Materials Data on Ca2Ti6N2O11 by Materials Project

Abstract

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 7-coordinate geometry to two equivalent N3- and five O2- atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.49–2.96 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.87 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.12 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Ti–N bond length is 2.26 Å. There are a spread of Ti–O bond distances ranging from 1.78–2.37 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 18°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.14 Å. In the fourth 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 1.76–2.28 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 (1.93 Å) and two longer (2.00 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.84–2.51 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 octahedral tilt angles are 31°. The Ti–N bond length is 1.86 Å. There are a spread of Ti–O bond distances ranging from 1.89–2.37 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 NCa2Ti2 tetrahedra that share corners with two equivalent NCa2Ti2 tetrahedra, corners with two equivalent OCa2Ti2 trigonal pyramids, and an edgeedge with one OCa2Ti2 trigonal pyramid. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ti4+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Ti4+ atoms to form distorted OCa2Ti2 trigonal pyramids that share corners with two equivalent NCa2Ti2 tetrahedra, corners with two equivalent OCa2Ti2 trigonal pyramids, and an edgeedge with one NCa2Ti2 tetrahedra. 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 3-coordinate geometry to one Ca2+ and four Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. 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 single-bond geometry to two equivalent Ca2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to 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.