Title: Materials Data on Dy(CrS2)3 by Materials Project

Abstract

Dy(CrS2)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.79–2.89 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.78–3.02 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.78–3.05 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.79–2.86 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.79–2.86 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.78–3.03 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eightmore » S2- atoms. There are a spread of Dy–S bond distances ranging from 2.78–3.05 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.79–2.89 Å. There are twenty-four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Cr–S bond distances ranging from 2.37–2.50 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Cr–S bond distances ranging from 2.33–2.48 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Cr–S bond distances ranging from 2.34–2.56 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Cr–S bond distances ranging from 2.36–2.54 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Cr–S bond distances ranging from 2.36–2.53 Å. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Cr–S bond distances ranging from 2.37–2.49 Å. In the seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Cr–S bond distances ranging from 2.37–2.44 Å. In the eighth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Cr–S bond distances ranging from 2.37–2.49 Å. In the ninth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Cr–S bond distances ranging from 2.37–2.48 Å. In the tenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Cr–S bond distances ranging from 2.36–2.53 Å. In the eleventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Cr–S bond distances ranging from 2.36–2.52 Å. In the twelfth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Cr–S bond distances ranging from 2.35–2.55 Å. In the thirteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Cr–S bond distances ranging from 2.35–2.55 Å. In the fourteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Cr–S bond distances ranging from 2.37–2.44 Å. In the fifteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Cr–S bond distances ranging from 2.37–2.44 Å. In the sixteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Cr–S bond distances ranging from 2.37–2.44 Å. In the seventeenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are five shorter (2.41 Å) and one longer (2.43 Å) Cr–S bond lengths. In the eighteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Cr–S bond distances ranging from 2.37–2.50 Å. In the nineteenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Cr–S bond distances ranging from 2.34–2.56 Å. In the twentieth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Cr–S bond distances ranging from 2.36–2.53 Å. In the twenty-first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Cr–S bond distances ranging from 2.33–2.48 Å. In the twenty-second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Cr–S bond distances ranging from 2.36–2.54 Å. In the twenty-third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Cr–S bond distances ranging from 2.37–2.50 Å. In the twenty-fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Cr–S bond distances ranging from 2.40–2.43 Å. There are forty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded to one Dy3+ and three Cr3+ atoms to form distorted SDyCr3 trigonal pyramids that share corners with three SDy2Cr3 trigonal bipyramids, corners with four SDyCr3 trigonal pyramids, an edgeedge with one SDy2Cr3 square pyramid, an edgeedge with one SDy2Cr3 trigonal bipyramid, and an edgeedge with one SDyCr3 trigonal pyramid. In the second S2- site, S2- is bonded to one Dy3+ and three Cr3+ atoms to form distorted SDyCr3 trigonal pyramids that share corners with seven SDyCr3 trigonal pyramids, an edgeedge with one SDy2Cr3 square pyramid, an edgeedge with one SDy2Cr3 trigonal bipyramid, and edges with two SDyCr3 trigonal pyramids. In the third S2- site, S2- is bonded to one Dy3+ and three Cr3+ atoms to form distorted SDyCr3 trigonal pyramids that share corners with two SDy2Cr3 trigonal bipyramids, corners with eight SDyCr3 trigonal pyramids, an edgeedge with one SDy2Cr3 trigonal bipyramid, and an edgeedge with one SDyCr3 trigonal pyramid. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Dy3+ and three Cr3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two Dy3+ and three Cr3+ atoms. In the sixth S2- site, S2- is bonded to two Dy3+ and three Cr3+ atoms to form distorted SDy2Cr3 trigonal bipyramids that share corners with two SDy2Cr3 trigonal bipyramids, corners with four SDyCr3 trigonal pyramids, an edgeedge with one SDy2Cr3 square pyramid, an edgeedge with one SDy2Cr3 trigonal bipyramid, and edges with three SDyCr3 trigonal pyramids. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two Dy3+ and three Cr3+ atoms. In the ninth S2- site, S2- is bonded to two Dy3+ and three Cr3+ atoms to form distorted SDy2Cr3 square pyramids that share a cornercorner with one SDy2Cr3 trigonal bipyramid, corners with three SDyCr3 trigonal pyramids, edges with three SDy2Cr3 trigonal bipyramids, and edges with four SDyCr3 trigonal pyramids. In the tenth S2- site, S2- is bonded in a distorted trigonal planar geometry to three Cr3+ atoms. In the eleventh S2- site, S2- is bonded to one Dy3+ and three Cr3+ atoms to form distorted SDyCr3 trigonal pyramids that share a cornercorner with one SDy2Cr3 square pyramid, corners with three SDy2Cr3 trigonal bipyramids, corners with four SDyCr3 trigonal pyramids, and edges with two SDy2Cr3 trigonal bipyramids. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to two Dy3+ and three Cr3+ atoms. In the thirteenth S2- site, S2- is bonded to one Dy3+ and three Cr3+ atoms to form distorted SDyCr3 trigonal pyramids that share corners with seven SDyCr3 trigonal pyramids, an edgeedge with one SDy2Cr3 trigonal bipyramid, and an edgeedge with one SDyCr3 trigonal pyramid. In the fourteenth S2- site, S2- is bonded to two Dy3+ and three Cr3+ atoms to form distorted SDy2Cr3 trigonal bipyramids that share corners with two SDy2Cr3 trigonal bipyramids, corners with four SDyCr3 trigonal pyramids, an edgeedge with one SDy2Cr3 square pyramid, an edgeedge with one SDy2Cr3 trigonal bipyramid, and edges with three SDyCr3 trigonal pyramids. In the fifteenth S2- site, S2- is bonded to one Dy3+ and three Cr3+ atoms to form distorted SDyCr3 trigonal pyramids that share corners with seven SDyCr3 trigonal pyramids, an edgeedge with one SDy2Cr3 square pyramid, an edgeedge with one SDy2Cr3 trigonal bipyramid, and edges with two SDyCr3 trigonal pyramids. In the sixteenth S2- site, S2- is bonded to one Dy3+ and three Cr3+ atoms to form distorted SDyCr3 trigonal pyramids that share corners with seven SDyCr3 trigonal pyramids, an edgeedge with one SDy2Cr3 square pyramid, an edgeedge with one SDy2Cr3 trigonal bipyramid, and edges with two SDyCr3 trigonal pyramids. In the seventeenth S2- site, S2- is bonded to one Dy3+ and three Cr3+ atoms to form distorted SDyCr3 trigonal pyramids that share corners with two SDy2Cr3 square pyramids, corners with two SDy2Cr3 trigonal bipyramids, corners with five SDyCr3 trigonal pyramids, and edges with two SDy2Cr3 trigonal bipyramids. In the eighteenth S2- site, S2- is bonded to one Dy3+ and three Cr3+ atoms to form distorted SDyCr3 trigonal pyramids that share corners with two SDy2Cr3 square pyramids, corners with two SDy2Cr3 trigonal bipyramids, corners with five SDyCr3 trigonal pyramids, and edges with two SDy2Cr3 trigonal bipyramids. In the nineteenth S2- site, S2- is bonded to one Dy3+ and three Cr3+ atoms to form distorted SDyCr3 trigonal pyramids that s« less

Authors:

The Materials Project

Publication Date:

Wed Mar 04 00:00:00 EST 2015

Other Number(s):

mp-532220

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Dy(CrS2)3; Cr-Dy-S

OSTI Identifier:

1263382

DOI:

https://doi.org/10.17188/1263382