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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2Ti6N2O11 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Ti6N2O11 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Ti6N2O11 by Materials Project

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 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of Ca–N bond distances ranging from 2.59–3.00 Å. There are a spread of Ca–O bond distances ranging from 2.45–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.50–2.91 Å. There are six inequivalent Ti4+ sites. In the first 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 three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There is one shorter (1.82 Å) and two longer (1.96 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 2.11–2.43 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and edges with four TiN3O3 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ti–O bond distances ranging from 1.80–2.25 Å. In the third 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ti–O bond distances ranging from 1.78–2.25 Å. In the fourth 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 21°. The Ti–N bond length is 1.86 Å. There are a spread of Ti–O bond distances ranging from 1.89–2.34 Å. In the fifth 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 1.80–2.35 Å. In the sixth 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 1.90–2.41 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Ca2+ and three Ti4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. There are eleven inequivalent O2- sites. In the first 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, corners with five OTi4 trigonal pyramids, and an edgeedge with one OCa2Ti2 trigonal pyramid. In the second O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OCa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with three OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and four Ti4+ atoms. In the seventh 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 four OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate 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 trigonal pyramids that share corners with two equivalent OCa2Ti2 tetrahedra, corners with five OTi4 trigonal pyramids, an edgeedge with one OCa2Ti2 tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Ti6N2O11 by Materials Project

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.

36 MATERIALS SCIENCE↗