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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2Ti6N2O11 by Materials Project

Sr2Ti6N2O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.14 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.59–2.72 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 corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 10–17°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.93–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles are 26°. The Ti–N bond length is 2.09 Å. There are a spread of Ti–O bond distances ranging from 1.85–2.23 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of Ti–O bond distances ranging from 1.81–2.20 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 two equivalent TiN3O3 octahedra and edges with five TiNO5 octahedra. The corner-sharing octahedral tilt angles are 30°. There is one shorter (1.84 Å) and two longer (1.99 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 2.02–2.29 Å. In the fifth 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 five TiNO5 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.79–2.26 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 1.87–2.44 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 2-coordinate geometry to two equivalent Sr2+ 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 Sr2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Sr2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three 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 to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two equivalent 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 Sr2+ and three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ti6N2O11 by Materials Project

Sr2Ti6N2O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to one N3- and ten O2- atoms. The Sr–N bond length is 3.20 Å. There are a spread of Sr–O bond distances ranging from 2.59–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.71 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two equivalent N3- and four O2- atoms to form TiN2O4 octahedra that share corners with four TiO6 octahedra and edges with three TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. Both Ti–N bond lengths are 1.97 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to two equivalent N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing TiN2O4 octahedra. The corner-sharing octahedral tilt angles are 33°. Both Ti–N bond lengths are 2.02 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.31 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiN2O4 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Ti–O bond distances ranging from 1.79–2.18 Å. In the fourth Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form TiN2O4 octahedra that share corners with three TiO6 octahedra and edges with four TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 8–27°. There is one shorter (1.90 Å) and one longer (2.03 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.94–2.29 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 2.10 Å. There are a spread of Ti–O bond distances ranging from 1.79–2.42 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiN2O4 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–27°. There are a spread of Ti–O bond distances ranging from 1.87–2.12 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to one Sr2+ and three Ti4+ atoms. In the second 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. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and four 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 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 distorted T-shaped geometry to one Sr2+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ti6N2O11 by Materials Project

Sr2Ti6N2O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to three N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.95–3.22 Å. There are a spread of Sr–O bond distances ranging from 2.62–3.24 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.76 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 four TiN3O3 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–26°. There is one shorter (1.87 Å) and two longer (1.97 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 2.01–2.35 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 32°. There are a spread of Ti–O bond distances ranging from 1.83–2.21 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 three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. 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 four TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. The Ti–N bond length is 1.87 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.31 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 1.79–2.32 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 two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–27°. The Ti–N bond length is 1.83 Å. There are a spread of Ti–O bond distances ranging from 1.92–2.28 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to one Sr2+ and three Ti4+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two equivalent Sr2+ 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 Sr2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ 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 Sr2+ and four Ti4+ atoms. 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 a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ti6N2O11 by Materials Project

Sr2Ti6N2O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Sr–N bond lengths are 2.68 Å. There are two shorter (2.65 Å) and two longer (2.67 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.92 Å. There are six inequivalent Ti4+ sites. In the first 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 16–24°. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. In the second 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 TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. The Ti–N bond length is 2.14 Å. There are a spread of Ti–O bond distances ranging from 1.84–2.35 Å. In the third Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form TiNO5 octahedra that share corners with three TiO6 octahedra and edges with three TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 13–24°. The Ti–N bond length is 1.94 Å. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiNO5 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–26°. 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 (1.88 Å) and two longer (2.03 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.89–2.38 Å. In the sixth 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 16–26°. The Ti–N bond length is 1.87 Å. There are a spread of Ti–O bond distances ranging from 1.89–2.19 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 2-coordinate geometry to two equivalent Sr2+ 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 Sr2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ 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 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 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 4-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ti6N2O11 by Materials Project

Sr2Ti6N2O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Sr–N bond lengths are 2.63 Å. There are two shorter (2.69 Å) and two longer (2.74 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Sr–N bond lengths are 2.74 Å. There are a spread of Sr–O bond distances ranging from 2.63–3.00 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 TiNO5 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. In the second 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 30°. There are a spread of Ti–O bond distances ranging from 1.84–2.26 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra and edges with three TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Ti–O bond distances ranging from 1.85–2.15 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–34°. The Ti–N bond length is 1.89 Å. There are a spread of Ti–O bond distances ranging from 1.78–2.29 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.84 Å) and one longer (1.91 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 2.03–2.41 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 TiNO5 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–29°. The Ti–N bond length is 1.86 Å. There are a spread of Ti–O bond distances ranging from 1.92–2.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Sr2+ 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 Sr2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ 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 a mixture of distorted edge and corner-sharing 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 a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗