Materials Data on Tb8Se15 by Materials Project
Tb8Se15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty-eight inequivalent Tb+3.75+ sites. In the first Tb+3.75+ site, Tb+3.75+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.87–3.44 Å. In the second Tb+3.75+ site, Tb+3.75+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.89–3.30 Å. In the third Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.86–3.13 Å. In the fourth Tb+3.75+ site, Tb+3.75+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.94–3.15 Å. In the fifth Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.91–3.11 Å. In the sixth Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.89–3.16 Å. In the seventh Tb+3.75+ site, Tb+3.75+ is bonded in a distorted pentagonal bipyramidal geometry to seven Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.86–3.17 Å. In the eighth Tb+3.75+ site, Tb+3.75+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.80–3.41 Å. In the ninth Tb+3.75+ site, Tb+3.75+ is bonded to seven Se2- atoms to form distorted edge-sharing TbSe7 pentagonal bipyramids. There are a spread of Tb–Se bond distances ranging from 2.84–3.05 Å. In the tenth Tb+3.75+ site, Tb+3.75+ is bonded to seven Se2- atoms to form distorted edge-sharing TbSe7 pentagonal bipyramids. There are a spread of Tb–Se bond distances ranging from 2.82–3.00 Å. In the eleventh Tb+3.75+ site, Tb+3.75+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.91–3.30 Å. In the twelfth Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.82–3.19 Å. In the thirteenth Tb+3.75+ site, Tb+3.75+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.84–3.31 Å. In the fourteenth Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.85–3.10 Å. In the fifteenth Tb+3.75+ site, Tb+3.75+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.87–3.23 Å. In the sixteenth Tb+3.75+ site, Tb+3.75+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.87–3.14 Å. In the seventeenth Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.16 Å. In the eighteenth Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.89–3.14 Å. In the nineteenth Tb+3.75+ site, Tb+3.75+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.86–3.40 Å. In the twentieth Tb+3.75+ site, Tb+3.75+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.11 Å. In the twenty-first Tb+3.75+ site, Tb+3.75+ is bonded to seven Se2- atoms to form distorted edge-sharing TbSe7 pentagonal bipyramids. There are a spread of Tb–Se bond distances ranging from 2.88–3.03 Å. In the twenty-second Tb+3.75+ site, Tb+3.75+ is bonded to seven Se2- atoms to form distorted edge-sharing TbSe7 pentagonal bipyramids. There are a spread of Tb–Se bond distances ranging from 2.88–3.01 Å. In the twenty-third Tb+3.75+ site, Tb+3.75+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.82–3.16 Å. In the twenty-fourth Tb+3.75+ site, Tb+3.75+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.85–3.20 Å. In the twenty-fifth Tb+3.75+ site, Tb+3.75+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.93–3.26 Å. In the twenty-sixth Tb+3.75+ site, Tb+3.75+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.90–3.21 Å. In the twenty-seventh Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.83–3.31 Å. In the twenty-eighth Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.89–3.31 Å. In the twenty-ninth Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.78–3.02 Å. In the thirtieth Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.77–3.13 Å. In the thirty-first Tb+3.75+ site, Tb+3.75+ is bonded in a distorted pentagonal pyramidal geometry to six Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.82–2.92 Å. In the thirty-second Tb+3.75+ site, Tb+3.75+ is bonded in a distorted pentagonal pyramidal geometry to six Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.85–2.92 Å. In the thirty-third Tb+3.75+ site, Tb+3.75+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.30 Å. In the thirty-fourth Tb+3.75+ site, Tb+3.75+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.16 Å. In the thirty-fifth Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.86–3.32 Å. In the thirty-sixth Tb+3.75+ site, Tb+3.75+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.75–3.15 Å. In the thirty-seventh Tb+3.75+ site, Tb+3.75+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.06 Å. In the thirty-eighth Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.73–3.24 Å. In the thirty-ninth Tb+3.75+ site, Tb+3.75+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.90–3.40 Å. In the fortieth Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.92–3.07 Å. In the forty-first Tb+3.75+ site, Tb+3.75+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.42 Å. In the forty-second Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.90–3.03 Å. In the forty-third Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.87–3.16 Å. In the forty-fourth Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.85–3.17 Å. In the forty-fifth Tb+3.75+ site, Tb+3.75+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.80–3.44 Å. In the forty-sixth Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.77–3.24 Å. In the forty-seventh Tb+3.75+ site, Tb+3.75+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.79–3.13 Å. In the forty-eighth Tb+3.75+ site, Tb+3.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.15 Å. There are ninety inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Tb+3.75+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Tb+3.75+ atoms. In the third Se2- site, Se2- is bonded to five Tb+3.75+ atoms to form a mixture of distorted edge and corner-sharing SeTb5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Tb+3.75+ atoms to form a mixture of distorted edge and corner-sharing SeTb5 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tb+3.75+ atoms. In the sixth Se2- site, Se2- is bonded to five Tb+3.75+ atoms to form distorted SeTb5 trigonal bipyramids that share a cornercorner with one SeTb5 trigonal bipyramid, an edgeedge with one SeTb5 square pyramid, edges with three SeTb5 trigonal bipyramids, and edges with two SeTb4 trigonal pyramids. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tb+3.75+ atoms. In the eighth Se2- site, Se2- is bonded to five Tb+3.75+ atoms to form a mixture of distorted edge and corner-sharing SeTb5 trigonal bipyramids. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to five Tb+3.75+ atoms. In the tenth Se2- site, Se2- is bonded to five Tb+3.75+ atoms to form distorted SeTb5 trigonal bipyramids that share a cornercorner with one SeTb5 trigonal bipyramid, corners with two SeTb4 trigonal pyramids, an edgeedge with one SeTb5 square pyramid, edges with three SeTb5 trigonal bipyramids, and an edgeedge with one SeTb4 trigonal pyramid. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tb+3.75+ atoms. In the twelfth Se2- site, Se2- is bonded to five Tb+3.75+ atoms to form distorted SeTb5 trigonal bipyramids that share a cornercorner with one SeTb4 tetrahedra, a cornercorner with one SeTb5 trigonal bipyramid, and edges with five SeTb5 trigonal bipyramids. In the thirteenth Se2- site, Se2- is bonded to five Tb+3.75+ atoms to form distorted SeTb5 trigonal bipyramids that share corners with two SeTb5 trigonal bipyramids, an edgeedge with one SeTb4 tetrahedra, and edges with four SeTb5 trigonal bipyramids. In the fourteenth Se2- site, Se2- is bonded to four Tb+3.75+ atoms to form distorted SeTb4 trigonal pyramids that share a cornercorner with one SeTb5 square pyramid, a cornercorner with one SeTb4 trigonal pyramid, edges with three SeTb5 trigonal bipyramids, and an edgeedge with one SeTb4 trigonal pyramid. In the fifteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to four Tb+3.75+ and one Se2- atom. The Se–Se bond length is 2.46 Å. In the sixteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tb+3.75+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Tb+3.75+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tb+3.75+ and one Se2- atom. The Se–Se bond length is 2.49 Å. In the nineteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Tb+3.75+ atoms. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Tb+3.75+ atoms. In the twenty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Tb+3.75+ atoms. In the twenty-second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Tb+3.75+ and one Se2- atom. In the twenty-third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb+3.75+ atoms. In the twenty-fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Tb+3.75+ and one Se2- atom. The Se–Se bon
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1284075
- Report Number(s):
- mp-685031
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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