Title: Materials Data on Tb6CdS10 by Materials Project

Abstract

Tb6CdS10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.06 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.15 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.18 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.27 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.19 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.69–3.25 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eightmore » S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.21 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.15 Å. In the ninth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.20 Å. In the tenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.05 Å. In the eleventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.22 Å. In the twelfth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.70–3.09 Å. In the thirteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.10 Å. In the fourteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.07 Å. In the fifteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.08 Å. In the sixteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.30 Å. In the seventeenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.19 Å. In the eighteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.21 Å. In the nineteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.70–3.19 Å. In the twentieth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.13 Å. In the twenty-first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.12 Å. In the twenty-second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.25 Å. In the twenty-third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.20 Å. In the twenty-fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.14 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cd–S bond distances ranging from 2.67–3.22 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cd–S bond distances ranging from 2.59–3.19 Å. In the third Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cd–S bond distances ranging from 2.65–3.20 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cd–S bond distances ranging from 2.67–3.31 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Tb3+ and one Cd2+ atom. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Tb3+ and one Cd2+ atom. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the seventeenth S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted trigonal bipyramidal geometry to four Tb3+ and one Cd2+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the twentieth S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the twenty-first S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 square pyramids that share corners with two equivalent STb5 trigonal bipyramids, an edgeedge with one STb5 trigonal bipyramid, and a faceface with one STb4Cd square pyramid. In the twenty-second S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the twenty-third S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 square pyramids that share corners with five STb5 square pyramids, corners with three equivalent STb4Cd trigonal bipyramids, an edgeedge with one STb5 square pyramid, and faces with two STb5 square pyramids. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Tb3+ and one Cd2+ atom. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the twenty-sixth S2- site, S2- is bonded to four Tb3+ and one Cd2+ atom to form a mixture of distorted face and edge-sharing STb4Cd square pyramids. In the twenty-seventh S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 square pyramids that share corners with two equivalent STb5 square pyramids, a cornercorner with one STb4Cd trigonal bipyramid, edges with four STb5 square pyramids, an edgeedge with one STb4Cd trigonal bipyramid, and a faceface with one STb5 square pyramid. In the twenty-eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the twenty-ninth S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted face, edge, and corner-sharing STb5 square pyramids. In the thirtieth S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted edge and corner-sharing STb5 trigonal bipyramids. In the thirty-first S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the thirty-second S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the thirty-third S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the thirty-fourth S2- site, S2- is bonded to four Tb3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing STb4Cd trigonal bipyramids. In the thirty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the thirty-sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the thirty-seventh S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 square pyramids that share corners with seven STb5 square pyramids, edges with two STb5 square pyramids, an edgeedge with one STb4Cd trigonal bipyramid, and a faceface with one STb5 square pyramid. In the thirty-eighth S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted face, edge, and corner-sharing STb5 square pyramids. In the thirty-ninth S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the fortieth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom.« less

Authors:

The Materials Project

Publication Date:

Fri May 29 00:00:00 EDT 2020

Other Number(s):

mp-530870

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; Tb6CdS10; Cd-S-Tb

OSTI Identifier:

1263273

DOI:

https://doi.org/10.17188/1263273