Materials Data on Na2B5H5O12 by Materials Project
Na2B5H5O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first 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 2.34–2.78 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to one H and six O atoms. The Na–H bond length is 2.52 Å. There are a spread of Na–O bond distances ranging from 2.29–2.79 Å. There are five inequivalent B sites. In the first 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 1.47–1.49 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 1.46–1.50 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 1.36–1.39 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. In the fifth 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. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 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 distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.02 Å. In the fifth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 1.01 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Na, one B, and one H atom. 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 3-coordinate geometry to one Na and two B atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one B and two H 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 two equivalent Na and two B atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one H atom. 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 single-bond geometry to one Na and one H atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Na and one H atom.