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DOE OSTI2020

Materials Data on La7SmNi6(AgO12)2 by Materials Project

SmLa7Ni6(AgO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent AgO6 octahedra, and faces with six NiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.62–2.83 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent AgO6 octahedra, and faces with six NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.83 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent AgO6 octahedra, and faces with six NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.84 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent AgO6 octahedra, and faces with six NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.83 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent AgO6 octahedra, and faces with six NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.83 Å. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent AgO6 octahedra, and faces with six NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.87 Å. There are two inequivalent Ni+3.67+ sites. In the first Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four NiO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.85–1.97 Å. In the second Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.97–2.03 Å. Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four equivalent NiO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ag–O bond distances ranging from 1.97–2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ni+3.67+ atoms. In the third O2- site, O2- is bonded to four La3+ and two equivalent Ni+3.67+ atoms to form distorted corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Ni+3.67+ atoms. In the sixth O2- site, O2- is bonded to one Sm3+, three La3+, and two equivalent Ni+3.67+ atoms to form distorted corner-sharing OLa3SmNi2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ni+3.67+, and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Ni+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ni+3.67+, and one Ag1+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ni+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3Ni7AgO20 by Materials Project

Sm3La5Ni7AgO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.46 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.72 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.96 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.91 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.48 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.87 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.55 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.81 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.84 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.70 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.92 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.46 Å. There are twenty inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.00 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.98 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.97 Å. In the sixth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.54 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.95 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.96 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. In the tenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.58 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.00 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.08 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.90 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.00 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.97 Å. In the seventeenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.54 Å. In the eighteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.89 Å. In the nineteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.65 Å. In the twentieth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.85 Å. There are twenty-eight inequivalent Ni+2.14+ sites. In the first Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Ni–O bond distances ranging from 2.00–2.21 Å. In the second Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Ni–O bond distances ranging from 2.01–2.22 Å. In the third Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Ni–O bond distances ranging from 2.01–2.22 Å. In the fourth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with three NiO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Ni–O bond distances ranging from 1.98–2.24 Å. In the fifth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Ni–O bond distances ranging from 2.01–2.22 Å. In the sixth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Ni–O bond distances ranging from 1.97–2.25 Å. In the seventh Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Ni–O bond distances ranging from 2.01–2.19 Å. In the eighth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Ni–O bond distances ranging from 1.96–2.26 Å. In the ninth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Ni–O bond distances ranging from 2.01–2.16 Å. In the tenth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ni–O bond distances ranging from 1.97–2.22 Å. In the eleventh Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Ni–O bond distances ranging from 2.01–2.15 Å. In the twelfth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of Ni–O bond distances ranging from 2.01–2.20 Å. In the thirteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of Ni–O bond distances ranging from 1.92–2.06 Å. In the fourteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ni–O bond distances ranging from 1.95–2.06 Å. In the fifteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Ni–O bond distances ranging from 1.90–2.09 Å. In the sixteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ni–O bond distances ranging from 1.94–2.04 Å. In the seventeenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of Ni–O bond distances ranging from 1.91–2.05 Å. In the eighteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ni–O bond distances ranging from 1.95–2.04 Å. In the nineteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Ni–O bond distances ranging from 1.93–2.02 Å. In the twentieth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–64°. There are a spread of Ni–O bond distances ranging from 1.93–2.06 Å. In the twenty-first Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Ni–O bond distances ranging from 1.96–2.06 Å. In the twenty-second Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octah

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmNi6(AgO10)2 by Materials Project

SmLa7Ni6(AgO10)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to five O2- atoms to form distorted SmO5 trigonal bipyramids that share corners with two AgO6 octahedra, corners with four NiO4 tetrahedra, a cornercorner with one SmO5 trigonal bipyramid, a cornercorner with one LaO5 trigonal bipyramid, an edgeedge with one NiO6 octahedra, and an edgeedge with one AgO6 octahedra. The corner-sharing octahedra tilt angles range from 81–89°. There are a spread of Sm–O bond distances ranging from 2.29–2.45 Å. In the second Sm3+ site, Sm3+ is bonded to five O2- atoms to form distorted SmO5 trigonal bipyramids that share corners with two AgO6 octahedra, corners with four NiO4 tetrahedra, a cornercorner with one SmO5 trigonal bipyramid, a cornercorner with one LaO5 trigonal bipyramid, and edges with two AgO6 octahedra. The corner-sharing octahedra tilt angles range from 80–92°. There are a spread of Sm–O bond distances ranging from 2.28–2.43 Å. In the third Sm3+ site, Sm3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.43 Å. In the fourth Sm3+ site, Sm3+ is bonded to five O2- atoms to form distorted SmO5 trigonal bipyramids that share corners with two AgO6 octahedra, corners with four NiO4 tetrahedra, a cornercorner with one LaO5 trigonal bipyramid, corners with two SmO5 trigonal bipyramids, and edges with two AgO6 octahedra. The corner-sharing octahedra tilt angles range from 80–92°. There are a spread of Sm–O bond distances ranging from 2.28–2.47 Å. There are twenty-eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.48 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.98 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.99 Å. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.08 Å. In the fifth La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 trigonal bipyramids that share corners with two AgO6 octahedra, corners with four NiO4 tetrahedra, a cornercorner with one SmO5 trigonal bipyramid, a cornercorner with one LaO5 trigonal bipyramid, and edges with two AgO6 octahedra. The corner-sharing octahedra tilt angles range from 82–95°. There are a spread of La–O bond distances ranging from 2.34–2.54 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.95 Å. In the seventh La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.11 Å. In the eighth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.47 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.01 Å. In the tenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.54 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.93 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.02 Å. In the thirteenth La3+ site, La3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.49 Å. In the fourteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.52 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.04 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.94 Å. In the seventeenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.50 Å. In the eighteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.02 Å. In the nineteenth La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 trigonal bipyramids that share corners with two AgO6 octahedra, corners with four NiO4 tetrahedra, a cornercorner with one LaO5 trigonal bipyramid, corners with two SmO5 trigonal bipyramids, and edges with two AgO6 octahedra. The corner-sharing octahedra tilt angles range from 82–94°. There are a spread of La–O bond distances ranging from 2.34–2.53 Å. In the twentieth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. In the twenty-first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.06 Å. In the twenty-second La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.49 Å. In the twenty-third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.04 Å. In the twenty-fourth La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 trigonal bipyramids that share corners with two AgO6 octahedra, corners with four NiO4 tetrahedra, and edges with two AgO6 octahedra. The corner-sharing octahedra tilt angles range from 80–93°. There are a spread of La–O bond distances ranging from 2.37–2.48 Å. In the twenty-fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.89 Å. In the twenty-sixth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.55 Å. In the twenty-seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.03 Å. In the twenty-eighth La3+ site, La3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.53 Å. There are twenty-four inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Ni–O bond distances ranging from 2.02–2.26 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Ni–O bond distances ranging from 2.02–2.18 Å. In the third Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are a spread of Ni–O bond distances ranging from 2.03–2.24 Å. In the fourth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four AgO6 octahedra, corners with two NiO4 tetrahedra, and an edgeedge with one SmO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Ni–O bond distances ranging from 2.00–2.32 Å. In the fifth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with three NiO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Ni–O bond distances ranging from 2.00–2.18 Å. In the sixth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with three NiO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Ni–O bond distances ranging from 1.99–2.19 Å. In the seventh Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with three NiO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Ni–O bond distances ranging from 1.99–2.17 Å. In the eighth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with three NiO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Ni–O bond distances ranging from 1.99–2.19 Å. In the ninth Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, corners with two NiO4 tetrahedra, and corners with two SmO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Ni–O bond distances ranging from 1.91–2.07 Å. In the tenth Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ni–O bond distances ranging from 1.96–2.03 Å. In the eleventh Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, corners with two NiO4 tetrahedra, a cornercorner with one LaO5 trigonal bipyramid, and corners with two SmO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Ni–O bond distances ranging from 1.94–2.07 Å. In the twelfth Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, corners with two NiO4 tetrahedra, and a cornercorner with one LaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Ni–O bond distances ranging from 1.94–2.06 Å. In the thirteenth Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, corners with two NiO4 tetrahedra, a cornercorner with one SmO5 trigonal bipyramid, and a cornercorner with one LaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Ni–O bond distances ranging from 1.95–2.06 Å. In the fourteenth Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two AgO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Ni–O bond distances ranging from 1.93–2.10 Å. In the fifteenth Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Sm4Ni7AgO20 by Materials Project

Sm4La4Ni7AgO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.93 Å. In the second Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.80 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.86 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.44 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.97 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.94 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.97 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.59 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–3.00 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.85 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.78 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.98 Å. In the thirteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.90 Å. In the fourteenth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–3.02 Å. In the fifteenth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.50 Å. In the sixteenth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.51 Å. There are sixteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.87 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.98 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.96 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.91 Å. In the sixth La3+ site, La3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.89 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.96 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.00 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.88 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.92 Å. In the thirteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.01 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.89 Å. In the fifteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.04 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. There are twenty-eight inequivalent Ni+2.14+ sites. In the first Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Ni–O bond distances ranging from 2.01–2.22 Å. In the second Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Ni–O bond distances ranging from 2.01–2.22 Å. In the third Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Ni–O bond distances ranging from 2.00–2.21 Å. In the fourth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with three NiO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of Ni–O bond distances ranging from 1.99–2.25 Å. In the fifth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Ni–O bond distances ranging from 2.00–2.20 Å. In the sixth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Ni–O bond distances ranging from 1.97–2.25 Å. In the seventh Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of Ni–O bond distances ranging from 2.01–2.20 Å. In the eighth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–27°. There are a spread of Ni–O bond distances ranging from 1.95–2.27 Å. In the ninth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are four shorter (2.01 Å) and two longer (2.16 Å) Ni–O bond lengths. In the tenth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ni–O bond distances ranging from 1.96–2.23 Å. In the eleventh Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Ni–O bond distances ranging from 2.01–2.16 Å. In the twelfth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Ni–O bond distances ranging from 2.00–2.19 Å. In the thirteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Ni–O bond distances ranging from 1.92–2.05 Å. In the fourteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ni–O bond distances ranging from 1.96–2.05 Å. In the fifteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Ni–O bond distances ranging from 1.90–2.08 Å. In the sixteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Ni–O bond distances ranging from 1.95–2.04 Å. In the seventeenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of Ni–O bond distances ranging from 1.91–2.06 Å. In the eighteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Ni–O bond distances ranging from 1.96–2.04 Å. In the nineteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Ni–O bond distances ranging from 1.94–2.04 Å. In the twentieth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of Ni–O bond distances ranging from 1.93–2.07 Å. In the twenty-first Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Ni–O bond distances ranging from 1.96–2.06 Å. In the twenty-second Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corne

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3Ni7AgO24 by Materials Project

Sm3La5Ni7AgO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.65–2.79 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.65–2.75 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.81 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.81 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.80 Å. There are five inequivalent Ni+3.29+ sites. In the first Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ni–O bond distances ranging from 1.87–1.95 Å. In the second Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.92–1.95 Å. In the third Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four equivalent NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.86–1.94 Å. In the fourth Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.92–1.94 Å. In the fifth Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.92–1.94 Å. Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.99 Å) and three longer (2.00 Å) Ag–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ni+3.29+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ni+3.29+ atoms. In the third O2- site, O2- is bonded to four La3+ and two Ni+3.29+ atoms to form distorted face-sharing OLa4Ni2 octahedra. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, one Ni+3.29+, and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Ni+3.29+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Ni+3.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Ni+3.29+, and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Ni+3.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ni+3.29+, and one Ag1+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Ni+3.29+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Ni+3.29+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Ni+3.29+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Ni+3.29+ atoms. In the fourteenth O2- site, O2- is bonded to one Sm3+, three La3+, and two Ni+3.29+ atoms to form distorted face-sharing OLa3SmNi2 octahedra.

36 MATERIALS SCIENCE↗