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DOE OSTI2020

Materials Data on Ti(NO3)4 by Materials Project

Ti(NO3)4 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Ti(NO3)4 clusters. Ti4+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Ti–O bond distances ranging from 2.09–2.12 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.20–1.32 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.20–1.32 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.20–1.32 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.20–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Ti4+ and one N5+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Ti4+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Ti4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Ti4+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to one Ti4+ and one N5+ atom. In the ninth O2- site, O2- is bonded in an L-shaped geometry to one Ti4+ and one N5+ atom. In the tenth O2- site, O2- is bonded in an L-shaped geometry to one Ti4+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Ti4+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3N2O3 by Materials Project

Ti3N2O3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with four TiN2O4 octahedra, edges with five TiN3O3 octahedra, and an edgeedge with one TiN2O4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 22–50°. There are one shorter (1.98 Å) and one longer (2.08 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.96–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with four TiN2O4 octahedra, edges with five TiN3O3 octahedra, and an edgeedge with one TiN2O4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 22–50°. There are a spread of Ti–N bond distances ranging from 1.98–2.14 Å. There is one shorter (1.97 Å) and one longer (2.02 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form distorted TiN2O4 pentagonal pyramids that share corners with two TiN3O3 octahedra, corners with two equivalent TiN2O4 pentagonal pyramids, and edges with six TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are one shorter (2.01 Å) and one longer (2.04 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.98–2.01 Å. In the fourth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are one shorter (1.98 Å) and two longer (2.03 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.94–2.15 Å. In the fifth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with three TiN3O3 octahedra, a cornercorner with one TiN2O4 pentagonal pyramid, edges with four TiN4O2 octahedra, and edges with two equivalent TiN2O4 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–58°. There are two shorter (2.00 Å) and one longer (2.06 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.93–2.19 Å. In the sixth Ti4+ site, Ti4+ is bonded to two equivalent N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with three TiN3O3 octahedra, a cornercorner with one TiN2O4 pentagonal pyramid, edges with four TiN2O4 octahedra, and edges with two equivalent TiN2O4 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–58°. Both Ti–N bond lengths are 2.02 Å. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 tetrahedra that share corners with two equivalent NTi4 tetrahedra, corners with two NTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the second N3- site, N3- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing NTi4 trigonal pyramids. In the third N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 tetrahedra, corners with three NTi4 trigonal pyramids, edges with two equivalent NTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the fourth 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 four NTi4 trigonal pyramids. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three 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 NTi4 trigonal pyramid, corners with two equivalent OTi4 trigonal pyramids, edges with two equivalent NTi4 tetrahedra, and edges with two equivalent NTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3N2O3 by Materials Project

Ti3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with four TiN2O4 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are one shorter (1.89 Å) and one longer (2.14 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.97–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 19–59°. There is one shorter (1.90 Å) and two longer (2.01 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.92–2.40 Å. In the third 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 octahedra tilt angles range from 19–35°. There are one shorter (2.01 Å) and one longer (2.02 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.96–2.13 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the second 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the second 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 NTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3N2O3 by Materials Project

Ti3N2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two equivalent N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with four TiN2O4 octahedra and edges with six equivalent TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. Both Ti–N bond lengths are 2.02 Å. There are two shorter (1.99 Å) and two longer (2.01 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to three equivalent N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are two shorter (2.00 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.95–2.21 Å. N3- is bonded to four Ti4+ atoms to form a mixture of edge and corner-sharing NTi4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3NO4 by Materials Project

Ti3NO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ 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 24–50°. The Ti–N bond length is 1.97 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Ti–N bond lengths are 2.05 Å. There are two shorter (1.95 Å) and two longer (2.19 Å) Ti–O bond lengths. N3- is bonded to four Ti+3.67+ atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent NTi4 trigonal pyramids, corners with two equivalent OTi4 trigonal pyramids, and edges with four equivalent OTi4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.67+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three equivalent OTi4 trigonal pyramids, edges with two equivalent NTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2N2O by Materials Project

Ti2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–N bond distances ranging from 1.94–2.06 Å. There are one shorter (2.15 Å) and one longer (2.16 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–N bond distances ranging from 1.93–2.09 Å. There are a spread of Ti–O bond distances ranging from 2.01–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–N bond distances ranging from 2.03–2.08 Å. There are one shorter (2.01 Å) and one longer (2.06 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ti–N bond distances ranging from 2.02–2.09 Å. There are one shorter (2.02 Å) and one longer (2.07 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Ti–N bond distances ranging from 1.97–2.08 Å. There are one shorter (2.10 Å) and one longer (2.18 Å) Ti–O bond lengths. In the sixth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ti–N bond distances ranging from 1.92–2.05 Å. There are a spread of Ti–O bond distances ranging from 2.01–2.20 Å. In the seventh Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ti–N bond distances ranging from 1.96–2.14 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Ti–O bond lengths. In the eighth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form TiN3O3 octahedra that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is two shorter (1.95 Å) and one longer (2.02 Å) Ti–N bond length. There are one shorter (2.05 Å) and two longer (2.12 Å) Ti–O bond lengths. In the ninth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing TiN5O octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ti–N bond distances ranging from 1.99–2.08 Å. The Ti–O bond length is 2.11 Å. In the tenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form TiN5O octahedra that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ti–N bond distances ranging from 1.96–2.12 Å. The Ti–O bond length is 2.18 Å. In the eleventh Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–N bond distances ranging from 1.97–2.11 Å. There are a spread of Ti–O bond distances ranging from 2.02–2.12 Å. In the twelfth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–N bond distances ranging from 1.97–2.07 Å. There are one shorter (2.08 Å) and one longer (2.12 Å) Ti–O bond lengths. In the thirteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ti–N bond distances ranging from 1.98–2.14 Å. The Ti–O bond length is 2.13 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ti–N bond distances ranging from 2.00–2.09 Å. Both Ti–O bond lengths are 2.03 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are two shorter (2.04 Å) and two longer (2.05 Å) Ti–N bond lengths. There are one shorter (2.04 Å) and one longer (2.05 Å) Ti–O bond lengths. In the sixteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing TiN5O octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Ti–N bond distances ranging from 1.96–2.09 Å. The Ti–O bond length is 2.21 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the second N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with five NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the third N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, and edges with three OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the fifth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with five NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with three NTi4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with five NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the twelfth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with two NTi4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with two NTi4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with three NTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the third O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with three NTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like 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 OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3N2O3 by Materials Project

Ti3N2O3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with four TiN2O4 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are one shorter (1.97 Å) and one longer (2.06 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. In the second 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 six TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 22–57°. There are two shorter (1.98 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.97–2.20 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 four TiN3O3 octahedra and edges with six TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 18–57°. There is one shorter (1.91 Å) and two longer (2.01 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.90–2.27 Å. In the fourth Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are one shorter (1.99 Å) and one longer (2.04 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.97–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 22–56°. There are two shorter (1.99 Å) and one longer (2.04 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.92–2.33 Å. In the sixth Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 24–56°. There are one shorter (1.90 Å) and one longer (2.14 Å) Ti–N bond lengths. There are three shorter (1.98 Å) and one longer (2.14 Å) Ti–O bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with two equivalent NTi4 trigonal pyramids, and edges with two equivalent NTi4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three NTi4 trigonal pyramids and edges with two equivalent OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing NTi4 trigonal pyramids. There are six inequivalent O2- sites. In the first 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 NTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to three Ti4+ atoms.

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