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.