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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2B4O11 by Materials Project

Na2B4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.95 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.82 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 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 1.44–1.51 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 1.46–1.49 Å. 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 1.36–1.39 Å. There are eleven 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 distorted bent 120 degrees geometry to one Na and two equivalent O atoms. There is one shorter (1.23 Å) and one longer (1.98 Å) O–O bond length. In the third O site, O is bonded in a 4-coordinate geometry to two Na and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na and one B atom. In the sixth O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the seventh O site, O is bonded in a single-bond geometry to one B atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two equivalent O atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one 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 distorted bent 120 degrees geometry to one Na and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2B4O11 by Materials Project

Na2B4O11 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.88 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.87 Å. In the third Na site, Na is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.62 Å. There are four 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 1.34–1.39 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 1.32–1.43 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Na and one O atom. The O–O bond length is 1.24 Å. 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 1-coordinate geometry to two Na and one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na and one B atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Na atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Na and one B atom. In the ninth O site, O is bonded in a single-bond geometry to one Na atom. In the tenth O site, O is bonded in a linear geometry to two equivalent B atoms. In the eleventh O site, O is bonded in a linear geometry to two equivalent B atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2B4O11 by Materials Project

(NaB2O5)4O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one NaB2O5 framework. In the NaB2O5 framework, there are two 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 2.30–2.59 Å. In the second 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 2.27–2.57 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. 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 1.45–1.50 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 1.45–1.49 Å. 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 1.36–1.39 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na and two B atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a 4-coordinate geometry to two Na and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one B atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one B atom. In the seventh O site, O is bonded in a water-like geometry to one Na and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and two B atoms.

36 MATERIALS SCIENCE↗