Materials Data on Ba4Zn2CuGe20 by Materials Project

Abstract

Ba4CuZn2Ge20 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.45–3.69 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.60–3.67 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.61–3.66 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.60–3.66 Å. Cu is bonded in a tetrahedral geometry to four Ge atoms. All Cu–Ge bond lengths are 2.44 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a tetrahedral geometry to four Ge atoms. All Zn–Ge bond lengths are 2.51 Å. In the second Zn site, Zn is bonded in a tetrahedral geometry to four Ge atoms. All Zn–Ge bond lengths are 2.52 Å. There are twelve inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.55 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.53–2.55 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Cu, and two Ge atoms. The Ge–Ge bond length is 2.55 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. The Ge–Ge bond length is 2.53 Å. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Cu, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. The Ge–Ge bond length is 2.53 Å. In the seventh Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. The Ge–Ge bond length is 2.53 Å. In the eighth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å. In the ninth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Cu, and two equivalent Ge atoms. In the tenth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two equivalent Ge atoms. In the eleventh Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.51 Å. In the twelfth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.50 Å.