Materials Data on La4H9 by Materials Project

Abstract

La4H9 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent La+2.25+ sites. In the first La+2.25+ site, La+2.25+ is bonded in a distorted body-centered cubic geometry to nine H1- atoms. There are a spread of La–H bond distances ranging from 2.40–2.77 Å. In the second La+2.25+ site, La+2.25+ is bonded in a distorted body-centered cubic geometry to ten H1- atoms. There are eight shorter (2.45 Å) and two longer (2.81 Å) La–H bond lengths. In the third La+2.25+ site, La+2.25+ is bonded in a distorted body-centered cubic geometry to ten H1- atoms. There are eight shorter (2.45 Å) and two longer (2.81 Å) La–H bond lengths. In the fourth La+2.25+ site, La+2.25+ is bonded in a distorted body-centered cubic geometry to ten H1- atoms. There are eight shorter (2.45 Å) and two longer (2.81 Å) La–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four La+2.25+ atoms to form HLa4 tetrahedra that share corners with three equivalent HLa6 octahedra, corners with sixteen equivalent HLa4 tetrahedra, edges with six equivalent HLa4 tetrahedra, and a faceface with one HLa6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. In the second H1- site, H1- is bonded to six La+2.25+ atoms to form HLa6 octahedra that share corners with four equivalent HLa6 octahedra, corners with twenty-four equivalent HLa4 tetrahedra, and faces with eight equivalent HLa4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.