Materials Data on CaLaMnNbO6 by Materials Project

Abstract

CaLaNbMnO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.87 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.70 Å. Nb5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.66 Å. Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent La3+, one Nb5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one La3+, one Nb5+, and one Mn2+ atom. In the third O2- site, O2- is bonded to one Ca2+, one La3+, one Nb5+, and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OCaLaMnNb tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, two equivalent La3+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Nb5+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded to one Ca2+, one La3+, one Nb5+, and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OCaLaMnNb trigonal pyramids.