Materials Data on Sr3(AlIn2)2 by Materials Project

Abstract

Sr3(In2Al)2 is Titanium Disilicide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to seven In and five Al atoms. There are a spread of Sr–In bond distances ranging from 3.38–3.82 Å. There are a spread of Sr–Al bond distances ranging from 3.40–3.76 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to eight In and two Al atoms. There are a spread of Sr–In bond distances ranging from 3.35–3.79 Å. There are one shorter (3.30 Å) and one longer (3.50 Å) Sr–Al bond lengths. In the third Sr site, Sr is bonded in a 12-coordinate geometry to nine In and three equivalent Al atoms. There are a spread of Sr–In bond distances ranging from 3.34–3.80 Å. There are one shorter (3.29 Å) and two longer (3.83 Å) Sr–Al bond lengths. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to six In and six Al atoms. There are a spread of Sr–In bond distances ranging from 3.39–3.77 Å. There are a spread of Sr–Al bond distances ranging from 3.40–3.76 Å. In the fifth Sr site, Sr is bonded in a 12-coordinate geometry to nine In and three Al atoms. There are a spread of Sr–In bond distances ranging from 3.42–3.78 Å. There are one shorter (3.51 Å) and two longer (3.55 Å) Sr–Al bond lengths. In the sixth Sr site, Sr is bonded in a 12-coordinate geometry to nine In and three Al atoms. There are a spread of Sr–In bond distances ranging from 3.42–3.83 Å. There are one shorter (3.53 Å) and two longer (3.56 Å) Sr–Al bond lengths. There are eight inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Sr, three In, and one Al atom. There are two shorter (3.05 Å) and one longer (3.08 Å) In–In bond lengths. The In–Al bond length is 2.87 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Sr, three In, and one Al atom. There are two shorter (3.05 Å) and one longer (3.08 Å) In–In bond lengths. The In–Al bond length is 2.87 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Sr, one In, and three Al atoms. The In–In bond length is 2.97 Å. There are one shorter (2.96 Å) and two longer (2.99 Å) In–Al bond lengths. In the fourth In site, In is bonded in a 10-coordinate geometry to six Sr, two In, and two equivalent Al atoms. The In–In bond length is 2.97 Å. Both In–Al bond lengths are 2.97 Å. In the fifth In site, In is bonded in a 10-coordinate geometry to six Sr, two In, and two equivalent Al atoms. The In–In bond length is 2.93 Å. Both In–Al bond lengths are 2.95 Å. In the sixth In site, In is bonded in a 10-coordinate geometry to six Sr, one In, and three Al atoms. There are one shorter (2.97 Å) and two longer (3.00 Å) In–Al bond lengths. In the seventh In site, In is bonded in a 10-coordinate geometry to six Sr, three In, and one Al atom. The In–Al bond length is 2.93 Å. In the eighth In site, In is bonded in a 10-coordinate geometry to six Sr, three In, and one Al atom. The In–Al bond length is 2.93 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to six Sr, three In, and one Al atom. The Al–Al bond length is 2.82 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to four Sr and four In atoms. In the third Al site, Al is bonded in a 10-coordinate geometry to six Sr and four In atoms. In the fourth Al site, Al is bonded in a 10-coordinate geometry to six Sr, three In, and one Al atom.