Materials Data on Sr4Li3InGe6 by Materials Project

Abstract

Li3Sr4InGe6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to one Sr, two equivalent In, and four Ge atoms to form distorted LiSrIn2Ge4 tetrahedra that share corners with three equivalent LiSrGe4 tetrahedra, edges with two equivalent LiSrIn2Ge4 tetrahedra, and a faceface with one LiSrGe4 tetrahedra. The Li–Sr bond length is 3.40 Å. Both Li–In bond lengths are 3.38 Å. There are a spread of Li–Ge bond distances ranging from 2.81–2.93 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to two equivalent Sr, one In, and four Ge atoms. Both Li–Sr bond lengths are 3.20 Å. The Li–In bond length is 2.90 Å. There are three shorter (2.77 Å) and one longer (2.82 Å) Li–Ge bond lengths. In the third Li site, Li is bonded to one Sr and four Ge atoms to form a mixture of distorted face and corner-sharing LiSrGe4 tetrahedra. The Li–Sr bond length is 3.25 Å. There are a spread of Li–Ge bond distances ranging from 2.75–2.81 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to one In and six Ge atoms. The Sr–In bond length is 3.38 Å. There are a spread of Sr–Ge bond distances ranging from 3.26–3.38 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to four Li, two equivalent In, and seven Ge atoms. Both Sr–In bond lengths are 3.39 Å. There are a spread of Sr–Ge bond distances ranging from 3.27–3.67 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to two equivalent In and nine Ge atoms. Both Sr–In bond lengths are 3.87 Å. There are a spread of Sr–Ge bond distances ranging from 3.32–3.47 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.29–3.48 Å. In is bonded in a 12-coordinate geometry to three Li, five Sr, and four Ge atoms. There are a spread of In–Ge bond distances ranging from 2.82–2.90 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four Li, four Sr, and two equivalent In atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Li, three Sr, and one In atom. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sr, and two Ge atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sr, and two Ge atoms. The Ge–Ge bond length is 2.54 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Sr, one In, and two Ge atoms. The Ge–Ge bond length is 2.52 Å. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sr, and two Ge atoms.