Materials Data on La12Ni6O25 by Materials Project

Abstract

La12Ni6O25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.99 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 2.40–2.85 Å. In the third 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 2.41–2.65 Å. In the fourth La3+ site, La3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.02 Å. In the fifth La3+ site, La3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.99 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 2.40–2.82 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.05 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.79 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 2.40–2.62 Å. In the tenth La3+ site, La3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.02 Å. In the eleventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.03 Å. In the twelfth 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 2.37–2.76 Å. There are six inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Ni–O bond distances ranging from 1.96–2.24 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Ni–O bond distances ranging from 1.96–2.37 Å. In the third Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–28°. There are a spread of Ni–O bond distances ranging from 1.96–2.37 Å. In the fourth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Ni–O bond distances ranging from 1.96–2.24 Å. In the fifth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Ni–O bond distances ranging from 1.96–2.37 Å. In the sixth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–28°. There are a spread of Ni–O bond distances ranging from 1.96–2.37 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the third O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form a mixture of distorted edge and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ni+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ni+2.33+ atoms. In the ninth O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form distorted OLa4Ni2 octahedra that share corners with two equivalent OLa4Ni2 octahedra, corners with two equivalent OLa4 tetrahedra, edges with two equivalent OLa4Ni2 octahedra, and faces with two equivalent OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ni+2.33+ atoms. In the twelfth O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form a mixture of distorted edge and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ni+2.33+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ni+2.33+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the sixteenth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–70°. In the seventeenth O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form distorted OLa4Ni2 octahedra that share corners with two equivalent OLa4 tetrahedra and faces with two equivalent OLa4Ni2 octahedra. In the eighteenth O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form distorted OLa4Ni2 octahedra that share an edgeedge with one OLa4 tetrahedra and faces with two equivalent OLa4Ni2 octahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ni+2.33+ atom. In the twentieth O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form distorted OLa4Ni2 octahedra that share corners with two equivalent OLa4Ni2 octahedra, corners with two equivalent OLa4 tetrahedra, edges with two equivalent OLa4Ni2 octahedra, and faces with two equivalent OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the twenty-first O2- site, O2- is bonded to four La3+ and two Ni+2.33+ atoms to form distorted OLa4Ni2 octahedra that share an edgeedge with one OLa4 tetrahedra and faces with four OLa4Ni2 octahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ni+2.33+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ni+2.33+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two Ni+2.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ni+2.33+ atoms.