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MgNd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. All Mg–Nd bond lengths are 3.36 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
MgNd(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.37 Å. Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.96 Å. There are five inequivalent B3+ sites. In the first 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 1.46–1.50 Å. In the second 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 1.47–1.50 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fourth 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 1.46–1.51 Å. 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 1.35–1.40 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nd3+, and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Nd3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+, one Nd3+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mg2+, one Nd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two B3+ atoms.
NdNi4MgH4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mg is bonded in a 3-coordinate geometry to three H atoms. There are one shorter (2.18 Å) and two longer (2.20 Å) Mg–H bond lengths. Nd is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Nd–H bond distances ranging from 2.36–2.53 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three H atoms. There is two shorter (1.65 Å) and one longer (1.70 Å) Ni–H bond length. In the second Ni site, Ni is bonded in a water-like geometry to two H atoms. There is one shorter (1.63 Å) and one longer (1.64 Å) Ni–H bond length. In the third Ni site, Ni is bonded in a water-like geometry to two H atoms. There is one shorter (1.63 Å) and one longer (1.68 Å) Ni–H bond length. There are three inequivalent H sites. In the first H site, H is bonded to one Mg, two equivalent Nd, and two Ni atoms to form distorted HNd2MgNi2 trigonal bipyramids that share corners with three equivalent HNdNi3 tetrahedra, corners with six HNd2MgNi2 trigonal bipyramids, and edges with four HNd2MgNi2 trigonal bipyramids. In the second H site, H is bonded to one Mg, two equivalent Nd, and two Ni atoms to form distorted HNd2MgNi2 trigonal bipyramids that share corners with three equivalent HNdNi3 tetrahedra, corners with six HNd2MgNi2 trigonal bipyramids, and edges with four equivalent HNd2MgNi2 trigonal bipyramids. In the third H site, H is bonded to one Nd and three Ni atoms to form corner-sharing HNdNi3 tetrahedra.