Materials Data on Ca2Ti6N2O11 by Materials Project

Abstract

Ca2Ti6N2O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two equivalent N3- and five O2- atoms. Both Ca–N bond lengths are 2.55 Å. There are a spread of Ca–O bond distances ranging from 2.57–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.04 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.43 Å. In the second Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles are 33°. The Ti–N bond length is 2.20 Å. There are a spread of Ti–O bond distances ranging from 1.83–2.32 Å. In the third Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles are 16°. The Ti–N bond length is 1.92 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of Ti–O bond distances ranging from 1.76–2.25 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There is one shorter (1.90 Å) and two longer (2.00 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.88–2.44 Å. In the sixth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. The Ti–N bond length is 1.89 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the second N3- site, N3- is bonded to two equivalent Ca2+ and two Ti4+ atoms to form distorted corner-sharing NCa2Ti2 tetrahedra. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and four Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two Ti4+ atoms.