Materials Data on NaTeH12(CO)3 by Materials Project

Abstract

NaH12Te(CO)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent CH3O tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.50 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent CH3O tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.49 Å. C+1.67- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 62–71°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Te2- and one O2- atom. The H–Te bond length is 2.50 Å. The H–O bond length is 1.01 Å. Te2- is bonded in a 4-coordinate geometry to three equivalent H1+ and one Te2- atom. The Te–Te bond length is 2.79 Å. O2- is bonded in a 2-coordinate geometry to two Na1+, one C+1.67-, and one H1+ atom.