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DOE OSTI2020

Materials Data on Na3B5(HO5)2 by Materials Project

Na3B5(HO5)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four BO4 tetrahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.65 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.52 Å) and one longer (2.66 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.36–2.57 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two BO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 1-coordinate geometry to one Na1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, two B3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10B18H6O35 by Materials Project

Na10B18H6O35 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.44 Å) and one longer (2.65 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.29–2.75 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.53 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–3.05 Å. In the fifth 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 2.33–2.86 Å. In the sixth 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 2.30–2.93 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.39 Å. There are a spread of Na–O bond distances ranging from 2.41–2.72 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (2.35 Å) and one longer (2.41 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.43–2.85 Å. In the ninth 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 2.28–2.79 Å. In the tenth 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 2.35–2.61 Å. There are eighteen inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- 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 third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the 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 1.35–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 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 1.36–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.42 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the eleventh B3+ site, B3+ is bonded to four O2- 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 twelfth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fourteenth 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 fifteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the sixteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the seventeenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the eighteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.36 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. There are thirty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+, one B3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one B3+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and two H1+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one B3+, and one H1+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees 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 water-like geometry to one Na1+, one B3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaB5H8O13 by Materials Project

NaB5H8O13 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four NaB5H8O13 ribbons oriented in the (1, 0, 1) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.31 Å) and two longer (2.32 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.44 Å. There are five inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 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 in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 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 1.37–1.39 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. There are eight inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Na and one B atom. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one B and one H 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 distorted bent 120 degrees geometry to one Na and one B atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3B3(HO2)4 by Materials Project

Na3B3(HO2)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.56 Å. There are a spread of Na–O bond distances ranging from 2.33–3.05 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.38 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.35 Å. There are a spread of Na–O bond distances ranging from 2.33–2.48 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the 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 third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one B3+, and one H1+ atom.

36 MATERIALS SCIENCE↗