Materials Data on Na2Ti2As2O by Materials Project

Abstract

Na2Ti2As2O is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to five equivalent As3- and one O2- atom. There are four shorter (3.05 Å) and one longer (3.10 Å) Na–As bond lengths. The Na–O bond length is 2.82 Å. Ti3+ is bonded in a distorted linear geometry to four equivalent As3- and two equivalent O2- atoms. All Ti–As bond lengths are 2.73 Å. Both Ti–O bond lengths are 2.03 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Ti3+ atoms. O2- is bonded to two equivalent Na1+ and four equivalent Ti3+ atoms to form distorted corner-sharing ONa2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.