DOI: 10.17188/1666411
title: Materials Data on Na3Mn5(Ge3O10)2 by Materials Project

description: Na3Mn5(Ge3O10)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.85 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.85 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two MnO6 octahedra, corners with four GeO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Na–O bond distances ranging from 2.24–2.52 Å. There are six inequivalent Mn+2.60+ sites. In the first Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the second Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six GeO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.26 Å. In the third Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five GeO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.28 Å. In the fourth Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four GeO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. In the fifth Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four GeO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.16 Å. In the sixth Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four GeO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Mn–O bond distances ranging from 1.94–2.25 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six MnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four MnO6 octahedra, and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six MnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Ge–O bond distances ranging from 1.78–1.82 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two MnO6 octahedra, and corners with three GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five MnO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with three GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Ge–O bond distances ranging from 1.73–1.81 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.60+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Mn+2.60+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Mn+2.60+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.60+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Mn+2.60+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Mn+2.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Mn+2.60+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+, two Mn+2.60+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Mn+2.60+, and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+, two Mn+2.60+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Na1+, one Mn+2.60+, and one Ge4+ atom to form distorted ONa2MnGe tetrahedra that share corners with two equivalent ONaMn2Ge trigonal pyramids and an edgeedge with one ONa2MnGe tetrahedra. In the sixteenth O2- site, O2- is bonded to one Na1+, two Mn+2.60+, and one Ge4+ atom to form distorted ONaMn2Ge trigonal pyramids that share corners with two equivalent ONa2MnGe tetrahedra, a cornercorner with one OMn3Ge trigonal pyramid, and an edgeedge with one OMn3Ge trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Mn+2.60+, and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the nineteenth O2- site, O2- is bonded to three Mn+2.60+ and one Ge4+ atom to form distorted OMn3Ge trigonal pyramids that share a cornercorner with one ONaMn2Ge trigonal pyramid and edges with two OMn3Ge trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms.