DOI: 10.17188/1204004
title: Materials Data on Sr13(MgSi10)2 by Materials Project

description: Sr13(MgSi10)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are eight inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of Sr–Si bond distances ranging from 3.30–3.60 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Sr–Si bond distances ranging from 3.01–3.67 Å. In the third Sr site, Sr is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Sr–Si bond distances ranging from 3.02–3.71 Å. In the fourth Sr site, Sr is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sr–Si bond distances ranging from 3.09–3.49 Å. In the fifth Sr site, Sr is bonded in a 1-coordinate geometry to ten Si atoms. There are a spread of Sr–Si bond distances ranging from 3.09–3.49 Å. In the sixth Sr site, Sr is bonded to twelve Si atoms to form a mixture of face and edge-sharing SrSi12 cuboctahedra. There are a spread of Sr–Si bond distances ranging from 3.34–3.47 Å. In the seventh Sr site, Sr is bonded in a 8-coordinate geometry to two Mg and six Si atoms. There are one shorter (3.37 Å) and one longer (3.39 Å) Sr–Mg bond lengths. There are a spread of Sr–Si bond distances ranging from 3.29–3.35 Å. In the eighth Sr site, Sr is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Sr–Si bond distances ranging from 3.23–3.46 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Sr and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–2.87 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Sr and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–2.92 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Sr and two Si atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to six Sr, one Mg, and two Si atoms. The Si–Si bond length is 2.40 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Sr and three Si atoms. There are one shorter (2.35 Å) and one longer (2.37 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Sr, one Mg, and three Si atoms. There are one shorter (2.39 Å) and two longer (2.42 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Sr and two Si atoms. The Si–Si bond length is 2.42 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Sr and three Si atoms. There are one shorter (2.34 Å) and one longer (2.37 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Sr and three Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Sr, one Mg, and one Si atom. In the ninth Si site, Si is bonded in a 1-coordinate geometry to six Sr, one Mg, and two Si atoms. The Si–Si bond length is 2.41 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to seven Sr and two Si atoms. The Si–Si bond length is 2.35 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to six Sr and three Si atoms. The Si–Si bond length is 2.34 Å. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to five Sr, one Mg, and two Si atoms. The Si–Si bond length is 2.37 Å. In the thirteenth Si site, Si is bonded in a 8-coordinate geometry to five Sr, one Mg, and two Si atoms. The Si–Si bond length is 2.42 Å. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to five Sr, one Mg, and three Si atoms. The Si–Si bond length is 2.39 Å. In the fifteenth Si site, Si is bonded in a 9-coordinate geometry to seven Sr and two Si atoms. The Si–Si bond length is 2.42 Å. In the sixteenth Si site, Si is bonded in a 9-coordinate geometry to six Sr and three Si atoms. The Si–Si bond length is 2.36 Å. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to six Sr and three Si atoms. The Si–Si bond length is 2.36 Å. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to seven Sr, one Mg, and one Si atom.