Materials Data on Na2B5O11 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1723658· OSTI ID:1723658

Na2B5O11 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.79 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.72 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.72 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.79 Å. There are ten inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the second 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 1.46–1.50 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourth 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 fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.40 Å) B–O bond length. In the sixth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the seventh 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 eighth 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 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 1.46–1.50 Å. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees 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 one 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 one Na and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Na and two B atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Na and two B atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Na and two B atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Na and two B atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Na and one B atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two Na and two B atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to two Na and one B atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the twentieth O site, O is bonded in a single-bond geometry to one Na atom. In the twenty-first O site, O is bonded in a single-bond geometry to one Na atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two Na 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: 1723658
• Report Number(s): mp-1180492
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Na-O
Na2B5O11
crystal structure