DOI: 10.17188/1730069
title: Materials Data on Na6Sn4Ge5O22 by Materials Project

description: Na6Sn4Ge5O22 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.62 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.67 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.61 Å. In the fourth Na site, Na is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.55 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.83 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.61 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two SnO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Sn–O bond distances ranging from 2.05–2.13 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two SnO6 octahedra, corners with three GeO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 Å. In the third Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two SnO6 octahedra and corners with five GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Sn–O bond distances ranging from 2.06–2.12 Å. In the fourth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two SnO6 octahedra, corners with four GeO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There is three shorter (1.77 Å) and one longer (1.80 Å) Ge–O bond length. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Ge–O bond distances ranging from 1.78–1.81 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Ge atom. In the second O site, O is bonded to two Na, one Sn, and one Ge atom to form distorted ONa2SnGe tetrahedra that share a cornercorner with one ONa2SnGe tetrahedra, corners with two equivalent ONa2SnGe trigonal pyramids, an edgeedge with one ONa2SnGe tetrahedra, and an edgeedge with one ONaSn3 trigonal pyramid. In the third O site, O is bonded to one Na and three Sn atoms to form a mixture of edge and corner-sharing ONaSn3 trigonal pyramids. In the fourth O site, O is bonded to two Na, one Sn, and one Ge atom to form distorted ONa2SnGe tetrahedra that share a cornercorner with one ONa2SnGe tetrahedra, corners with three ONa2SnGe trigonal pyramids, and an edgeedge with one ONaSn3 trigonal pyramid. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the sixth O site, O is bonded in a trigonal planar geometry to three Sn atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Sn, and one Ge atom. In the eighth O site, O is bonded to two Na, one Sn, and one Ge atom to form a mixture of distorted edge and corner-sharing ONa2SnGe trigonal pyramids. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Ge atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na and two Ge atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na, one Sn, and one Ge atom. In the twelfth O site, O is bonded to two equivalent Na, one Sn, and one Ge atom to form a mixture of distorted edge and corner-sharing ONa2SnGe trigonal pyramids. In the thirteenth O site, O is bonded to two equivalent Na, one Sn, and one Ge atom to form distorted ONa2SnGe trigonal pyramids that share a cornercorner with one ONa2SnGe tetrahedra, a cornercorner with one ONaSn3 trigonal pyramid, and an edgeedge with one ONa2SnGe trigonal pyramid. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to one Na, one Sn, and one Ge atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Sn, and one Ge atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Sn, and one Ge atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Sn, and one Ge atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Na and two Ge atoms. In the nineteenth O site, O is bonded to two Na, one Sn, and one Ge atom to form ONa2SnGe tetrahedra that share corners with four ONaSn3 trigonal pyramids and an edgeedge with one ONa2SnGe tetrahedra. In the twentieth O site, O is bonded to two equivalent Na, one Sn, and one Ge atom to form distorted ONa2SnGe trigonal pyramids that share corners with six ONa2SnGe tetrahedra, a cornercorner with one ONaSn3 trigonal pyramid, and an edgeedge with one ONa2SnGe trigonal pyramid. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Na and one Sn atom. In the twenty-second O site, O is bonded in a T-shaped geometry to two Na and one Sn atom.