DOI: 10.17188/1304275
title: Materials Data on Ca2Ti6N2O11 by Materials Project

description: 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 one N3- and six O2- atoms. The Ca–N bond length is 2.96 Å. There are two shorter (2.51 Å) and four longer (2.58 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to one N3- and nine O2- atoms. The Ca–N bond length is 2.92 Å. There are a spread of Ca–O bond distances ranging from 2.47–3.05 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 1.80–2.37 Å. In the second 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 1.81–2.32 Å. In the third Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with two equivalent TiN3O3 octahedra and edges with four TiNO5 octahedra. The corner-sharing octahedral tilt angles are 22°. There is one shorter (1.90 Å) and two longer (1.94 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.94–2.24 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiN3O3 octahedra and an edgeedge with one TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Ti–O bond distances ranging from 1.79–2.19 Å. In the fifth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form distorted TiNO5 octahedra that share corners with two equivalent TiNO5 octahedra and edges with four TiN3O3 octahedra. The corner-sharing octahedral tilt angles are 29°. The Ti–N bond length is 2.08 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.29 Å. In the sixth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form TiN3O3 octahedra that share corners with three TiN3O3 octahedra and edges with three TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are two shorter (1.94 Å) and one longer (2.09 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.94–2.11 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and four Ti4+ atoms. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to one Ca2+ and three Ti4+ atoms. 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 to four Ti4+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OCa2Ti2 tetrahedra and corners with three OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Ca2+ and two Ti4+ atoms to form distorted OCa2Ti2 tetrahedra that share corners with two equivalent OCa2Ti2 tetrahedra and corners with two equivalent OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+ and two Ti4+ atoms.