Materials Data on MgB2H13N3 by Materials Project

MgB2N3H13 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgB2N3H13 sheet oriented in the (1, 0, 0) direction. Mg2+ is bonded to three N3- and three H1+ atoms to form distorted MgH3N3 octahedra that share corners with three BH3N tetrahedra and an edgeedge with one BH3N tetrahedra. There are a spread of Mg–N bond distances ranging from 2.10–2.15 Å. There are a spread of Mg–H bond distances ranging from 1.99–2.18 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to one N3- and three H1+ atoms to form BH3N tetrahedra that share a cornercorner with one MgH3N3 octahedra and an edgeedge with one MgH3N3 octahedra. The corner-sharing octahedral tilt angles are 63°. The B–N bond length is 1.56 Å. There are a spread of B–H bond distances ranging from 1.23–1.25 Å. In the second B3- site, B3- is bonded to one N3- and three H1+ atoms to form BH3N tetrahedra that share corners with two equivalent MgH3N3 octahedra. The corner-sharing octahedra tilt angles range from 26–67°. The B–N bond length is 1.57 Å. There is two shorter (1.23 Å) and one longer (1.25 Å) B–H bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Mg2+, one B3-, and two H1+ atoms to form distorted corner-sharing NMgBH2 tetrahedra. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to one Mg2+, one B3-, and two H1+ atoms to form distorted corner-sharing NMgBH2 tetrahedra. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded to one Mg2+ and three H1+ atoms to form distorted corner-sharing NMgH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the third H1+ site, H1+ is bonded in a bent 150 degrees geometry to one Mg2+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a water-like geometry to one Mg2+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.