DOI: 10.17188/1288047
title: Materials Data on Na2MgB12(H4O7)4 by Materials Project

description: Na2MgB12(H4O7)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to one H1+ and three O2- atoms. The Na–H bond length is 2.17 Å. There are a spread of Na–O bond distances ranging from 2.28–2.41 Å. Mg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.26 Å. There are six inequivalent B3+ sites. In the first 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 1.31–1.42 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form edge-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the third B3+ site, B3+ is bonded in a 1-coordinate geometry to two H1+ and one O2- atom. There is one shorter (1.18 Å) and one longer (1.44 Å) B–H bond length. The B–O bond length is 1.26 Å. In the fourth B3+ site, B3+ is bonded to two H1+ and two O2- atoms to form corner-sharing BH2O2 tetrahedra. There is one shorter (1.21 Å) and one longer (1.29 Å) B–H bond length. There is one shorter (1.44 Å) and one longer (1.58 Å) B–O bond length. In the fifth 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 1.30–1.57 Å. In the sixth 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 1.43–1.57 Å. There are eight 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 0.99 Å. In the second H1+ site, H1+ is bonded in a water-like geometry to one Na1+ and one B3+ atom. In the third 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 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 distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.68 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two B3+ atoms. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Mg2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and one H1+ atom.