Materials Data on Y7Mg3Ge8 by Materials Project

Abstract

Mg3Y7Ge8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Ge atoms to form distorted corner-sharing MgGe5 square pyramids. There are a spread of Mg–Ge bond distances ranging from 2.78–3.08 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.73–3.15 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.78–3.08 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.98–3.31 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.96–3.35 Å. In the third Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.98–3.30 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.98–3.33 Å. In the fifth Y site, Y is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.87–3.07 Å. In the sixth Y site, Y is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.87–3.05 Å. In the seventh Y site, Y is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.84–3.06 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to three Mg, four Y, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Y, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Y, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Y, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Y, and one Ge atom. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Y, and one Ge atom. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to three Mg, five Y, and one Ge atom. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Y, and one Ge atom.