Materials Data on Na15SnGe8P by Materials Project

Abstract

Na15Ge8SnP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to four Ge and one P atom. There are a spread of Na–Ge bond distances ranging from 3.02–3.26 Å. The Na–P bond length is 2.89 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to two equivalent Sn, two Ge, and one P atom. Both Na–Sn bond lengths are 3.72 Å. There are one shorter (3.17 Å) and one longer (3.20 Å) Na–Ge bond lengths. The Na–P bond length is 2.93 Å. In the third Na site, Na is bonded in a 12-coordinate geometry to two equivalent Sn and four Ge atoms. Both Na–Sn bond lengths are 3.52 Å. There are a spread of Na–Ge bond distances ranging from 3.35–3.44 Å. In the fourth Na site, Na is bonded to one Sn, two equivalent Ge, and one P atom to form corner-sharing NaSnGe2P tetrahedra. The Na–Sn bond length is 3.25 Å. Both Na–Ge bond lengths are 3.22 Å. The Na–P bond length is 3.03 Å. In the fifth Na site, Na is bonded in a 2-coordinate geometry to one Sn and five Ge atoms. The Na–Sn bond length is 3.75 Å. There are a spread of Na–Ge bond distances ranging from 3.16–3.40 Å. In the sixth Na site, Na is bonded in a 1-coordinate geometry to four equivalent Ge and one P atom. All Na–Ge bond lengths are 3.13 Å. The Na–P bond length is 2.89 Å. Sn is bonded in a 2-coordinate geometry to fourteen Na atoms. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to eight Na and three Ge atoms. There are two shorter (2.59 Å) and one longer (2.65 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Na and three Ge atoms. Both Ge–Ge bond lengths are 2.65 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to seven Na and three Ge atoms. The Ge–Ge bond length is 2.56 Å. P is bonded in a 9-coordinate geometry to nine Na atoms.