DOI: 10.17188/1311657
title: Materials Data on La2Mg(NiH4)2 by Materials Project

description: MgLa2(NiH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Mg–H bond distances ranging from 1.93–2.33 Å. In the second Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Mg–H bond distances ranging from 1.94–2.22 Å. There are four inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of La–H bond distances ranging from 2.31–2.73 Å. In the second La2+ site, La2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of La–H bond distances ranging from 2.37–2.97 Å. In the third La2+ site, La2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of La–H bond distances ranging from 2.31–2.68 Å. In the fourth La2+ site, La2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of La–H bond distances ranging from 2.37–3.02 Å. There are four inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four H1- atoms to form corner-sharing NiH4 tetrahedra. There are a spread of Ni–H bond distances ranging from 1.55–1.66 Å. In the second Ni1+ site, Ni1+ is bonded in a rectangular see-saw-like geometry to four H1- atoms. There are a spread of Ni–H bond distances ranging from 1.54–1.63 Å. In the third Ni1+ site, Ni1+ is bonded to four H1- atoms to form corner-sharing NiH4 tetrahedra. There are a spread of Ni–H bond distances ranging from 1.56–1.69 Å. In the fourth Ni1+ site, Ni1+ is bonded in a rectangular see-saw-like geometry to four H1- atoms. There are a spread of Ni–H bond distances ranging from 1.56–1.62 Å. There are sixteen inequivalent H1- sites. In the first H1- site, H1- is bonded to one Mg2+, two La2+, and one Ni1+ atom to form a mixture of distorted edge and corner-sharing HLa2MgNi tetrahedra. In the second H1- site, H1- is bonded to one Mg2+, two La2+, and one Ni1+ atom to form a mixture of distorted edge and corner-sharing HLa2MgNi tetrahedra. In the third H1- site, H1- is bonded in a 1-coordinate geometry to one Mg2+, three La2+, and one Ni1+ atom. In the fourth H1- site, H1- is bonded in a 2-coordinate geometry to three La2+ and two Ni1+ atoms. In the fifth H1- site, H1- is bonded to two equivalent Mg2+ and two La2+ atoms to form a mixture of edge and corner-sharing HLa2Mg2 tetrahedra. In the sixth H1- site, H1- is bonded to two equivalent Mg2+ and two La2+ atoms to form HLa2Mg2 tetrahedra that share corners with seven HLa2MgNi tetrahedra and edges with two HLa3Ni tetrahedra. In the seventh H1- site, H1- is bonded to two equivalent La2+ and two Ni1+ atoms to form a mixture of distorted edge and corner-sharing HLa2Ni2 tetrahedra. In the eighth H1- site, H1- is bonded to two La2+ and two Ni1+ atoms to form distorted corner-sharing HLa2Ni2 tetrahedra. In the ninth H1- site, H1- is bonded to one Mg2+, two La2+, and one Ni1+ atom to form a mixture of distorted edge and corner-sharing HLa2MgNi tetrahedra. In the tenth H1- site, H1- is bonded to one Mg2+, two La2+, and one Ni1+ atom to form a mixture of distorted edge and corner-sharing HLa2MgNi tetrahedra. In the eleventh H1- site, H1- is bonded to three La2+ and one Ni1+ atom to form distorted HLa3Ni tetrahedra that share corners with eleven HLa2MgNi tetrahedra and edges with two HLa3Ni tetrahedra. In the twelfth H1- site, H1- is bonded in a 2-coordinate geometry to one Mg2+, two La2+, and one Ni1+ atom. In the thirteenth H1- site, H1- is bonded to three La2+ and one Ni1+ atom to form a mixture of distorted edge and corner-sharing HLa3Ni tetrahedra. In the fourteenth H1- site, H1- is bonded to one Mg2+, two La2+, and one Ni1+ atom to form a mixture of distorted edge and corner-sharing HLa2MgNi tetrahedra. In the fifteenth H1- site, H1- is bonded in a distorted single-bond geometry to one Mg2+ and two La2+ atoms. In the sixteenth H1- site, H1- is bonded in a distorted single-bond geometry to one Mg2+, four La2+, and one Ni1+ atom.