, corners with four SNp4 trigonal pyramids, edges with six SNp5 square pyramids, and edges with two equivalent SNp4 trigonal pyramids. In the third S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 trigonal bipyramids that share corners with six SNp5 square pyramids, corners with four equivalent SNp5 trigonal bipyramids, corners with four SNp4 trigonal pyramids, edges with six SNp5 square pyramids, and edges with four SNp4 trigonal pyramids. In the fourth S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 trigonal bipyramids that share corners with six SNp5 square pyramids, corners with four equivalent SNp5 trigonal bipyramids, corners with two equivalent SNp4 trigonal pyramids, edges with six SNp5 square pyramids, and edges with four SNp4 trigonal pyramids. In the fifth S2- site, S2- is bonded to five Np+3.33+ atoms to form SNp5 square pyramids that share corners with four SNp5 square pyramids, corners with five SNp5 trigonal bipyramids, corners with eight SNp4 trigonal pyramids, edges with three SNp5 square pyramids, edges with two SNp5 trigonal bipyramids, and a faceface with one SNp5 square pyramid. In the sixth S2- site, S2- is bonded to five Np+3.33+ atoms to form SNp5 square pyramids that share corners with four SNp5 square pyramids, corners with five SNp5 trigonal bipyramids, corners with six SNp4 trigonal pyramids, edges with three SNp5 square pyramids, edges with two SNp5 trigonal bipyramids, edges with two equivalent SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid. In the seventh S2- site, S2- is bonded to five Np+3.33+ atoms to form SNp5 square pyramids that share corners with four SNp5 square pyramids, corners with five SNp5 trigonal bipyramids, corners with six SNp4 trigonal pyramids, edges with three SNp5 square pyramids, edges with two SNp5 trigonal bipyramids, edges with two equivalent SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid. In the eighth S2- site, S2- is bonded to five Np+3.33+ atoms to form SNp5 square pyramids that share corners with four SNp5 square pyramids, corners with five SNp5 trigonal bipyramids, corners with four SNp4 trigonal pyramids, edges with three SNp5 square pyramids, edges with two SNp5 trigonal bipyramids, edges with two equivalent SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Np+3.33+ atoms. In the tenth S2- site, S2- is bonded to four Np+3.33+ atoms to form distorted SNp4 trigonal pyramids that share corners with six SNp5 square pyramids, corners with two SNp5 trigonal bipyramids, corners with four SNp4 trigonal pyramids, edges with three SNp5 square pyramids, edges with two SNp5 trigonal bipyramids, and an edgeedge with one SNp4 trigonal pyramid. In the eleventh S2- site, S2- is bonded to four Np+3.33+ atoms to form distorted SNp4 trigonal pyramids that share corners with six SNp5 square pyramids, corners with two SNp5 trigonal bipyramids, corners with six SNp4 trigonal pyramids, edges with three SNp5 square pyramids, edges with two SNp5 trigonal bipyramids, and an edgeedge with one SNp4 trigonal pyramid. In the twelfth S2- site, S2- is bonded to four Np+3.33+ atoms to form distorted SNp4 trigonal pyramids that share corners with six SNp5 square pyramids, corners with two SNp5 trigonal bipyramids, corners with four SNp4 trigonal pyramids, edges with three SNp5 square pyramids, and edges with two SNp5 trigonal bipyramids. In the thirteenth S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 square pyramids that share corners with eight SNp5 square pyramids, a cornercorner with one SNp5 trigonal bipyramid, corners with four SNp4 trigonal pyramids, an edgeedge with one SNp5 square pyramid, edges with four SNp5 trigonal bipyramids, edges with two equivalent SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid. In the fourteenth S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 square pyramids that share corners with eight SNp5 square pyramids, a cornercorner with one SNp5 trigonal bipyramid, corners with two equivalent SNp4 trigonal pyramids, an edgeedge with one SNp5 square pyramid, edges with four SNp5 trigonal bipyramids, edges with two equivalent SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid. In the fifteenth S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 square pyramids that share corners with eight SNp5 square pyramids, a cornercorner with one SNp5 trigonal bipyramid, corners with two equivalent SNp4 trigonal pyramids, an edgeedge with one SNp5 square pyramid, edges with four SNp5 trigonal bipyramids, edges with four SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid. In the sixteenth S2- site, S2- is bonded to five Np+3.33+ atoms to form distorted SNp5 square pyramids that share corners with eight SNp5 square pyramids, a cornercorner with one SNp5 trigonal bipyramid, corners with four SNp4 trigonal pyramids, an edgeedge with one SNp5 square pyramid, edges with four SNp5 trigonal bipyramids, edges with four SNp4 trigonal pyramids, and a faceface with one SNp5 square pyramid.