Materials Data on Yb7Mg3Si8 by Materials Project

Abstract

Mg3Yb7Si8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si3- atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.25 Å. In the second Mg2+ site, Mg2+ is bonded in a T-shaped geometry to three Si3- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.82 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si3- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.08 Å. There are seven inequivalent Yb+2.57+ sites. In the first Yb+2.57+ site, Yb+2.57+ is bonded to seven Si3- atoms to form distorted corner-sharing YbSi7 pentagonal bipyramids. There are a spread of Yb–Si bond distances ranging from 3.07–3.38 Å. In the second Yb+2.57+ site, Yb+2.57+ is bonded to seven Si3- atoms to form distorted corner-sharing YbSi7 pentagonal bipyramids. There are a spread of Yb–Si bond distances ranging from 3.07–3.34 Å. In the third Yb+2.57+ site, Yb+2.57+ is bonded in a 7-coordinate geometry to seven Si3- atoms. There are a spread of Yb–Si bond distances ranging from 2.95–3.45 Å. In the fourth Yb+2.57+ site, Yb+2.57+ is bonded in a 6-coordinate geometry to six Si3- atoms. There are a spread of Yb–Si bond distances ranging from 3.01–3.15 Å. In the fifth Yb+2.57+ site, Yb+2.57+ is bonded in a 6-coordinate geometry to six Si3- atoms. There are a spread of Yb–Si bond distances ranging from 2.93–3.08 Å. In the sixth Yb+2.57+ site, Yb+2.57+ is bonded in a 6-coordinate geometry to six Si3- atoms. There are a spread of Yb–Si bond distances ranging from 2.98–3.08 Å. In the seventh Yb+2.57+ site, Yb+2.57+ is bonded in a 6-coordinate geometry to six Si3- atoms. There are a spread of Yb–Si bond distances ranging from 2.88–3.04 Å. There are eight inequivalent Si3- sites. In the first Si3- site, Si3- is bonded in a 9-coordinate geometry to three Mg2+, five Yb+2.57+, and one Si3- atom. The Si–Si bond length is 2.36 Å. In the second Si3- site, Si3- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six Yb+2.57+, and one Si3- atom. The Si–Si bond length is 2.39 Å. In the third Si3- site, Si3- is bonded in a 8-coordinate geometry to three Mg2+, four Yb+2.57+, and one Si3- atom. In the fourth Si3- site, Si3- is bonded in a 8-coordinate geometry to one Mg2+, six Yb+2.57+, and one Si3- atom. In the fifth Si3- site, Si3- is bonded in a 9-coordinate geometry to two Mg2+, six Yb+2.57+, and one Si3- atom. The Si–Si bond length is 2.41 Å. In the sixth Si3- site, Si3- is bonded in a 8-coordinate geometry to one Mg2+, six Yb+2.57+, and one Si3- atom. The Si–Si bond length is 2.33 Å. In the seventh Si3- site, Si3- is bonded in a 8-coordinate geometry to seven Yb+2.57+ and one Si3- atom. In the eighth Si3- site, Si3- is bonded in a 8-coordinate geometry to two Mg2+, five Yb+2.57+, and one Si3- atom.