Materials Data on Na12B26O45 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1746908· OSTI ID:1746908

Na12B26O45 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.63 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.84 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.85 Å. In the fourth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.78 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.52 Å. In the sixth Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.84 Å. There are thirteen inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the seventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the eighth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the ninth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the eleventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the twelfth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the thirteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded to two Na and two B atoms to form distorted corner-sharing ONa2B2 tetrahedra. In the second O site, O is bonded in a 2-coordinate geometry to two Na and two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two Na and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Na and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and two B atoms. In the ninth O site, O is bonded to two Na and two B atoms to form distorted corner-sharing ONa2B2 tetrahedra. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na and two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two Na and two B atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and two B atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two B atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Na and two B atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent B atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and two B atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Na and two B atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two B atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to two Na and two B atoms. In the twenty-first O site, O is bonded to two Na and two B atoms to form distorted corner-sharing ONa2B2 tetrahedra. In the twenty-second O site, O is bonded in a 2-coordinate geometry to two Na and two B atoms. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two B atoms.

• 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: 1746908
• Report Number(s): mp-1180708
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Na-O
Na12B26O45
crystal structure