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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2Ti6N2O11 by Materials Project

Ba2Ti6N2O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to two N3- and nine O2- atoms. There are one shorter (3.25 Å) and one longer (3.36 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.75–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to one N3- and ten O2- atoms. The Ba–N bond length is 3.14 Å. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiN3O3 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Ti–O bond distances ranging from 1.84–2.15 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 six TiNO5 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.78–2.30 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 three TiO6 octahedra and edges with five TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There is one shorter (1.91 Å) and two longer (2.00 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.92–2.27 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 edges with five TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Ti–O bond distances ranging from 1.80–2.17 Å. In the fifth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form TiNO5 octahedra that share corners with two equivalent TiNO5 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedral tilt angles are 25°. The Ti–N bond length is 2.08 Å. There are a spread of Ti–O bond distances ranging from 1.83–2.19 Å. In the sixth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form TiN3O3 octahedra that share corners with four TiN3O3 octahedra and edges with three TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are two shorter (1.99 Å) and one longer (2.02 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the second N3- site, N3- is bonded in a T-shaped geometry to two Ba2+ 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 Ba2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. 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 4-coordinate geometry to one Ba2+ and four Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of corner and edge-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ti6N2O11 by Materials Project

Ba2Ti6N2O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to one N3- and ten O2- atoms. The Ba–N bond length is 3.27 Å. There are a spread of Ba–O bond distances ranging from 2.71–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.26 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and edges with three TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Ti–O bond distances ranging from 1.81–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to two equivalent N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with two equivalent TiN2O4 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are one shorter (2.04 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.85–2.28 Å. In the third Ti4+ site, Ti4+ is bonded to two equivalent N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with three TiO6 octahedra and edges with five TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are one shorter (2.00 Å) and one longer (2.01 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the fourth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form TiNO5 octahedra that share corners with three TiNO5 octahedra and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the fifth Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing TiN2O4 octahedra. The corner-sharing octahedral tilt angles are 25°. There are one shorter (2.10 Å) and one longer (2.26 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.86–2.03 Å. In the sixth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form TiNO5 octahedra that share corners with four TiO6 octahedra and edges with three TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. The Ti–N bond length is 1.93 Å. There are a spread of Ti–O bond distances ranging from 1.92–2.13 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 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 4-coordinate geometry to one Ba2+ and four Ti4+ atoms. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the sixth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OTi4 trigonal pyramids and edges with two equivalent NTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ti6N2O11 by Materials Project

Ba2Ti6N2O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.25 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and edges with three TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to three equivalent N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with two equivalent TiN3O3 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are two shorter (2.04 Å) and one longer (2.07 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.86–2.38 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 octahedra tilt angles range from 14–19°. The Ti–N bond length is 2.00 Å. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. N3- is bonded to four Ti4+ atoms to form a mixture of edge and corner-sharing NTi4 trigonal pyramids. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ti6N2O11 by Materials Project

Ba2Ti6N2O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to three N3- and eight O2- atoms. There are a spread of Ba–N bond distances ranging from 3.03–3.24 Å. There are a spread of Ba–O bond distances ranging from 2.75–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to three N3- and eight O2- atoms. There are a spread of Ba–N bond distances ranging from 3.10–3.33 Å. There are a spread of Ba–O bond distances ranging from 2.76–3.38 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form TiN3O3 octahedra that share corners with four TiN3O3 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. There are a spread of Ti–N bond distances ranging from 1.90–2.00 Å. There are a spread of Ti–O bond distances ranging from 2.02–2.31 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 six TiN3O3 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.82–2.21 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 edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Ti–O bond distances ranging from 1.80–2.18 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 three TiNO5 octahedra and edges with five TiN3O3 octahedra. The corner-sharing octahedral tilt angles are 18°. The Ti–N bond length is 1.87 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.33 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.78–2.28 Å. In the sixth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form distorted TiNO5 octahedra that share corners with four TiN3O3 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–26°. The Ti–N bond length is 1.85 Å. There are a spread of Ti–O bond distances ranging from 1.92–2.30 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the second N3- site, N3- is bonded in a linear geometry to four Ba2+ 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 Ba2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗