Materials Data on SrIn6Cu7 by Materials Project

Abstract

SrCu7In6 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to twelve Cu and twelve In atoms. There are a spread of Sr–Cu bond distances ranging from 3.69–3.98 Å. There are a spread of Sr–In bond distances ranging from 3.54–3.65 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to twelve Cu and twelve In atoms. There are a spread of Sr–Cu bond distances ranging from 3.67–3.99 Å. There are a spread of Sr–In bond distances ranging from 3.55–3.65 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Sr, four Cu, and six In atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.72 Å. There are a spread of Cu–In bond distances ranging from 2.75–2.90 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Sr, three Cu, and seven In atoms. There are one shorter (2.58 Å) and two longer (2.78 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.71–3.08 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to two Sr, six Cu, and four In atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.76 Å. There are a spread of Cu–In bond distances ranging from 2.66–2.68 Å. In the fourth Cu site, Cu is bonded in a cuboctahedral geometry to six Cu and six In atoms. There are two shorter (2.56 Å) and three longer (2.57 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.82–3.06 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Sr, four Cu, and six In atoms. The Cu–Cu bond length is 2.58 Å. There are a spread of Cu–In bond distances ranging from 2.73–2.92 Å. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to two Sr, four Cu, and six In atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.75 Å. There are a spread of Cu–In bond distances ranging from 2.66–2.92 Å. In the seventh Cu site, Cu is bonded in a 11-coordinate geometry to two Sr, five Cu, and five In atoms. There are one shorter (2.65 Å) and one longer (2.76 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.67–2.87 Å. In the eighth Cu site, Cu is bonded in a cuboctahedral geometry to six Cu and six In atoms. There are two shorter (2.84 Å) and four longer (2.95 Å) Cu–In bond lengths. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to two Sr, five Cu, and five In atoms. There are a spread of Cu–In bond distances ranging from 2.66–2.86 Å. In the tenth Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Sr, three Cu, and seven In atoms. There are a spread of Cu–In bond distances ranging from 2.74–3.01 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to two Sr, seven Cu, and two In atoms. There are one shorter (3.00 Å) and one longer (3.04 Å) In–In bond lengths. In the second In site, In is bonded in a 2-coordinate geometry to two equivalent Sr, six Cu, and five In atoms. There are a spread of In–In bond distances ranging from 3.01–3.35 Å. In the third In site, In is bonded in a 11-coordinate geometry to two Sr, seven Cu, and two In atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) In–In bond lengths. In the fourth In site, In is bonded in a 11-coordinate geometry to two Sr, seven Cu, and two In atoms. The In–In bond length is 3.03 Å. In the fifth In site, In is bonded in a 2-coordinate geometry to two Sr, seven Cu, and two In atoms. The In–In bond length is 3.04 Å. In the sixth In site, In is bonded in a 2-coordinate geometry to two equivalent Sr, six Cu, and four In atoms. In the seventh In site, In is bonded in a 2-coordinate geometry to two equivalent Sr, five Cu, and four In atoms. In the eighth In site, In is bonded in a 2-coordinate geometry to two equivalent Sr, five Cu, and four In atoms.