Materials Data on NaLiH4C2O5 by Materials Project

Abstract

NaLiC2H4O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, edges with four NaO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, edges with four NaO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.52 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share edges with two NaO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 74–75°. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.12 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the third 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 fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one C2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Li1+, and one C2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Li1+, and one C2+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, and two H1+ atoms.