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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaB15 by Materials Project

NaB15 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to sixteen B atoms. There are a spread of Na–B bond distances ranging from 2.50–2.88 Å. There are six inequivalent B sites. In the first B site, B is bonded in a distorted rectangular see-saw-like geometry to four B atoms. There is two shorter (1.60 Å) and two longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.76–2.08 Å. In the third B site, B is bonded in a 7-coordinate geometry to one Na and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the fourth B site, B is bonded in a 4-coordinate geometry to one Na and five B atoms. There is two shorter (1.72 Å) and one longer (2.16 Å) B–B bond length. In the fifth B site, B is bonded in a 8-coordinate geometry to two equivalent Na and six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.88 Å. In the sixth B site, B is bonded in a 7-coordinate geometry to one Na and six B atoms. The B–B bond length is 1.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3B20 by Materials Project

Na3B20 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to twenty B atoms. There are a spread of Na–B bond distances ranging from 2.67–3.06 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to twenty B atoms. There are a spread of Na–B bond distances ranging from 2.97–3.11 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to two equivalent Na and six B atoms. There are a spread of B–B bond distances ranging from 1.64–1.95 Å. In the second B site, B is bonded in a 8-coordinate geometry to two equivalent Na and six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.86 Å. In the third B site, B is bonded in a 1-coordinate geometry to two equivalent Na and six B atoms. There is one shorter (1.73 Å) and two longer (1.84 Å) B–B bond length. In the fourth B site, B is bonded in a 1-coordinate geometry to four Na and five B atoms. There is one shorter (1.67 Å) and four longer (1.76 Å) B–B bond length. In the fifth B site, B is bonded in a 9-coordinate geometry to four Na and five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.77 Å. In the sixth B site, B is bonded in a 3-coordinate geometry to four Na and five B atoms. The B–B bond length is 1.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2B29 by Materials Project

Na2B29 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to sixteen B atoms. There are a spread of Na–B bond distances ranging from 2.50–2.84 Å. In the second Na site, Na is bonded in a 10-coordinate geometry to sixteen B atoms. There are a spread of Na–B bond distances ranging from 2.67–2.84 Å. There are fifteen inequivalent B sites. In the first B site, B is bonded in a 4-coordinate geometry to four B atoms. There is two shorter (1.60 Å) and two longer (1.74 Å) B–B bond length. In the second B site, B is bonded to one Na and three B atoms to form distorted corner-sharing BNaB3 tetrahedra. There is one shorter (1.70 Å) and two longer (1.72 Å) B–B bond length. In the third B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.75–1.97 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the fifth B site, B is bonded in a 8-coordinate geometry to two Na and six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.87 Å. In the sixth B site, B is bonded in a 8-coordinate geometry to two Na and six B atoms. There are a spread of B–B bond distances ranging from 1.80–1.87 Å. In the seventh B site, B is bonded in a 8-coordinate geometry to two Na and six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.82 Å. In the eighth B site, B is bonded in a 8-coordinate geometry to two Na and six B atoms. There is two shorter (1.80 Å) and one longer (1.83 Å) B–B bond length. In the ninth B site, B is bonded in a 7-coordinate geometry to one Na and six B atoms. There is one shorter (1.74 Å) and two longer (1.81 Å) B–B bond length. In the tenth B site, B is bonded in a 1-coordinate geometry to one Na and six B atoms. There is one shorter (1.74 Å) and two longer (1.81 Å) B–B bond length. In the eleventh B site, B is bonded in a 7-coordinate geometry to one Na and six B atoms. The B–B bond length is 1.78 Å. In the twelfth B site, B is bonded in a 7-coordinate geometry to one Na and six B atoms. The B–B bond length is 1.78 Å. In the thirteenth B site, B is bonded in a 7-coordinate geometry to one Na and six B atoms. The B–B bond length is 1.75 Å. In the fourteenth B site, B is bonded in a 6-coordinate geometry to one Na and six B atoms. The B–B bond length is 1.75 Å. In the fifteenth B site, B is bonded in a 6-coordinate geometry to one Na and five B atoms. The B–B bond length is 2.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3B by Materials Project

Na3B is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing NaB4 tetrahedra. All Na–B bond lengths are 3.10 Å. In the second Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four equivalent B3- atoms. All Na–B bond lengths are 3.22 Å. B3- is bonded to twelve Na1+ atoms to form a mixture of distorted face, edge, and corner-sharing BNa12 cuboctahedra.

36 MATERIALS SCIENCE↗