DOE OSTI2020
Pr6MnS10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.36 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.32 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.25 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.24 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.27 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.80–3.21 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.27 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.27 Å. In the ninth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.33 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.25 Å. In the eleventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.81–3.17 Å. In the twelfth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.13 Å. In the thirteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.31 Å. In the fourteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.11 Å. In the fifteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.11 Å. In the sixteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.23 Å. In the seventeenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.80–3.36 Å. In the eighteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.21 Å. In the nineteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.17 Å. In the twentieth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.80–3.22 Å. In the twenty-first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.17 Å. In the twenty-second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.26 Å. In the twenty-third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.26 Å. In the twenty-fourth Pr3+ site, Pr3+ is bonded in a distorted hexagonal bipyramidal geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.16 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Mn–S bond distances ranging from 2.55–3.24 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.49–3.27 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mn–S bond distances ranging from 2.51–3.06 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Mn–S bond distances ranging from 2.48–2.98 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Pr3+ and two Mn2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Pr3+ and two Mn2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Pr3+ and two Mn2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Pr3+ and two Mn2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to four Pr3+ and two Mn2+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Pr3+ and two Mn2+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the eighteenth S2- site, S2- is bonded to five Pr3+ atoms to form distorted SPr5 square pyramids that share corners with two equivalent SPr5 square pyramids, a cornercorner with one SPr5 trigonal bipyramid, an edgeedge with one SPr5 square pyramid, and edges with four SPr4Mn trigonal bipyramids. In the nineteenth S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the twentieth S2- site, S2- is bonded to five Pr3+ atoms to form distorted SPr5 square pyramids that share corners with two equivalent SPr5 square pyramids, corners with three SPr4Mn trigonal bipyramids, an edgeedge with one SPr5 square pyramid, edges with two SPr5 trigonal bipyramids, and a faceface with one SPr5 trigonal bipyramid. In the twenty-first S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom. In the twenty-second S2- site, S2- is bonded to four Pr3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing SPr4Mn trigonal bipyramids. In the twenty-third S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the twenty-fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the twenty-sixth S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SPr5 square pyramids. In the twenty-seventh S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SPr5 square pyramids. In the twenty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the twenty-ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the thirtieth S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SPr5 square pyramids. In the thirty-first S2- site, S2- is bonded to five Pr3+ atoms to form distorted SPr5 trigonal bipyramids that share corners with three SPr4Mn trigonal bipyramids, edges with three SPr5 square pyramids, an edgeedge with one SPr5 trigonal bipyramid, and a faceface with one SPr5 square pyramid. In the thirty-second S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the thirty-third S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the thirty-fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom. In the thirty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the thirty-sixth S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SPr5 square pyramids. In the thirty-seventh S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SPr5 square pyramids. In the thirty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the thirty-ninth S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SPr5 square pyramids. In the fortieth S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom.