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DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

SrTaO2N crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent N3- and eight equivalent O2- atoms to form distorted SrN4O8 cuboctahedra that share corners with twelve equivalent SrN4O8 cuboctahedra, faces with six equivalent SrN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. All Sr–N bond lengths are 2.84 Å. There are four shorter (2.64 Å) and four longer (3.14 Å) Sr–O bond lengths. Ta5+ is bonded to two equivalent N3- and four equivalent O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with eight equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. Both Ta–N bond lengths are 2.06 Å. All Ta–O bond lengths are 2.04 Å. N3- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

SrTaO2N is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form SrN4O8 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are two shorter (2.87 Å) and two longer (2.93 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.79–3.03 Å. In the second Sr2+ site, Sr2+ is bonded to two equivalent N3- and ten O2- atoms to form SrN2O10 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. Both Sr–N bond lengths are 2.88 Å. There are a spread of Sr–O bond distances ranging from 2.77–3.02 Å. In the third Sr2+ site, Sr2+ is bonded to six N3- and six O2- atoms to form SrN6O6 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are a spread of Sr–N bond distances ranging from 2.83–2.92 Å. There are a spread of Sr–O bond distances ranging from 2.80–3.05 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–12°. There is one shorter (1.97 Å) and one longer (2.00 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. The Ta–N bond length is 1.93 Å. There are a spread of Ta–O bond distances ranging from 2.01–2.17 Å. In the third Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form TaN3O3 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ta–N bond distances ranging from 1.95–2.11 Å. There are two shorter (2.02 Å) and one longer (2.18 Å) Ta–O bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

SrTaO2N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form SrN4O8 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are two shorter (2.76 Å) and two longer (2.96 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.78–3.06 Å. In the second Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form SrN4O8 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are two shorter (2.79 Å) and two longer (3.02 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.73–2.97 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. Both Ta–N bond lengths are 1.95 Å. There are two shorter (2.03 Å) and two longer (2.20 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. Both Ta–N bond lengths are 2.05 Å. There are two shorter (2.02 Å) and two longer (2.03 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both Ta–N bond lengths are 2.05 Å. There are two shorter (2.02 Å) and two longer (2.03 Å) Ta–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

SrTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form distorted SrN4O8 cuboctahedra that share corners with four equivalent SrN4O8 cuboctahedra and faces with eight TaN2O4 octahedra. There are a spread of Sr–N bond distances ranging from 2.73–3.07 Å. There are a spread of Sr–O bond distances ranging from 2.63–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and six O2- atoms. There are a spread of Sr–N bond distances ranging from 2.76–2.98 Å. There are a spread of Sr–O bond distances ranging from 2.60–2.91 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.74–2.93 Å. There are a spread of Sr–O bond distances ranging from 2.54–3.21 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.67–3.07 Å. There are a spread of Sr–O bond distances ranging from 2.62–3.19 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with two equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–20°. There is one shorter (1.97 Å) and one longer (1.99 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.01–2.15 Å. In the second Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with two equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are one shorter (1.99 Å) and one longer (2.01 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 2.01–2.13 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

SrTaO2N crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.77–3.12 Å. There are a spread of Sr–O bond distances ranging from 2.70–3.23 Å. In the second Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form distorted SrN4O8 cuboctahedra that share corners with four equivalent SrN4O8 cuboctahedra, faces with two equivalent SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are a spread of Sr–N bond distances ranging from 2.69–2.96 Å. There are a spread of Sr–O bond distances ranging from 2.60–3.11 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with four equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There is one shorter (1.96 Å) and one longer (2.01 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.17 Å. In the second Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with four equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There is one shorter (1.96 Å) and one longer (2.01 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

SrTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.72–3.10 Å. There are a spread of Sr–O bond distances ranging from 2.56–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.72–3.02 Å. There are a spread of Sr–O bond distances ranging from 2.56–3.28 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There is one shorter (1.94 Å) and one longer (2.02 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.20 Å. In the second Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There is one shorter (1.94 Å) and one longer (2.03 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.01–2.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

SrTaO2N crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.74–2.96 Å. There are a spread of Sr–O bond distances ranging from 2.72–3.22 Å. In the second Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form distorted SrN4O8 cuboctahedra that share corners with four equivalent SrN4O8 cuboctahedra, faces with two equivalent SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are a spread of Sr–N bond distances ranging from 2.72–3.02 Å. There are a spread of Sr–O bond distances ranging from 2.64–3.08 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with four equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–16°. There is one shorter (1.98 Å) and one longer (1.99 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.03–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with four equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–16°. There is one shorter (1.98 Å) and one longer (1.99 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.14 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

SrTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.78–3.01 Å. There are a spread of Sr–O bond distances ranging from 2.54–3.26 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to four N3- and seven O2- atoms. There are a spread of Sr–N bond distances ranging from 2.74–3.09 Å. There are a spread of Sr–O bond distances ranging from 2.54–3.00 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.67–2.95 Å. There are a spread of Sr–O bond distances ranging from 2.55–3.23 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.67–3.08 Å. There are a spread of Sr–O bond distances ranging from 2.68–3.30 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form corner-sharing TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. The Ta–N bond length is 1.91 Å. There are a spread of Ta–O bond distances ranging from 2.03–2.17 Å. In the second Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form corner-sharing TaN3O3 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Ta–N bond distances ranging from 1.95–2.09 Å. There are a spread of Ta–O bond distances ranging from 2.09–2.16 Å. In the third Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form corner-sharing TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. The Ta–N bond length is 1.94 Å. There are a spread of Ta–O bond distances ranging from 2.02–2.11 Å. In the fourth Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form corner-sharing TaN3O3 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Ta–N bond distances ranging from 1.97–2.03 Å. There are a spread of Ta–O bond distances ranging from 2.07–2.16 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

SrTaO2N crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to two equivalent N3- and ten O2- atoms to form distorted SrN2O10 cuboctahedra that share corners with twelve SrN2O10 cuboctahedra, faces with four equivalent SrN2O10 cuboctahedra, and faces with eight TaN2O4 octahedra. Both Sr–N bond lengths are 2.72 Å. There are a spread of Sr–O bond distances ranging from 2.66–3.15 Å. In the second Sr2+ site, Sr2+ is bonded to two equivalent N3- and ten O2- atoms to form distorted SrN2O10 cuboctahedra that share corners with four equivalent SrN2O10 cuboctahedra, faces with six SrN6O6 cuboctahedra, and faces with eight TaN2O4 octahedra. Both Sr–N bond lengths are 2.96 Å. There are a spread of Sr–O bond distances ranging from 2.62–3.10 Å. In the third Sr2+ site, Sr2+ is bonded to six N3- and six O2- atoms to form distorted SrN6O6 cuboctahedra that share corners with twelve SrN2O10 cuboctahedra, faces with two equivalent SrN2O10 cuboctahedra, and faces with eight TaN2O4 octahedra. There are a spread of Sr–N bond distances ranging from 2.73–3.01 Å. There are a spread of Sr–O bond distances ranging from 2.65–3.07 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six N3- and four O2- atoms. There are four shorter (2.78 Å) and two longer (2.97 Å) Sr–N bond lengths. There are two shorter (2.77 Å) and two longer (2.90 Å) Sr–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with six SrN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–21°. There is one shorter (1.99 Å) and one longer (2.00 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with six SrN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–21°. There is one shorter (1.98 Å) and one longer (2.01 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.03–2.13 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

SrTaO2N crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent N3- and eight O2- atoms to form distorted SrN4O8 cuboctahedra that share corners with twelve equivalent SrN4O8 cuboctahedra, faces with six equivalent SrN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. There are two shorter (2.91 Å) and two longer (2.93 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.64–3.12 Å. Ta5+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with eight equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–15°. There is one shorter (1.91 Å) and one longer (2.07 Å) Ta–N bond length. There are three shorter (2.02 Å) and one longer (2.28 Å) Ta–O bond lengths. N3- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

SrTaO2N is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent N3- and eight O2- atoms to form SrN4O8 cuboctahedra that share corners with twelve equivalent SrN4O8 cuboctahedra, faces with six equivalent SrN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. There are two shorter (2.81 Å) and two longer (2.94 Å) Sr–N bond lengths. There are four shorter (2.88 Å) and four longer (2.89 Å) Sr–O bond lengths. Ta5+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with eight equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both Ta–N bond lengths are 2.05 Å. There are a spread of Ta–O bond distances ranging from 1.98–2.09 Å. N3- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.

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