Materials Data on K57Se34 by Materials Project

Dataset · Fri Oct 18 00:00:00 EDT 2013

DOI:https://doi.org/10.17188/1284094· OSTI ID:1284094

The Materials Project

K57Se34 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifty-seven inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.71 Å. In the second K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.20–3.52 Å. In the third K site, K is bonded in a 4-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.44–3.86 Å. In the fourth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.30–3.50 Å. In the fifth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.37–3.63 Å. In the sixth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.34–3.63 Å. In the seventh K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.20–3.29 Å. In the eighth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.23–3.28 Å. In the ninth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.39–3.78 Å. In the tenth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.20–3.76 Å. In the eleventh K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.32–3.73 Å. In the twelfth K site, K is bonded in a trigonal non-coplanar geometry to three Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.26 Å. In the thirteenth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.24–3.64 Å. In the fourteenth K site, K is bonded in a distorted square co-planar geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.34 Å. In the fifteenth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.27 Å. In the sixteenth K site, K is bonded in a 4-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.30–3.95 Å. In the seventeenth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.18–3.31 Å. In the eighteenth K site, K is bonded in a 5-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.45–3.83 Å. In the nineteenth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.14–3.72 Å. In the twentieth K site, K is bonded in a 5-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.41–3.90 Å. In the twenty-first K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.71 Å. In the twenty-second K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.42–3.65 Å. In the twenty-third K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.42–3.63 Å. In the twenty-fourth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.27 Å. In the twenty-fifth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.40–3.75 Å. In the twenty-sixth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.39–3.67 Å. In the twenty-seventh K site, K is bonded in a 5-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.44–3.83 Å. In the twenty-eighth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.68 Å. In the twenty-ninth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.41–3.60 Å. In the thirtieth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.70 Å. In the thirty-first K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.23–3.26 Å. In the thirty-second K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.41–3.65 Å. In the thirty-third K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.41–3.63 Å. In the thirty-fourth K site, K is bonded in a distorted tetrahedral geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.26 Å. In the thirty-fifth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.71 Å. In the thirty-sixth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.42–3.61 Å. In the thirty-seventh K site, K is bonded in a 5-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.44–3.82 Å. In the thirty-eighth K site, K is bonded in a 5-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.46–3.83 Å. In the thirty-ninth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.41–3.61 Å. In the fortieth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.70 Å. In the forty-first K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.26 Å. In the forty-second K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.40–3.64 Å. In the forty-third K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.42–3.64 Å. In the forty-fourth K site, K is bonded in a distorted tetrahedral geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.26 Å. In the forty-fifth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.68 Å. In the forty-sixth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.42–3.59 Å. In the forty-seventh K site, K is bonded in a 5-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.45–3.83 Å. In the forty-eighth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.41–3.54 Å. In the forty-ninth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.26 Å. In the fiftieth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.41–3.64 Å. In the fifty-first K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.40–3.69 Å. In the fifty-second K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.68 Å. In the fifty-third K site, K is bonded in a 5-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.42–3.91 Å. In the fifty-fourth K site, K is bonded in a 5-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.45–3.83 Å. In the fifty-fifth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.25 Å. In the fifty-sixth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.39–3.69 Å. In the fifty-seventh K site, K is bonded in a 5-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.45–3.84 Å. There are thirty-four inequivalent Se sites. In the first Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. The Se–Se bond length is 2.67 Å. In the second Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. In the third Se site, Se is bonded in a 9-coordinate geometry to nine K atoms. In the fourth Se site, Se is bonded in a 8-coordinate geometry to eight K atoms. In the fifth Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. The Se–Se bond length is 2.87 Å. In the sixth Se site, Se is bonded in a 9-coordinate geometry to nine K atoms. In the seventh Se site, Se is bonded in a 8-coordinate geometry to eight K atoms. In the eighth Se site, Se is bonded in a 7-coordinate geometry to seven K atoms. In the ninth Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. The Se–Se bond length is 2.47 Å. In the tenth Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. The Se–Se bond length is 2.47 Å. In the eleventh Se site, Se is bonded in a 7-coordinate geometry to seven K atoms. In the twelfth Se site, Se is bonded in a 9-coordinate geometry to nine K atoms. In the thirteenth Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. In the fourteenth Se site, Se is bonded in a 10-coordinate geometry to ten K atoms. In the fifteenth Se site, Se is bonded in a 10-coordinate geometry to ten K atoms. In the sixteenth Se site, Se is bonded in a 7-coordinate geometry to seven K atoms. In the seventeenth Se site, Se is bonded in a 9-coordinate geometry to nine K atoms. In the eighteenth Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. In the nineteenth Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. In the twentieth Se site, Se is bonded in a 10-coordinate geometry to ten K atoms. In the twenty-first Se site, Se is bonded in a 10-coordinate geometry to ten K atoms. In the twenty-second Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. The Se–Se bond length is 2.47 Å. In the twenty-third Se site, Se is bonded in a 10-coordinate geometry to ten K atoms. In the twenty-fourth Se site, Se is bonded in a 10-coordinate geometry to ten K atoms. In the twenty-fifth Se site, Se is bonded in a 10-coordinate geometry to ten K atoms. In the twenty-sixth Se site, Se is bonded in a 10-coordinate geometry to ten K atoms. In the twenty-seventh Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. The Se–Se bond length is 2.47 Å. In the twenty-eighth Se site, Se is bonded in a 9-coordinate geometry to nine K atoms. In the twenty-ninth Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. In the thirtieth Se site, Se is bonded in a 10-coordinate geometry to ten K atoms. In the thirty-first Se site, Se is bonded in a 10-coordinate geometry to ten K atoms. In the thirty-second Se site, Se is bonded in a 9-coordinate geometry to nine K atoms. In the thirty-third Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. In the thirty-fourth Se site, Se is bonded in a 9-coordinate geometry to nine K atoms.

• 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: 1284094
• Report Number(s): mp-685089
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
K57Se34
K-Se