Materials Data on La7SmNi6(AgO10)2 by Materials Project

Abstract

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