Materials Data on Ca3Mn2(GeO4)3 by Materials Project

Abstract

Ca3Mn2Ge3O12 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.59 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.56 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.15 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ge–O bond lengths are 1.79 Å. In the third Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ge–O bond lengths are 1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mn3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mn3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn3+, and one Ge4+ atom.