Materials Data on Ba16Zn9Ge80Pd3 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1714124· OSTI ID:1714124

Ba16Pd3Zn9Ge80 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are fourteen 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 3.45–3.70 Å. In the second 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 3.46–3.69 Å. In the third 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 3.46–3.70 Å. In the fourth 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 3.44–3.69 Å. In the fifth 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 3.58–3.73 Å. In the sixth 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 3.64–3.66 Å. In the seventh Ba site, Ba is bonded in a 12-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.61–3.70 Å. In the eighth 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 3.58–3.74 Å. In the ninth 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 3.61–3.70 Å. In the tenth 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 3.59–3.72 Å. In the eleventh Ba site, Ba is bonded in a 12-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.58–3.72 Å. In the twelfth Ba site, Ba is bonded in a 12-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.63–3.66 Å. In the thirteenth Ba site, Ba is bonded in a 12-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.60–3.70 Å. In the fourteenth Ba site, Ba is bonded in a 12-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.58–3.73 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a tetrahedral geometry to four Ge atoms. All Pd–Ge bond lengths are 2.45 Å. In the second Pd site, Pd is bonded in a tetrahedral geometry to four Ge atoms. All Pd–Ge bond lengths are 2.45 Å. In the third Pd site, Pd is bonded in a tetrahedral geometry to four Ge atoms. There are three shorter (2.45 Å) and one longer (2.46 Å) Pd–Ge bond lengths. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a tetrahedral geometry to four Ge atoms. There are one shorter (2.51 Å) and three longer (2.52 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a tetrahedral geometry to four Ge atoms. There are one shorter (2.51 Å) and three longer (2.52 Å) Zn–Ge bond lengths. In the third Zn site, Zn is bonded in a tetrahedral geometry to four Ge atoms. All Zn–Ge bond lengths are 2.52 Å. In the fourth Zn site, Zn is bonded in a tetrahedral geometry to four Ge atoms. There are two shorter (2.54 Å) and two longer (2.55 Å) Zn–Ge bond lengths. In the fifth Zn site, Zn is bonded in a tetrahedral geometry to four Ge atoms. All Zn–Ge bond lengths are 2.54 Å. In the sixth Zn site, Zn is bonded in a tetrahedral geometry to four Ge atoms. All Zn–Ge bond lengths are 2.54 Å. In the seventh Zn site, Zn is bonded in a tetrahedral geometry to four Ge atoms. There are one shorter (2.51 Å) and three longer (2.52 Å) Zn–Ge bond lengths. There are forty-seven 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 two shorter (2.53 Å) and two longer (2.56 Å) Ge–Ge bond lengths. 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 2.52–2.56 Å. In the third 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 2.51–2.55 Å. In the fourth 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 2.51–2.55 Å. In the fifth 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 2.52–2.56 Å. In the sixth 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 2.52–2.56 Å. In the seventh 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 2.52–2.57 Å. In the eighth 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 2.51–2.55 Å. In the ninth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.54 Å) and two longer (2.56 Å) Ge–Ge bond lengths. In the tenth 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 2.53–2.56 Å. In the eleventh Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are two shorter (2.54 Å) and one longer (2.55 Å) Ge–Ge bond lengths. In the twelfth 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 thirteenth 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 2.53–2.56 Å. In the fourteenth 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 fifteenth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are two shorter (2.54 Å) and one longer (2.57 Å) Ge–Ge bond lengths. In the sixteenth 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 2.53–2.56 Å. In the seventeenth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and two Ge atoms. In the eighteenth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. In the nineteenth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. In the twentieth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. In the twenty-first Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and two equivalent Ge atoms. In the twenty-second Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and two equivalent Ge atoms. In the twenty-third Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. In the twenty-fourth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. In the twenty-fifth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. In the twenty-sixth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. In the twenty-seventh Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two equivalent Ge atoms. In the twenty-eighth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two equivalent Ge atoms. In the twenty-ninth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and two equivalent Ge atoms. In the thirtieth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and two equivalent Ge atoms. In the thirty-first Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two equivalent Ge atoms. In the thirty-second Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and two Ge atoms. In the thirty-third Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and two Ge atoms. In the thirty-fourth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. In the thirty-fifth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. In the thirty-sixth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and two equivalent Ge atoms. In the thirty-seventh Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two equivalent Ge atoms. In the thirty-eighth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. In the thirty-ninth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. In the fortieth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. In the forty-first Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two Ge atoms. In the forty-second Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two equivalent Ge atoms. In the forty-third Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two equivalent Ge atoms. In the forty-fourth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and two equivalent Ge atoms. In the forty-fifth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two equivalent Ge atoms. In the forty-sixth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two equivalent Ge atoms. In the forty-seventh Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Zn, and two equivalent Ge atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1714124
• Report Number(s): mp-1229324
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Ge-Pd-Zn
Ba16Zn9Ge80Pd3
crystal structure