DOI: 10.17188/1742936
title: Materials Data on Ba51(Pd12O5)2 by Materials Project

description: Ba51(Pd12O5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifty-one inequivalent Ba sites. In the first Ba site, Ba is bonded in a tetrahedral geometry to four Pd atoms. There are a spread of Ba–Pd bond distances ranging from 3.02–3.04 Å. In the second Ba site, Ba is bonded in a tetrahedral geometry to four Pd atoms. There are two shorter (3.01 Å) and two longer (3.04 Å) Ba–Pd bond lengths. In the third Ba site, Ba is bonded in a tetrahedral geometry to four Pd atoms. There are a spread of Ba–Pd bond distances ranging from 3.02–3.04 Å. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to three Pd atoms. There are two shorter (3.23 Å) and one longer (3.25 Å) Ba–Pd bond lengths. In the fifth Ba site, Ba is bonded in a 3-coordinate geometry to three Pd atoms. There are two shorter (3.25 Å) and one longer (3.26 Å) Ba–Pd bond lengths. In the sixth Ba site, Ba is bonded in a 3-coordinate geometry to three Pd atoms. There are two shorter (3.24 Å) and one longer (3.26 Å) Ba–Pd bond lengths. In the seventh Ba site, Ba is bonded in a 3-coordinate geometry to three Pd atoms. There are one shorter (3.22 Å) and two longer (3.23 Å) Ba–Pd bond lengths. In the eighth Ba site, Ba is bonded in a 3-coordinate geometry to three Pd atoms. There are two shorter (3.23 Å) and one longer (3.24 Å) Ba–Pd bond lengths. In the ninth Ba site, Ba is bonded in a 3-coordinate geometry to three Pd atoms. All Ba–Pd bond lengths are 3.23 Å. In the tenth Ba site, Ba is bonded in a 3-coordinate geometry to three Pd atoms. There are one shorter (3.24 Å) and two longer (3.25 Å) Ba–Pd bond lengths. In the eleventh Ba site, Ba is bonded in a 3-coordinate geometry to three Pd atoms. There are one shorter (3.24 Å) and two longer (3.26 Å) Ba–Pd bond lengths. In the twelfth Ba site, Ba is bonded in a 3-coordinate geometry to three Pd atoms. There are a spread of Ba–Pd bond distances ranging from 3.23–3.25 Å. In the thirteenth Ba site, Ba is bonded in a 3-coordinate geometry to three Pd atoms. There are a spread of Ba–Pd bond distances ranging from 3.22–3.26 Å. In the fourteenth Ba site, Ba is bonded in a 3-coordinate geometry to three Pd atoms. There are two shorter (3.24 Å) and one longer (3.25 Å) Ba–Pd bond lengths. In the fifteenth Ba site, Ba is bonded in a 3-coordinate geometry to three Pd atoms. There are one shorter (3.24 Å) and two longer (3.25 Å) Ba–Pd bond lengths. In the sixteenth Ba site, Ba is bonded in a 4-coordinate geometry to two Pd and two O atoms. There are one shorter (3.22 Å) and one longer (3.23 Å) Ba–Pd bond lengths. There are one shorter (2.79 Å) and one longer (2.83 Å) Ba–O bond lengths. In the seventeenth Ba site, Ba is bonded in a 4-coordinate geometry to two Pd and two O atoms. There are one shorter (3.20 Å) and one longer (3.21 Å) Ba–Pd bond lengths. There are one shorter (2.74 Å) and one longer (2.79 Å) Ba–O bond lengths. In the eighteenth Ba site, Ba is bonded in a 4-coordinate geometry to two Pd and two O atoms. There are one shorter (3.21 Å) and one longer (3.22 Å) Ba–Pd bond lengths. There are one shorter (2.79 Å) and one longer (2.83 Å) Ba–O bond lengths. In the nineteenth Ba site, Ba is bonded in a 4-coordinate geometry to two Pd and two O atoms. There are one shorter (3.22 Å) and one longer (3.23 Å) Ba–Pd bond lengths. There are one shorter (2.77 Å) and one longer (2.83 Å) Ba–O bond lengths. In the twentieth Ba site, Ba is bonded in a 5-coordinate geometry to two Pd and three O atoms. There are one shorter (3.23 Å) and one longer (3.25 Å) Ba–Pd bond lengths. There are one shorter (2.82 Å) and two longer (2.91 Å) Ba–O bond lengths. In the twenty-first Ba site, Ba is bonded in a 4-coordinate geometry to two Pd and two O atoms. Both Ba–Pd bond lengths are 3.23 Å. There are one shorter (2.77 Å) and one longer (2.83 Å) Ba–O bond lengths. In the twenty-second Ba site, Ba is bonded in a 3-coordinate geometry to two Pd and one O atom. There are one shorter (3.18 Å) and one longer (3.19 Å) Ba–Pd bond lengths. The Ba–O bond length is 2.76 Å. In the twenty-third Ba site, Ba is bonded in a 4-coordinate geometry to two Pd and two O atoms. There are one shorter (3.21 Å) and one longer (3.23 Å) Ba–Pd bond lengths. There are one shorter (2.74 Å) and one longer (2.80 Å) Ba–O bond lengths. In the twenty-fourth Ba site, Ba is bonded in a 3-coordinate geometry to two Pd and one O atom. Both Ba–Pd bond lengths are 3.19 Å. The Ba–O bond length is 2.75 Å. In the twenty-fifth Ba site, Ba is bonded in a 3-coordinate geometry to two Pd and one O atom. There are one shorter (3.17 Å) and one longer (3.19 Å) Ba–Pd bond lengths. The Ba–O bond length is 2.74 Å. In the twenty-sixth Ba site, Ba is bonded in a 4-coordinate geometry to two Pd and two O atoms. There are one shorter (3.20 Å) and one longer (3.23 Å) Ba–Pd bond lengths. There are one shorter (2.73 Å) and one longer (2.80 Å) Ba–O bond lengths. In the twenty-seventh Ba site, Ba is bonded in a 3-coordinate geometry to two Pd and one O atom. Both Ba–Pd bond lengths are 3.18 Å. The Ba–O bond length is 2.75 Å. In the twenty-eighth Ba site, Ba is bonded in a 3-coordinate geometry to two Pd and one O atom. There are one shorter (3.18 Å) and one longer (3.19 Å) Ba–Pd bond lengths. The Ba–O bond length is 2.76 Å. In the twenty-ninth Ba site, Ba is bonded in a 3-coordinate geometry to two Pd and one O atom. There are one shorter (3.16 Å) and one longer (3.17 Å) Ba–Pd bond lengths. The Ba–O bond length is 2.69 Å. In the thirtieth Ba site, Ba is bonded in a 3-coordinate geometry to two Pd and one O atom. Both Ba–Pd bond lengths are 3.18 Å. The Ba–O bond length is 2.76 Å. In the thirty-first Ba site, Ba is bonded in a 4-coordinate geometry to two Pd and two O atoms. There are one shorter (3.20 Å) and one longer (3.22 Å) Ba–Pd bond lengths. There are one shorter (2.78 Å) and one longer (2.84 Å) Ba–O bond lengths. In the thirty-second Ba site, Ba is bonded in a 4-coordinate geometry to two Pd and two O atoms. Both Ba–Pd bond lengths are 3.22 Å. There are one shorter (2.73 Å) and one longer (2.79 Å) Ba–O bond lengths. In the thirty-third Ba site, Ba is bonded in a 4-coordinate geometry to two Pd and two O atoms. There are one shorter (3.22 Å) and one longer (3.23 Å) Ba–Pd bond lengths. There are one shorter (2.77 Å) and one longer (2.84 Å) Ba–O bond lengths. In the thirty-fourth Ba site, Ba is bonded in a 4-coordinate geometry to two Pd and two O atoms. Both Ba–Pd bond lengths are 3.32 Å. There are one shorter (2.76 Å) and one longer (2.84 Å) Ba–O bond lengths. In the thirty-fifth Ba site, Ba is bonded in a 2-coordinate geometry to two Pd and two O atoms. Both Ba–Pd bond lengths are 3.32 Å. There are one shorter (2.73 Å) and one longer (2.82 Å) Ba–O bond lengths. In the thirty-sixth Ba site, Ba is bonded in a 4-coordinate geometry to two Pd and two O atoms. Both Ba–Pd bond lengths are 3.32 Å. There are one shorter (2.77 Å) and one longer (2.84 Å) Ba–O bond lengths. In the thirty-seventh Ba site, Ba is bonded in a 4-coordinate geometry to two Pd and two O atoms. Both Ba–Pd bond lengths are 3.33 Å. There are one shorter (2.77 Å) and one longer (2.87 Å) Ba–O bond lengths. In the thirty-eighth Ba site, Ba is bonded in a 5-coordinate geometry to two Pd and three O atoms. There are one shorter (3.33 Å) and one longer (3.34 Å) Ba–Pd bond lengths. There are one shorter (2.83 Å) and two longer (2.90 Å) Ba–O bond lengths. In the thirty-ninth Ba site, Ba is bonded in a 4-coordinate geometry to two Pd and two O atoms. Both Ba–Pd bond lengths are 3.33 Å. There are one shorter (2.78 Å) and one longer (2.88 Å) Ba–O bond lengths. In the fortieth Ba site, Ba is bonded in a 1-coordinate geometry to two Pd and one O atom. There are one shorter (3.29 Å) and one longer (3.30 Å) Ba–Pd bond lengths. The Ba–O bond length is 2.82 Å. In the forty-first Ba site, Ba is bonded in a 4-coordinate geometry to two Pd and two O atoms. Both Ba–Pd bond lengths are 3.31 Å. There are one shorter (2.74 Å) and one longer (2.81 Å) Ba–O bond lengths. In the forty-second Ba site, Ba is bonded in a 1-coordinate geometry to two Pd and one O atom. There are one shorter (3.29 Å) and one longer (3.30 Å) Ba–Pd bond lengths. The Ba–O bond length is 2.83 Å. In the forty-third Ba site, Ba is bonded in a 1-coordinate geometry to two Pd and one O atom. There are one shorter (3.30 Å) and one longer (3.31 Å) Ba–Pd bond lengths. The Ba–O bond length is 2.85 Å. In the forty-fourth Ba site, Ba is bonded in a 4-coordinate geometry to two Pd and two O atoms. Both Ba–Pd bond lengths are 3.32 Å. There are one shorter (2.74 Å) and one longer (2.84 Å) Ba–O bond lengths. In the forty-fifth Ba site, Ba is bonded in a 1-coordinate geometry to two Pd and one O atom. Both Ba–Pd bond lengths are 3.30 Å. The Ba–O bond length is 2.84 Å. In the forty-sixth Ba site, Ba is bonded in a 1-coordinate geometry to two Pd and one O atom. Both Ba–Pd bond lengths are 3.29 Å. The Ba–O bond length is 2.82 Å. In the forty-seventh Ba site, Ba is bonded in a 1-coordinate geometry to two Pd and one O atom. Both Ba–Pd bond lengths are 3.29 Å. The Ba–O bond length is 2.76 Å. In the forty-eighth Ba site, Ba is bonded in a 1-coordinate geometry to two Pd and one O atom. There are one shorter (3.29 Å) and one longer (3.30 Å) Ba–Pd bond lengths. The Ba–O bond length is 2.80 Å. In the forty-ninth Ba site, Ba is bonded in a 4-coordinate geometry to two Pd and two O atoms. There are one shorter (3.32 Å) and one longer (3.33 Å) Ba–Pd bond lengths. There are one shorter (2.78 Å) and one longer (2.87 Å) Ba–O bond lengths. In the fiftieth Ba site, Ba is bonded in a 4-coordinate geometry to two Pd and two O atoms. Both Ba–Pd bond lengths are 3.33 Å. There are one shorter (2.75 Å) and one longer (2.86 Å) Ba–O bond lengths. In the fifty-first Ba site, Ba is bonded in a 4-coordinate geometry to two Pd and two O atoms. Both Ba–Pd bond lengths are 3.32 Å. There are one shorter (2.78 Å) and one longer (2.87 Å) Ba–O bond lengths. There are twenty-four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four Ba atoms. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four Ba atoms. In the third Pd site, Pd is bonded in a 4-coordinate geometry to four Ba atoms. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to four Ba atoms. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to four Ba atoms. In the sixth Pd site, Pd is bonded in a 4-coordinate geometry to four Ba atoms. In the seventh Pd site, Pd is bonded in a 4-coordinate geometry to four Ba atoms. In the eighth Pd site, Pd is bonded in a 4-coordinate geometry to four Ba atoms. In the ninth Pd site, Pd is bonded in a 4-coordinate geometry to four Ba atoms. In the tenth Pd site, Pd is bonded in a 4-coordinate geometry to four Ba atoms. In the eleventh Pd site, Pd is bonded in a 4-coordinate geometry to four Ba atoms. In the twelfth Pd site, Pd is bonded in a 4-coordinate geometry to four Ba atoms. In the thirteenth Pd site, Pd is bonded in a 6-coordinate geometry to six Ba atoms. In the fourteenth Pd site, Pd is bonded in a 6-coordinate geometry to six Ba atoms. In the fifteenth Pd site, Pd is bonded in a 6-coordinate geometry to six Ba atoms. In the sixteenth Pd site, Pd is bonded to six Ba atoms to form distorted PdBa6 pentagonal pyramids that share a faceface with one OBa6 octahedra. In the seventeenth Pd site, Pd is bonded in a 6-coordinate geometry to six Ba atoms. In the eighteenth Pd site, Pd is bonded to six Ba atoms to form distorted PdBa6 pentagonal pyramids that share a faceface with one OBa6 octahedra. In the nineteenth Pd site, Pd is bonded in a 6-coordinate geometry to six Ba atoms. In the twentieth Pd site, Pd is bonded in a 6-coordinate geometry to six Ba atoms. In the twenty-first Pd site, Pd is bonded in a 6-coordinate geometry to six Ba atoms. In the twenty-second Pd site, Pd is bonded in a 6-coordinate geometry to six Ba atoms. In the twenty-third Pd site, Pd is bond