Materials Data on K3Na(B3O5)4 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1713910· OSTI ID:1713910

K3Na(B3O5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.99 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.96 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.45 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.96 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.39 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.42 Å. In the seventh K1+ site, K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.40 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.41 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.52–2.84 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.88 Å. There are thirty-six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the sixteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the seventeenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the eighteenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the nineteenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) B–O bond length. In the twentieth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the twenty-first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twenty-second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twenty-third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twenty-fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twenty-fifth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the twenty-sixth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the twenty-seventh B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the twenty-eighth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the twenty-ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the thirtieth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the thirty-first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the thirty-second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the thirty-third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the thirty-fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the thirty-fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the thirty-sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ and two B3+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Na1+, and two B3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and two B3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the forty-first

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1713910
• Report Number(s): mp-1224582
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-K-Na-O
K3Na(B3O5)4
crystal structure