DOI: 10.17188/1289833
title: Materials Data on Ca2Ti6N2O11 by Materials Project

description: Ca2Ti6N2O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.75 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to two equivalent N3- and four O2- atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.44–2.83 Å. There are six inequivalent Ti4+ sites. In the first 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 octahedra tilt angles range from 3–23°. The Ti–N bond length is 2.00 Å. There are a spread of Ti–O bond distances ranging from 1.89–2.23 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 30°. The Ti–N bond length is 2.06 Å. There are a spread of Ti–O bond distances ranging from 1.83–2.27 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. In the fourth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with three TiN3O3 octahedra and edges with four TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 11–34°. There is one shorter (1.92 Å) and two longer (1.98 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.86–2.27 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Ti–N bond length is 1.82 Å. There are a spread of Ti–O bond distances ranging from 1.89–2.40 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiNO5 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Ti–O bond distances ranging from 1.80–2.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with two equivalent NTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two 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 distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one OCa2Ti2 tetrahedra, corners with two equivalent OTi4 trigonal pyramids, edges with two equivalent NTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. 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, a cornercorner with one NTi4 trigonal pyramid, corners with two equivalent OTi4 trigonal pyramids, and edges with two equivalent 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 distorted linear 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 three OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms.