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DOE OSTI2020

Materials Data on Ba19(InN)9 by Materials Project

Ba19(InN)9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-eight inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.74–4.04 Å. There are a spread of Ba–N bond distances ranging from 2.78–3.12 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.96–4.04 Å. There are a spread of Ba–N bond distances ranging from 2.77–2.80 Å. In the third Ba site, Ba is bonded to five N atoms to form edge-sharing BaN5 square pyramids. There are a spread of Ba–N bond distances ranging from 2.62–3.07 Å. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to two In and three N atoms. There are one shorter (4.01 Å) and one longer (4.03 Å) Ba–In bond lengths. There are one shorter (2.69 Å) and two longer (2.71 Å) Ba–N bond lengths. In the fifth Ba site, Ba is bonded in a distorted L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.68–4.08 Å. There are one shorter (2.58 Å) and one longer (2.65 Å) Ba–N bond lengths. In the sixth Ba site, Ba is bonded in a 3-coordinate geometry to one In and three N atoms. The Ba–In bond length is 3.92 Å. There are a spread of Ba–N bond distances ranging from 2.71–2.87 Å. In the seventh Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.76–4.05 Å. There are a spread of Ba–N bond distances ranging from 2.76–3.14 Å. In the eighth Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 4.21–4.30 Å. There are a spread of Ba–N bond distances ranging from 2.73–2.95 Å. In the ninth Ba site, Ba is bonded in a 3-coordinate geometry to two In and three N atoms. Both Ba–In bond lengths are 4.02 Å. There are one shorter (2.68 Å) and two longer (2.71 Å) Ba–N bond lengths. In the tenth Ba site, Ba is bonded in a 3-coordinate geometry to one In and three N atoms. The Ba–In bond length is 3.93 Å. There are a spread of Ba–N bond distances ranging from 2.70–2.87 Å. In the eleventh Ba site, Ba is bonded in a rectangular see-saw-like geometry to one In and four N atoms. The Ba–In bond length is 4.38 Å. There are a spread of Ba–N bond distances ranging from 2.66–3.06 Å. In the twelfth Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.94–4.06 Å. There are two shorter (2.77 Å) and one longer (2.82 Å) Ba–N bond lengths. In the thirteenth Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 4.19–4.30 Å. There are a spread of Ba–N bond distances ranging from 2.73–2.95 Å. In the fourteenth Ba site, Ba is bonded in a distorted L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.66–4.07 Å. There are one shorter (2.50 Å) and one longer (2.75 Å) Ba–N bond lengths. In the fifteenth Ba site, Ba is bonded in a 3-coordinate geometry to one In and three N atoms. The Ba–In bond length is 3.94 Å. There are a spread of Ba–N bond distances ranging from 2.69–2.89 Å. In the sixteenth Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.96–4.03 Å. There are a spread of Ba–N bond distances ranging from 2.77–2.80 Å. In the seventeenth Ba site, Ba is bonded in an L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.86–4.25 Å. Both Ba–N bond lengths are 2.67 Å. In the eighteenth Ba site, Ba is bonded in an L-shaped geometry to five In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.70–4.20 Å. There are one shorter (2.67 Å) and one longer (2.71 Å) Ba–N bond lengths. In the nineteenth Ba site, Ba is bonded in a 3-coordinate geometry to one In and three N atoms. The Ba–In bond length is 3.92 Å. There are a spread of Ba–N bond distances ranging from 2.69–2.88 Å. In the twentieth Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.98–4.05 Å. There are a spread of Ba–N bond distances ranging from 2.77–2.81 Å. In the twenty-first Ba site, Ba is bonded in an L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.87–4.25 Å. Both Ba–N bond lengths are 2.67 Å. In the twenty-second Ba site, Ba is bonded in an L-shaped geometry to five In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.71–4.18 Å. There are one shorter (2.67 Å) and one longer (2.71 Å) Ba–N bond lengths. In the twenty-third Ba site, Ba is bonded in a distorted L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.83–4.04 Å. There are one shorter (2.61 Å) and one longer (2.67 Å) Ba–N bond lengths. In the twenty-fourth Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 4.20–4.31 Å. There are a spread of Ba–N bond distances ranging from 2.73–2.98 Å. In the twenty-fifth Ba site, Ba is bonded in an L-shaped geometry to five In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.71–4.20 Å. There are one shorter (2.67 Å) and one longer (2.71 Å) Ba–N bond lengths. In the twenty-sixth Ba site, Ba is bonded in a distorted L-shaped geometry to six In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.66–4.05 Å. There are one shorter (2.78 Å) and one longer (2.80 Å) Ba–N bond lengths. In the twenty-seventh Ba site, Ba is bonded in a 3-coordinate geometry to two In and three N atoms. There are one shorter (3.70 Å) and one longer (3.71 Å) Ba–In bond lengths. There are two shorter (2.68 Å) and one longer (2.87 Å) Ba–N bond lengths. In the twenty-eighth Ba site, Ba is bonded in a rectangular see-saw-like geometry to one In and four N atoms. The Ba–In bond length is 4.37 Å. There are a spread of Ba–N bond distances ranging from 2.66–3.04 Å. In the twenty-ninth Ba site, Ba is bonded in a rectangular see-saw-like geometry to one In and four N atoms. The Ba–In bond length is 4.39 Å. There are a spread of Ba–N bond distances ranging from 2.67–3.05 Å. In the thirtieth Ba site, Ba is bonded in a 3-coordinate geometry to two In and three N atoms. There are one shorter (3.70 Å) and one longer (3.71 Å) Ba–In bond lengths. There are two shorter (2.68 Å) and one longer (2.87 Å) Ba–N bond lengths. In the thirty-first Ba site, Ba is bonded in a distorted L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.66–4.07 Å. There are one shorter (2.50 Å) and one longer (2.75 Å) Ba–N bond lengths. In the thirty-second Ba site, Ba is bonded in an L-shaped geometry to five In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.70–4.17 Å. There are one shorter (2.67 Å) and one longer (2.71 Å) Ba–N bond lengths. In the thirty-third Ba site, Ba is bonded in a rectangular see-saw-like geometry to one In and four N atoms. The Ba–In bond length is 4.38 Å. There are a spread of Ba–N bond distances ranging from 2.66–3.07 Å. In the thirty-fourth Ba site, Ba is bonded in a distorted L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.81–4.04 Å. There are one shorter (2.61 Å) and one longer (2.67 Å) Ba–N bond lengths. In the thirty-fifth Ba site, Ba is bonded to five N atoms to form edge-sharing BaN5 square pyramids. There are a spread of Ba–N bond distances ranging from 2.62–3.07 Å. In the thirty-sixth Ba site, Ba is bonded in a distorted L-shaped geometry to six In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.67–4.05 Å. There are one shorter (2.79 Å) and one longer (2.80 Å) Ba–N bond lengths. In the thirty-seventh Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 4.18–4.29 Å. There are a spread of Ba–N bond distances ranging from 2.74–3.00 Å. In the thirty-eighth Ba site, Ba is bonded in an L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.68–4.09 Å. There are one shorter (2.58 Å) and one longer (2.65 Å) Ba–N bond lengths. There are eighteen inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Ba and three In atoms. There are a spread of In–In bond distances ranging from 3.01–3.29 Å. In the second In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are a spread of In–In bond distances ranging from 3.05–3.13 Å. In the third In site, In is bonded in a 9-coordinate geometry to eight Ba and three In atoms. There are a spread of In–In bond distances ranging from 3.01–3.21 Å. In the fourth In site, In is bonded in a 9-coordinate geometry to eight Ba and three In atoms. There are two shorter (3.02 Å) and one longer (3.21 Å) In–In bond lengths. In the fifth In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are a spread of In–In bond distances ranging from 3.05–3.13 Å. In the sixth In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are a spread of In–In bond distances ranging from 3.06–3.13 Å. In the seventh In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are a spread of In–In bond distances ranging from 3.01–3.28 Å. In the eighth In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are a spread of In–In bond distances ranging from 3.05–3.12 Å. In the ninth In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are one shorter (3.02 Å) and one longer (3.22 Å) In–In bond lengths. In the tenth In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are one shorter (3.22 Å) and one longer (3.29 Å) In–In bond lengths. In the eleventh In site, In is bonded in a 10-coordinate geometry to six Ba and four In atoms. The In–In bond length is 3.23 Å. In the twelfth In site, In is bonded in a 10-coordinate geometry to six Ba and four In atoms. The In–In bond length is 3.28 Å. In the thirteenth In site, In is bonded in a 10-coordinate geometry to six Ba and four In atoms. In the fourteenth In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. In the fifteenth In site, In is bonded in a 9-coordinate geometry to six Ba and three In atoms. In the sixteenth In site, In is bonded in a 12-coordinate geometry to ten Ba and two In atoms. In the seventeenth In site, In is bonded in a 12-coordinate geometry to ten Ba and two In atoms. In the eighteenth In site, In is bonded in a 10-coordinate geometry to six Ba and four In atoms. There are eighteen inequivalent N sites. In the first N site, N is bonded to six Ba atoms to form a mixture of face and edge-sharing NBa6 octahedra. In the second N site, N is bonded to six Ba atoms to form a mixture of edge and corner-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 5–49°. In the third N site, N is bonded to six Ba atoms to form a mixture of face, edge, and corner-sharing NBa6 octahedra. The corner-sharing octahedral tilt angles are 23°. In the fourth N site, N is bonded to six Ba atoms to form a mixture of face and edge-sharing NBa6 octahedra. In the fifth N site, N is bonded to six Ba atoms to form a mixture of edge and corner-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 5–50°. In the sixth N site, N is bonded to six Ba atoms to form a mixture of

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba16S16O59 by Materials Project

Ba16S16O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.28 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.29 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.20 Å. In the fifth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. In the sixth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.31 Å. In the seventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.32 Å. In the eighth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.31 Å. In the ninth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.35 Å. In the tenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.37 Å. In the eleventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.31 Å. In the twelfth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.38 Å. In the thirteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.43 Å. In the fourteenth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.32 Å. In the fifteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.44 Å. In the sixteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. There are sixteen inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the fifth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) S–O bond length. In the sixth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the seventh S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the eighth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the ninth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.54–1.56 Å. In the tenth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the eleventh S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the twelfth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the thirteenth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.53–1.56 Å. In the fourteenth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fifteenth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.53 Å) and two longer (1.55 Å) S–O bond length. In the sixteenth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) S–O bond length. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-ninth O site, O is bonded in a distorted tetrahedral geometry to three Ba and one S atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-third O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fiftieth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-third O site, O is bonded in a 4-coordinate geometry to three Ba and one S atom. In the fifty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-fifth O site, O is bonded in a distorted tetrahedral geometry to three Ba and one S atom. In the fifty-sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba25(Bi5O18)3 by Materials Project

Ba25(Bi5O18)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.24 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.45 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.28 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.24 Å. In the fifth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.04–3.29 Å. In the sixth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 3.02–3.24 Å. In the seventh Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.27 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.42 Å. In the ninth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.44 Å. In the tenth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.09 Å. In the eleventh Ba site, Ba is bonded in a distorted pentagonal planar geometry to five O atoms. There are three shorter (2.52 Å) and two longer (2.67 Å) Ba–O bond lengths. In the twelfth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.35 Å. In the thirteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.27 Å. In the fourteenth Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.56 Å) and one longer (2.60 Å) Ba–O bond lengths. In the fifteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.15 Å. In the sixteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.27 Å. In the seventeenth Ba site, Ba is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.61 Å) and two longer (2.87 Å) Ba–O bond lengths. In the eighteenth Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.74 Å. In the nineteenth Ba site, Ba is bonded to five O atoms to form BaO5 square pyramids that share corners with three equivalent BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ba–O bond distances ranging from 2.44–2.59 Å. In the twentieth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.32 Å. In the twenty-first Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.85 Å. In the twenty-second Ba site, Ba is bonded to five O atoms to form distorted BaO5 square pyramids that share corners with five BiO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.52–2.60 Å. In the twenty-third Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.80 Å. In the twenty-fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.26 Å. In the twenty-fifth Ba site, Ba is bonded to five O atoms to form distorted BaO5 square pyramids that share corners with five BiO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.48–2.67 Å. There are fifteen inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Bi–O bond distances ranging from 2.18–2.24 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Bi–O bond distances ranging from 2.21–2.28 Å. In the third Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Bi–O bond distances ranging from 2.25–2.34 Å. In the fourth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra and corners with three equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Bi–O bond distances ranging from 2.22–2.30 Å. In the fifth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Bi–O bond distances ranging from 2.17–2.21 Å. In the sixth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. In the seventh Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Bi–O bond distances ranging from 2.21–2.35 Å. In the eighth Bi site, Bi is bonded to five O atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.30 Å. In the ninth Bi site, Bi is bonded to five O atoms to form distorted corner-sharing BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Bi–O bond distances ranging from 2.13–2.35 Å. In the tenth Bi site, Bi is bonded to five O atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.09–2.43 Å. In the eleventh Bi site, Bi is bonded to five O atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.37 Å. In the twelfth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with five BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.31 Å. In the thirteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with five BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.15 Å. In the fourteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.01–2.16 Å. In the fifteenth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra and corners with three equivalent BaO5 square pyramids. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Bi–O bond distances ranging from 2.14–2.20 Å. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four Ba and one Bi atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ba and one Bi atom. In the third O site, O is bonded in a 5-coordinate geometry to four Ba and one Bi atom. In the fourth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ba and two Bi atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the eighth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the ninth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eleventh O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twelfth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the thirteenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the fourteenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Bi atoms. In the sixteenth O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the seventeenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighteenth O site, O is bonded in a distorted see-saw-like geometry to two Ba and two Bi atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to three Ba and two Bi atoms. In the twentieth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the twenty-first O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the twenty-third O site, O is bonded in a 6-coordinate geometry to five Ba and one Bi atom. In the twenty-fourth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the twenty-fifth O site, O is bonded in a see-saw-like geometry to two Ba and two Bi atoms. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to four Ba and one Bi atom. In the twenty-seventh O site, O is bonded in a 6-coordinate g

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba24In19N11 by Materials Project

Ba24In19N11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are sixteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to five In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.81–4.14 Å. There are a spread of Ba–N bond distances ranging from 2.70–3.07 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to five In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.78–4.13 Å. There are one shorter (2.70 Å) and two longer (3.01 Å) Ba–N bond lengths. In the third Ba site, Ba is bonded in a 3-coordinate geometry to six In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.73–4.07 Å. There are a spread of Ba–N bond distances ranging from 2.70–3.11 Å. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.78–4.13 Å. There are two shorter (2.74 Å) and one longer (3.11 Å) Ba–N bond lengths. In the fifth Ba site, Ba is bonded in a distorted bent 120 degrees geometry to six In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.79–3.94 Å. There are one shorter (2.68 Å) and one longer (2.71 Å) Ba–N bond lengths. In the sixth Ba site, Ba is bonded in a 3-coordinate geometry to five In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.80–4.14 Å. There are a spread of Ba–N bond distances ranging from 2.73–2.87 Å. In the seventh Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.82–4.14 Å. There are one shorter (2.70 Å) and two longer (2.79 Å) Ba–N bond lengths. In the eighth Ba site, Ba is bonded in a 3-coordinate geometry to six In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.84–4.06 Å. There are a spread of Ba–N bond distances ranging from 2.76–3.12 Å. In the ninth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.87–4.11 Å. There are a spread of Ba–N bond distances ranging from 2.74–2.82 Å. In the tenth Ba site, Ba is bonded in a bent 120 degrees geometry to five In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.76–3.93 Å. There are one shorter (2.66 Å) and one longer (2.67 Å) Ba–N bond lengths. In the eleventh Ba site, Ba is bonded in a distorted bent 120 degrees geometry to five In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.77–3.91 Å. There are one shorter (2.68 Å) and one longer (2.71 Å) Ba–N bond lengths. In the twelfth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.80–4.19 Å. There are a spread of Ba–N bond distances ranging from 2.75–2.86 Å. In the thirteenth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.75–4.12 Å. There are a spread of Ba–N bond distances ranging from 2.76–3.14 Å. In the fourteenth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.86–4.13 Å. There are one shorter (2.68 Å) and two longer (2.78 Å) Ba–N bond lengths. In the fifteenth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.87–4.14 Å. There are a spread of Ba–N bond distances ranging from 2.70–2.84 Å. In the sixteenth Ba site, Ba is bonded in a bent 120 degrees geometry to five In and two equivalent N atoms. There are a spread of Ba–In bond distances ranging from 3.81–3.93 Å. Both Ba–N bond lengths are 2.69 Å. There are fourteen inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Ba and five In atoms. There are a spread of In–In bond distances ranging from 3.09–3.27 Å. In the second In site, In is bonded in a distorted q6 geometry to six Ba and five In atoms. There are two shorter (3.22 Å) and one longer (3.26 Å) In–In bond lengths. In the third In site, In is bonded to six Ba and six In atoms to form InBa6In6 cuboctahedra that share corners with three equivalent NBa6 octahedra, edges with six NBa6 octahedra, and faces with two equivalent InBa6In6 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of In–In bond distances ranging from 3.13–3.30 Å. In the fourth In site, In is bonded to six Ba and six In atoms to form InBa6In6 cuboctahedra that share corners with four NBa6 octahedra, edges with six NBa6 octahedra, and faces with three InBa6In6 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of In–In bond distances ranging from 3.17–3.26 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to six Ba and six In atoms. In the sixth In site, In is bonded in a distorted q6 geometry to six Ba and three In atoms. There are a spread of In–In bond distances ranging from 3.05–3.09 Å. In the seventh In site, In is bonded in a 11-coordinate geometry to six Ba and five In atoms. There are two shorter (3.13 Å) and one longer (3.31 Å) In–In bond lengths. In the eighth In site, In is bonded in a distorted q6 geometry to six Ba and four In atoms. There are one shorter (2.98 Å) and one longer (3.15 Å) In–In bond lengths. In the ninth In site, In is bonded in a distorted q6 geometry to six Ba and three In atoms. The In–In bond length is 3.09 Å. In the tenth In site, In is bonded in a 11-coordinate geometry to six Ba and five In atoms. In the eleventh In site, In is bonded in a distorted q6 geometry to six Ba and three In atoms. In the twelfth In site, In is bonded in a distorted q6 geometry to six Ba and four In atoms. There are one shorter (3.02 Å) and two longer (3.21 Å) In–In bond lengths. In the thirteenth In site, In is bonded in a 10-coordinate geometry to six Ba and four In atoms. There are one shorter (3.01 Å) and one longer (3.16 Å) In–In bond lengths. In the fourteenth In site, In is bonded in a distorted q6 geometry to six Ba and three In atoms. There are nine inequivalent N sites. In the first N site, N is bonded to six Ba atoms to form distorted NBa6 octahedra that share corners with six NBa6 octahedra, edges with four InBa6In6 cuboctahedra, and a faceface with one NBa6 octahedra. The corner-sharing octahedra tilt angles range from 23–56°. In the second N site, N is bonded to six Ba atoms to form NBa6 octahedra that share corners with two equivalent InBa6In6 cuboctahedra and faces with four NBa6 octahedra. In the third N site, N is bonded to six Ba atoms to form NBa6 octahedra that share corners with six NBa6 octahedra, edges with two equivalent InBa6In6 cuboctahedra, and faces with two NBa6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. In the fourth N site, N is bonded to six Ba atoms to form NBa6 octahedra that share corners with four equivalent InBa6In6 cuboctahedra and faces with four NBa6 octahedra. In the fifth N site, N is bonded to six Ba atoms to form distorted NBa6 octahedra that share corners with six NBa6 octahedra, edges with four equivalent InBa6In6 cuboctahedra, and a faceface with one NBa6 octahedra. The corner-sharing octahedra tilt angles range from 28–56°. In the sixth N site, N is bonded to six Ba atoms to form NBa6 octahedra that share corners with six NBa6 octahedra, an edgeedge with one InBa6In6 cuboctahedra, and faces with two NBa6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. In the seventh N site, N is bonded to six Ba atoms to form NBa6 octahedra that share corners with five InBa6In6 cuboctahedra and faces with four NBa6 octahedra. In the eighth N site, N is bonded to six Ba atoms to form a mixture of face and corner-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. In the ninth N site, N is bonded to six Ba atoms to form distorted NBa6 octahedra that share corners with six NBa6 octahedra, edges with three InBa6In6 cuboctahedra, and a faceface with one NBa6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Y7(Cu10O21)2 by Materials Project

Ba14Y7(Cu10O21)2 crystallizes in the triclinic P1 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 eight O atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.00 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.98 Å. In the sixth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.97 Å. In the seventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the eighth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. In the ninth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the tenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the eleventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the twelfth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the thirteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.96 Å. In the fourteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.40–2.43 Å. In the third Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.49 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.50 Å. In the fifth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the sixth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.51 Å. In the seventh Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.51 Å. There are twenty inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.78 Å) and one longer (1.81 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the third Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fourth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.81 Å. In the fifth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.61 Å. In the sixth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.59 Å. In the seventh Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.54 Å. In the eighth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.67 Å. In the ninth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.66 Å. In the tenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.65 Å. In the eleventh Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. In the twelfth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.63 Å. In the thirteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fourteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fifteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the sixteenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.59 Å. In the seventeenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.60 Å. In the eighteenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.57 Å) Cu–O bond lengths. In the nineteenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. In the twentieth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.66 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the third O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the fourth O site, O is bonded in a distorted octahedral geometry to four Ba and two Cu atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eleventh O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twelfth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fourteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fifteenth O site, O is bonded in a distorted octahedral geometry to two Ba, two Y, and two Cu atoms. In the sixteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the nineteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twentieth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-second O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-third O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fifth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirtieth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the thirty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-third O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-sixth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the thirty-seventh O site, O is bonded in a 5-coordinate geometry to four Ba and one Cu atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the fortieth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14LiY7(Cu10O21)2 by Materials Project

LiBa14Y7(Cu10O21)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. There are fourteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.98 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the sixth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the seventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the eighth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the ninth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the tenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. In the eleventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the twelfth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the thirteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. In the fourteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the third Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.46 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.46 Å. In the fifth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. In the sixth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.47 Å. In the seventh Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.47 Å. There are twenty inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the third Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.81 Å. In the fourth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.80 Å. In the fifth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.65 Å. In the sixth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.65 Å. In the seventh Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.95 Å. In the eighth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. In the ninth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. In the tenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.97 Å. In the eleventh Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.66 Å. In the twelfth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.66 Å. In the thirteenth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.80 Å. In the fourteenth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.80 Å. In the fifteenth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.81 Å. In the sixteenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.64 Å. In the seventeenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.63 Å. In the eighteenth Cu site, Cu is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.58 Å. In the nineteenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.64 Å. In the twentieth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.97 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the second O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra and faces with two OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. In the third O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the fourth O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the sixth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eleventh O site, O is bonded to two Ba, two Y, and two Cu atoms to form a mixture of distorted corner and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the twelfth O site, O is bonded to two Ba, two Y, and two Cu atoms to form a mixture of distorted corner and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the thirteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fourteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fifteenth O site, O is bonded to two Ba, two Y, and two Cu atoms to form a mixture of distorted corner and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the sixteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the eighteenth O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the nineteenth O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra and faces with two OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the twentieth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-second O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the twenty-third O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fifth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirtieth O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the thirty-first O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra, an edgeedge with one OBa2Y2Cu2 octahedra, and a faceface with one OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the thirty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-third O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra, an edgeedge with one OBa2Y2Cu2 octahedra, and a faceface with one OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the thirty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-sixth O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the thirty-seventh O site, O is bonded to one Li, four Ba, and one Cu atom to form distorted corner-sharing OBa4LiCu octahedra. The corner-sharing octahedral tilt angles are 53°. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the fortieth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9Rh8O27 by Materials Project

Ba9Rh8O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.33 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.35 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.05 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.34 Å. In the fifth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.37 Å. In the sixth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with six RhO6 octahedra, faces with two BaO12 cuboctahedra, and faces with five RhO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Ba–O bond distances ranging from 2.71–3.18 Å. In the seventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.22 Å. In the eighth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.38 Å. In the ninth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.43 Å. In the tenth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.26 Å. In the eleventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.27 Å. In the twelfth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with six RhO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Ba–O bond distances ranging from 2.87–3.31 Å. In the thirteenth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.09 Å. In the fourteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.33 Å. In the fifteenth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with six RhO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.71–3.19 Å. In the sixteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.33 Å. In the seventeenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.36 Å. In the eighteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.39 Å. There are sixteen inequivalent Rh sites. In the first Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 1.89–2.10 Å. In the second Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with three RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Rh–O bond distances ranging from 2.00–2.06 Å. In the third Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.00–2.05 Å. In the fourth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.02–2.05 Å. In the fifth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Rh–O bond distances ranging from 1.91–2.08 Å. In the sixth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Rh–O bond distances ranging from 1.92–2.08 Å. In the seventh Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.01–2.06 Å. In the eighth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.01–2.06 Å. In the ninth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Rh–O bond distances ranging from 1.99–2.05 Å. In the tenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Rh–O bond distances ranging from 2.01–2.04 Å. In the eleventh Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with three BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Rh–O bond distances ranging from 1.93–2.07 Å. In the twelfth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Rh–O bond distances ranging from 1.91–2.08 Å. In the thirteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Rh–O bond distances ranging from 1.92–2.09 Å. In the fourteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with three RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Rh–O bond distances ranging from 2.00–2.04 Å. In the fifteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 1.90–2.11 Å. In the sixteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Rh–O bond distances ranging from 1.92–2.06 Å. There are fifty-four inequivalent O sites. In the first O site, O is bonded to four Ba and one Rh atom to form distorted OBa4Rh trigonal bipyramids that share corners with four OBa4Rh2 octahedra, an edgeedge with one OBa4Rh2 octahedra, an edgeedge with one OBa4Rh trigonal bipyramid, and faces with two OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the second O site, O is bonded in a 1-coordinate geometry to four Ba and one Rh atom. In the third O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the fifth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the seventh O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with three OBa4Rh2 octahedra, faces with two OBa4Rh2 octahedra, and faces with two OBa4Rh trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–57°. In the eighth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the eleventh O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the twelfth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to four Ba and one Rh atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to three Ba and two Rh atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Ba and two Rh atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Rh atoms. In the nineteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Rh atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the twenty-first O site, O is bonded to three Ba and two Rh atoms to form distorted corner-sharing OBa3Rh2 square pyramids. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to four Ba and two Rh atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the twenty-fifth O site, O is bonded in a 5-coordinate geometry to four Ba and two Rh atoms. In the twenty-sixth O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with two OBa4Rh2 octahedra, a cornercorner with one OBa4Rh trigonal bipyramid, an edgeedge with one OBa4Rh trigonal bipyramid, and faces with three OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the twenty-seventh O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with two OBa4Rh2 octahedra, a cornercorner with one OBa4Rh trigonal bipyramid, an edgeedge with one OBa4Rh2 octahedra, an edgeedge with one OBa4Rh trigonal bipyramid, and faces wit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba11(Cd4Bi7)2 by Materials Project

Ba11(Cd4Bi7)2 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.54–4.17 Å. In the second Ba site, Ba is bonded to two equivalent Cd and six Bi atoms to form distorted BaCd2Bi6 octahedra that share corners with two equivalent BaCd4Bi6 octahedra and faces with three BaCd2Bi6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (4.06 Å) and one longer (4.10 Å) Ba–Cd bond lengths. There are a spread of Ba–Bi bond distances ranging from 3.50–3.78 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to four Cd and seven Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.57–3.93 Å. There are a spread of Ba–Bi bond distances ranging from 3.52–4.02 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to five Cd and six Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.71–4.20 Å. There are a spread of Ba–Bi bond distances ranging from 3.64–3.89 Å. In the fifth Ba site, Ba is bonded in a 7-coordinate geometry to one Cd and seven Bi atoms. The Ba–Cd bond length is 4.05 Å. There are a spread of Ba–Bi bond distances ranging from 3.68–3.86 Å. In the sixth Ba site, Ba is bonded to four Cd and six Bi atoms to form a mixture of distorted face and corner-sharing BaCd4Bi6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ba–Cd bond distances ranging from 4.10–4.13 Å. There are a spread of Ba–Bi bond distances ranging from 3.61–3.70 Å. In the seventh Ba site, Ba is bonded in a 1-coordinate geometry to eight Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.55–4.17 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to four Cd and six Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.71–3.84 Å. There are a spread of Ba–Bi bond distances ranging from 3.64–3.89 Å. In the ninth Ba site, Ba is bonded in a 11-coordinate geometry to four Cd and seven Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.57–3.93 Å. There are a spread of Ba–Bi bond distances ranging from 3.52–4.04 Å. In the tenth Ba site, Ba is bonded to six Bi atoms to form distorted BaBi6 octahedra that share corners with two equivalent BaCd4Bi6 octahedra, edges with two equivalent BaBi6 octahedra, and a faceface with one BaCd4Bi6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ba–Bi bond distances ranging from 3.49–3.77 Å. In the eleventh Ba site, Ba is bonded in a 7-coordinate geometry to one Cd and seven Bi atoms. The Ba–Cd bond length is 4.06 Å. There are a spread of Ba–Bi bond distances ranging from 3.71–3.87 Å. There are eight inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to five Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.17 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.93–3.15 Å. In the third Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.19 Å. In the fourth Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.10 Å. In the fifth Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.93–3.17 Å. In the sixth Cd site, Cd is bonded in a 4-coordinate geometry to five Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.02–3.16 Å. In the seventh Cd site, Cd is bonded in a 4-coordinate geometry to five Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.03–3.16 Å. In the eighth Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.11 Å. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, two Cd, and one Bi atom. The Bi–Bi bond length is 3.37 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Ba and two Cd atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six Ba and two Cd atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the sixth Bi site, Bi is bonded in a 6-coordinate geometry to five Ba and two equivalent Cd atoms. In the seventh Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the eighth Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, two Cd, and one Bi atom. In the ninth Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, one Cd, and two equivalent Bi atoms. There are one shorter (3.08 Å) and one longer (3.09 Å) Bi–Bi bond lengths. In the tenth Bi site, Bi is bonded in a 7-coordinate geometry to four Ba and three Cd atoms. In the eleventh Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, one Cd, and two equivalent Bi atoms. In the twelfth Bi site, Bi is bonded in a 6-coordinate geometry to five Ba and two equivalent Cd atoms. In the thirteenth Bi site, Bi is bonded in a 7-coordinate geometry to four Ba and three Cd atoms. In the fourteenth Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba36Al9Sn23 by Materials Project

Ba36Al9Sn23 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are fourteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to one Al and five Sn atoms. The Ba–Al bond length is 4.02 Å. There are a spread of Ba–Sn bond distances ranging from 3.69–3.88 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.70–3.98 Å. In the third Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.69–3.97 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.70–3.98 Å. In the fifth Ba site, Ba is bonded in a 6-coordinate geometry to three Al and five Sn atoms. There are two shorter (3.55 Å) and one longer (4.08 Å) Ba–Al bond lengths. There are a spread of Ba–Sn bond distances ranging from 3.67–4.07 Å. In the sixth Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and six Sn atoms. Both Ba–Al bond lengths are 3.55 Å. There are a spread of Ba–Sn bond distances ranging from 3.67–4.09 Å. In the seventh Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and six Sn atoms. Both Ba–Al bond lengths are 3.57 Å. There are a spread of Ba–Sn bond distances ranging from 3.67–4.09 Å. In the eighth Ba site, Ba is bonded in a 7-coordinate geometry to three Al and five Sn atoms. There are two shorter (3.52 Å) and one longer (4.07 Å) Ba–Al bond lengths. There are a spread of Ba–Sn bond distances ranging from 3.67–3.93 Å. In the ninth Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.68–3.94 Å. In the tenth Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.68–3.92 Å. In the eleventh Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.69–3.93 Å. In the twelfth Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.68–3.94 Å. In the thirteenth Ba site, Ba is bonded in a 6-coordinate geometry to two equivalent Al and four Sn atoms. Both Ba–Al bond lengths are 3.55 Å. There are a spread of Ba–Sn bond distances ranging from 3.57–3.65 Å. In the fourteenth Ba site, Ba is bonded in a 6-coordinate geometry to two Al and four Sn atoms. Both Ba–Al bond lengths are 3.54 Å. There are a spread of Ba–Sn bond distances ranging from 3.57–3.65 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to three Ba, one Al, and two Sn atoms. The Al–Al bond length is 2.94 Å. There are one shorter (2.76 Å) and one longer (3.15 Å) Al–Sn bond lengths. In the second Al site, Al is bonded in a 1-coordinate geometry to three Ba, two Al, and three Sn atoms. Both Al–Al bond lengths are 2.67 Å. There are one shorter (2.76 Å) and two longer (3.13 Å) Al–Sn bond lengths. In the third Al site, Al is bonded in a 1-coordinate geometry to three Ba, two Al, and three Sn atoms. The Al–Al bond length is 2.67 Å. There are one shorter (2.75 Å) and two longer (3.12 Å) Al–Sn bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to eight Ba and four equivalent Al atoms. There are ten inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to nine Ba and one Al atom. In the second Sn site, Sn is bonded in a 10-coordinate geometry to nine Ba and one Al atom. In the third Sn site, Sn is bonded in a 1-coordinate geometry to nine Ba and one Al atom. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to ten Ba atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to ten Ba atoms. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to ten Ba atoms. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to eight Ba and two Sn atoms. There are one shorter (3.18 Å) and one longer (3.34 Å) Sn–Sn bond lengths. In the eighth Sn site, Sn is bonded in a 10-coordinate geometry to eight Ba and two Sn atoms. The Sn–Sn bond length is 3.40 Å. In the ninth Sn site, Sn is bonded in a 12-coordinate geometry to eight Ba and four equivalent Al atoms. In the tenth Sn site, Sn is bonded in a 12-coordinate geometry to eight Ba and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba11(Cd4Bi7)2 by Materials Project

Ba11(Cd4Bi7)2 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to eight Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.54–4.20 Å. In the second Ba site, Ba is bonded to six Bi atoms to form distorted BaBi6 octahedra that share corners with two equivalent BaCd4Bi6 octahedra, edges with two equivalent BaBi6 octahedra, and a faceface with one BaCd4Bi6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ba–Bi bond distances ranging from 3.50–3.78 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to four Cd and seven Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.57–3.92 Å. There are a spread of Ba–Bi bond distances ranging from 3.51–4.03 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to four Cd and six Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.70–3.82 Å. There are a spread of Ba–Bi bond distances ranging from 3.64–3.92 Å. In the fifth Ba site, Ba is bonded in a 7-coordinate geometry to one Cd and seven Bi atoms. The Ba–Cd bond length is 4.04 Å. There are a spread of Ba–Bi bond distances ranging from 3.69–3.87 Å. In the sixth Ba site, Ba is bonded to four Cd and six Bi atoms to form distorted BaCd4Bi6 octahedra that share corners with four BaBi6 octahedra, a cornercorner with one CdBa2Bi4 tetrahedra, and faces with four BaBi6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are one shorter (4.11 Å) and three longer (4.14 Å) Ba–Cd bond lengths. There are a spread of Ba–Bi bond distances ranging from 3.62–3.70 Å. In the seventh Ba site, Ba is bonded in a 1-coordinate geometry to eight Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.54–4.20 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to four Cd and six Bi atoms. There are two shorter (3.71 Å) and two longer (3.81 Å) Ba–Cd bond lengths. There are a spread of Ba–Bi bond distances ranging from 3.63–3.93 Å. In the ninth Ba site, Ba is bonded in a 11-coordinate geometry to four Cd and seven Bi atoms. There are a spread of Ba–Cd bond distances ranging from 3.57–3.94 Å. There are a spread of Ba–Bi bond distances ranging from 3.51–4.02 Å. In the tenth Ba site, Ba is bonded to six Bi atoms to form distorted BaBi6 octahedra that share corners with two equivalent BaCd4Bi6 octahedra, a cornercorner with one CdBa2Bi4 tetrahedra, edges with two equivalent BaBi6 octahedra, and a faceface with one BaCd4Bi6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ba–Bi bond distances ranging from 3.51–3.79 Å. In the eleventh Ba site, Ba is bonded in a 7-coordinate geometry to one Cd and seven Bi atoms. The Ba–Cd bond length is 4.07 Å. There are a spread of Ba–Bi bond distances ranging from 3.72–3.85 Å. There are eight inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.19 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.92–3.17 Å. In the third Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.05–3.17 Å. In the fourth Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.04–3.10 Å. In the fifth Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.93–3.18 Å. In the sixth Cd site, Cd is bonded in a 4-coordinate geometry to five Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.02–3.15 Å. In the seventh Cd site, Cd is bonded in a 4-coordinate geometry to five Ba and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.02–3.15 Å. In the eighth Cd site, Cd is bonded to two equivalent Ba and four Bi atoms to form distorted CdBa2Bi4 tetrahedra that share corners with two BaCd4Bi6 octahedra and edges with two equivalent CdBa2Bi4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of Cd–Bi bond distances ranging from 3.05–3.10 Å. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, two Cd, and one Bi atom. The Bi–Bi bond length is 3.36 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Ba and two Cd atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six Ba and two Cd atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the sixth Bi site, Bi is bonded in a 6-coordinate geometry to five Ba and two equivalent Cd atoms. In the seventh Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms. In the eighth Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, two Cd, and one Bi atom. In the ninth Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, one Cd, and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.09 Å. In the tenth Bi site, Bi is bonded in a 7-coordinate geometry to four Ba and three Cd atoms. In the eleventh Bi site, Bi is bonded in a 9-coordinate geometry to six Ba, one Cd, and two equivalent Bi atoms. In the twelfth Bi site, Bi is bonded in a 6-coordinate geometry to five Ba and two equivalent Cd atoms. In the thirteenth Bi site, Bi is bonded in a 7-coordinate geometry to four Ba and three Cd atoms. In the fourteenth Bi site, Bi is bonded in a 8-coordinate geometry to five Ba and three Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrCoCu3O10 by Materials Project

Ba3SrCoCu3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.47 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.42–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.67+, and six O2- atoms. The Ba–Co bond length is 2.44 Å. The Ba–Cu bond length is 2.47 Å. There are a spread of Ba–O bond distances ranging from 2.26–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.42 Å. The Ba–Cu bond length is 2.50 Å. There are a spread of Ba–O bond distances ranging from 2.40–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.49 Å. The Ba–Cu bond length is 2.48 Å. There are a spread of Ba–O bond distances ranging from 2.42–3.06 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.48 Å. The Ba–Cu bond length is 2.49 Å. There are a spread of Ba–O bond distances ranging from 2.43–3.07 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two Cu+2.67+ and five O2- atoms. There are one shorter (2.40 Å) and one longer (2.55 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.27–2.76 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.44 Å) and one longer (2.52 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.36–3.21 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.43 Å) and one longer (2.54 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.31–3.17 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.41 Å. The Ba–Cu bond length is 2.46 Å. There are a spread of Ba–O bond distances ranging from 2.35–3.06 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.45 Å) and one longer (2.55 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.33–3.14 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.45 Å. The Ba–Cu bond length is 2.51 Å. There are a spread of Ba–O bond distances ranging from 2.38–3.06 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.46 Å. The Ba–Cu bond length is 2.52 Å. There are a spread of Ba–O bond distances ranging from 2.31–3.12 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.43 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.42–3.04 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.45 Å) and one longer (2.51 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.46–3.14 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.49 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.44–3.12 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.46 Å. The Ba–Cu bond length is 2.51 Å. There are a spread of Ba–O bond distances ranging from 2.43–3.08 Å. In the seventeenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.45 Å. The Ba–Cu bond length is 2.52 Å. There are a spread of Ba–O bond distances ranging from 2.39–3.21 Å. In the eighteenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.40 Å) and one longer (2.59 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.26–3.23 Å. In the nineteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.45 Å) and one longer (2.56 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.31–3.16 Å. In the twentieth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.47 Å) and one longer (2.55 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.30–3.25 Å. In the twenty-first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.40 Å. The Ba–Cu bond length is 2.52 Å. There are a spread of Ba–O bond distances ranging from 2.36–3.17 Å. In the twenty-second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.45 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.38–3.08 Å. In the twenty-third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.45 Å) and one longer (2.55 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.34–3.22 Å. In the twenty-fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.47 Å. The Ba–Cu bond length is 2.52 Å. There are a spread of Ba–O bond distances ranging from 2.39–3.12 Å. There are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.34 Å) and one longer (2.66 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.16–3.10 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.33 Å) and one longer (2.64 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.16–3.11 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Sr–Co bond length is 2.40 Å. The Sr–Cu bond length is 2.52 Å. There are a spread of Sr–O bond distances ranging from 2.21–3.14 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to two Cu+2.67+ and five O2- atoms. There are one shorter (2.36 Å) and one longer (2.58 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.19–2.72 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to two Cu+2.67+ and five O2- atoms. There are one shorter (2.33 Å) and one longer (2.62 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.18–2.80 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to two Cu+2.67+ and six O2- atoms. There are one shorter (2.40 Å) and one longer (2.63 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.12–2.98 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.37 Å) and one longer (2.54 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.26–3.12 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to one Cu+2.67+ and five O2- atoms. The Sr–Cu bond length is 2.59 Å. There are a spread of Sr–O bond distances ranging from 2.22–2.63 Å. There are eight inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.30 Å. In the second Co4+ site, Co4+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.24 Å. In the third Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.86–2.69 Å. In the fourth Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.12 Å. In the fifth Co4+ site, Co4+ is bonded in a 3-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.87–2.36 Å. In the sixth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.53 Å. In the seventh Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.66 Å. In the eighth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.24 Å. There are twenty-four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.55 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.07 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.55 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.20 Å. In the fifth Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.10 Å. In the sixth Cu+2.67+ site, Cu+2.67+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.21 Å. In the seventh Cu+2.67+ site, Cu+2.67+ is bonded in a 4-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.18 Å. In the eighth Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.12 Å. In the ninth Cu+2.67+ site, Cu+2.67+ is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–2.26 Å. In the tenth Cu+2.67+ site, Cu+2.67+ is bonded in a 2-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.34 Å. In the eleventh Cu+2.67+ site, Cu+2.67+ is bonded in a 6-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.26 Å. In the twelfth Cu+2.67+ site, Cu+2.67+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.28 Å. In the thirteenth Cu+2.67+ site, Cu+2.67+ is bonded in a 2-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances rangi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2PtAu by Materials Project

Ba2PtAu crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to three Pt and four Au atoms. There are two shorter (3.34 Å) and one longer (3.39 Å) Ba–Pt bond lengths. There are a spread of Ba–Au bond distances ranging from 3.35–3.51 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to four Pt and three Au atoms. There are a spread of Ba–Pt bond distances ranging from 3.35–3.49 Å. There are one shorter (3.41 Å) and two longer (3.44 Å) Ba–Au bond lengths. In the third Ba site, Ba is bonded in a 7-coordinate geometry to three Pt and four Au atoms. There are two shorter (3.34 Å) and one longer (3.40 Å) Ba–Pt bond lengths. There are a spread of Ba–Au bond distances ranging from 3.34–3.51 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to four Pt and three Au atoms. There are a spread of Ba–Pt bond distances ranging from 3.36–3.48 Å. There are one shorter (3.41 Å) and two longer (3.45 Å) Ba–Au bond lengths. In the fifth Ba site, Ba is bonded in a 7-coordinate geometry to three Pt and four Au atoms. There are two shorter (3.32 Å) and one longer (3.41 Å) Ba–Pt bond lengths. There are a spread of Ba–Au bond distances ranging from 3.35–3.53 Å. In the sixth Ba site, Ba is bonded in a 7-coordinate geometry to four Pt and three Au atoms. All Ba–Pt bond lengths are 3.40 Å. There are a spread of Ba–Au bond distances ranging from 3.39–3.47 Å. In the seventh Ba site, Ba is bonded in a 7-coordinate geometry to three Pt and four Au atoms. There are a spread of Ba–Pt bond distances ranging from 3.43–3.46 Å. All Ba–Au bond lengths are 3.39 Å. In the eighth Ba site, Ba is bonded in a 7-coordinate geometry to three Pt and four Au atoms. There are a spread of Ba–Pt bond distances ranging from 3.43–3.46 Å. There are two shorter (3.38 Å) and two longer (3.39 Å) Ba–Au bond lengths. In the ninth Ba site, Ba is bonded in a 7-coordinate geometry to four Pt and three Au atoms. There are two shorter (3.39 Å) and two longer (3.41 Å) Ba–Pt bond lengths. There are a spread of Ba–Au bond distances ranging from 3.39–3.47 Å. In the tenth Ba site, Ba is bonded in a 7-coordinate geometry to three Pt and four Au atoms. There are two shorter (3.32 Å) and one longer (3.41 Å) Ba–Pt bond lengths. There are a spread of Ba–Au bond distances ranging from 3.35–3.53 Å. In the eleventh Ba site, Ba is bonded in a 7-coordinate geometry to four Pt and three Au atoms. There are a spread of Ba–Pt bond distances ranging from 3.36–3.47 Å. There are one shorter (3.42 Å) and two longer (3.45 Å) Ba–Au bond lengths. In the twelfth Ba site, Ba is bonded in a 7-coordinate geometry to four Pt and three Au atoms. There are a spread of Ba–Pt bond distances ranging from 3.35–3.48 Å. There are one shorter (3.42 Å) and two longer (3.45 Å) Ba–Au bond lengths. There are six inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to seven Ba and two equivalent Au atoms. Both Pt–Au bond lengths are 3.04 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to seven Ba and two equivalent Au atoms. Both Pt–Au bond lengths are 3.03 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to seven Ba and two equivalent Au atoms. Both Pt–Au bond lengths are 3.03 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to seven Ba and two equivalent Au atoms. Both Pt–Au bond lengths are 3.03 Å. In the fifth Pt site, Pt is bonded in a 9-coordinate geometry to seven Ba and two equivalent Au atoms. Both Pt–Au bond lengths are 3.03 Å. In the sixth Pt site, Pt is bonded in a 9-coordinate geometry to seven Ba and two equivalent Au atoms. Both Pt–Au bond lengths are 3.02 Å. There are six inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to seven Ba and two equivalent Pt atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to seven Ba and two equivalent Pt atoms. In the third Au site, Au is bonded in a 9-coordinate geometry to seven Ba and two equivalent Pt atoms. In the fourth Au site, Au is bonded in a 9-coordinate geometry to seven Ba and two equivalent Pt atoms. In the fifth Au site, Au is bonded in a 9-coordinate geometry to seven Ba and two equivalent Pt atoms. In the sixth Au site, Au is bonded in a 9-coordinate geometry to seven Ba and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCuO6 by Materials Project

(BaCuO4)4(Ba2Cu2O9)2(O2)7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of seven hydrogen peroxide molecules; one Ba2Cu2O9 sheet oriented in the (0, 0, 1) direction; and one BaCuO4 sheet oriented in the (0, 0, 1) direction. In the Ba2Cu2O9 sheet, there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.82 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.49 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.22 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.90 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.81 Å. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.77–2.03 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.97 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.77–1.90 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Ba and one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two Ba and one Cu atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ba, one Cu, and one O atom. The O–O bond length is 1.40 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Ba, one Cu, and one O atom. The O–O bond length is 1.38 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ba and one Cu atom. In the tenth O site, O is bonded in a single-bond geometry to one Ba and one Cu atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Ba and one Cu atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Ba, one Cu, and one O atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Ba, one Cu, and one O atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the BaCuO4 sheet, there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.95 Å. In the second Ba site, Ba is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.25 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.84 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.05 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.82 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.76–1.92 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.82 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.83 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ba and one Cu atom. In the ninth O site, O is bonded in a single-bond geometry to two Ba and one Cu atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.35 Å. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Ba, one Cu, and one O atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to two Ba and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Yb16Zn8Pt4O57 by Materials Project

Ba17Yb16Pt4Zn8O57 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.11 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.23 Å. In the fifth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.23 Å. In the sixth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.01 Å. In the seventh Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.22 Å. In the ninth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.10 Å. In the tenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.12 Å. In the eleventh Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.02 Å. In the twelfth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.28 Å. In the thirteenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.30 Å. In the fourteenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.23 Å. In the fifteenth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.00 Å. In the sixteenth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.95 Å. In the seventeenth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.99 Å. There are sixteen inequivalent Yb sites. In the first Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the second Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the third Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the fourth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.59 Å. In the fifth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.31–2.44 Å. In the sixth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.59 Å. In the seventh Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.30–2.49 Å. In the eighth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.63 Å. In the ninth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the tenth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.59 Å. In the eleventh Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, edges with three YbO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the twelfth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.57 Å. In the thirteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YbO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Yb–O bond distances ranging from 2.27–2.62 Å. In the fourteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YbO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Yb–O bond distances ranging from 2.28–2.63 Å. In the fifteenth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.65 Å. In the sixteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, edges with three YbO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and a faceface with one YbO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the second Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the third Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and a faceface with one YbO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the fourth Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and faces with two YbO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–O bond distances ranging from 1.95–2.20 Å. In the third Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Zn–O bond distances ranging from 1.97–2.20 Å. In the fourth Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–O bond distances ranging from 1.96–2.20 Å. In the fifth Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the sixth Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Zn–O bond distances ranging from 1.95–2.19 Å. In the seventh Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the eighth Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. There are fifty-seven inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ba, three Yb, and one Zn atom. In the second O site, O is bonded in a 6-coordinate geometry to three Ba, two Yb, and one Pt atom. In the third O site, O is bonded to three Ba, one Yb, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3YbZnPt octahedra. The corner-sharing octahedra tilt angles range from 49–60°. In the fourth O site, O is bonded in a 4-coordinate geometry to two Ba, three Yb, and one Zn atom. In the fifth O site, O is bonded to three Ba, one Yb, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3YbZnPt octahedra. The corner-sharing octahedra tilt angles range from 49–60°. In the sixth O site, O is bonded in a 6-coordinate ge

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba20Nb19Se60 by Materials Project

Ba20Nb19Se60 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with five NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Ba–Se bond distances ranging from 3.49–3.68 Å. In the second Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with five NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Ba–Se bond distances ranging from 3.50–3.69 Å. In the third Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with five NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Ba–Se bond distances ranging from 3.53–3.71 Å. In the fourth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Ba–Se bond distances ranging from 3.58–3.62 Å. In the fifth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Ba–Se bond distances ranging from 3.55–3.64 Å. In the sixth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Ba–Se bond distances ranging from 3.55–3.62 Å. In the seventh Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with five NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Ba–Se bond distances ranging from 3.49–3.67 Å. In the eighth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with five NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ba–Se bond distances ranging from 3.53–3.71 Å. In the ninth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with five NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ba–Se bond distances ranging from 3.53–3.72 Å. In the tenth Ba site, Ba is bonded to twelve Se atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with six NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with six NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 16–23°. There are a spread of Ba–Se bond distances ranging from 3.55–3.64 Å. There are eleven inequivalent Nb sites. In the first Nb site, Nb is bonded to six Se atoms to form distorted NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and a faceface with one NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.46–2.83 Å. In the second Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.60–2.68 Å. In the third Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are three shorter (2.63 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the fourth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are five shorter (2.64 Å) and one longer (2.65 Å) Nb–Se bond lengths. In the fifth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are three shorter (2.59 Å) and three longer (2.69 Å) Nb–Se bond lengths. In the sixth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are four shorter (2.64 Å) and two longer (2.65 Å) Nb–Se bond lengths. In the seventh Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are three shorter (2.64 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the eighth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two NbSe6 octahedra. There are five shorter (2.64 Å) and one longer (2.65 Å) Nb–Se bond lengths. In the ninth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two equivalent NbSe6 octahedra. All Nb–Se bond lengths are 2.64 Å. In the tenth Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two equivalent NbSe6 octahedra. All Nb–Se bond lengths are 2.64 Å. In the eleventh Nb site, Nb is bonded to six Se atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two equivalent NbSe6 octahedra. All Nb–Se bond lengths are 2.64 Å. There are thirty inequivalent Se sites. In the first Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second Se site, Se is bonded in a distorted single-bond geometry to four Ba and one Nb atom. In the third Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fourth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 2–67°. In the fifth Se site, Se is bonded in a distorted single-bond geometry to four Ba and one Nb atom. In the sixth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the seventh Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the eighth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the ninth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the tenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the eleventh Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the twelfth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the thirteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the fourteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fifteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the sixteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the seventeenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the eighteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the nineteenth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the twentieth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the twenty-first Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the twenty-second Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the twenty-third Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the twenty-fourth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the twenty-fifth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the twenty-sixth Se site, Se is bonded to four Ba and two Nb atoms to form a mixture of distorted face, edge, and corner-sharing SeBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range f

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba21Al40 by Materials Project

Ba21Al40 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are nine inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to four Ba and twelve Al atoms. There are one shorter (3.72 Å) and three longer (3.75 Å) Ba–Ba bond lengths. There are a spread of Ba–Al bond distances ranging from 3.50–3.73 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Ba and twelve Al atoms. There are a spread of Ba–Al bond distances ranging from 3.56–3.63 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Ba and twelve Al atoms. There are two shorter (3.69 Å) and one longer (3.90 Å) Ba–Ba bond lengths. There are a spread of Ba–Al bond distances ranging from 3.50–3.63 Å. In the fourth Ba site, Ba is bonded in a 1-coordinate geometry to one Ba and ten Al atoms. The Ba–Ba bond length is 3.74 Å. There are a spread of Ba–Al bond distances ranging from 3.55–3.60 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to four Ba and thirteen Al atoms. There are a spread of Ba–Al bond distances ranging from 3.52–3.81 Å. In the sixth Ba site, Ba is bonded in a 7-coordinate geometry to nine Al atoms. There are a spread of Ba–Al bond distances ranging from 3.86–3.99 Å. In the seventh Ba site, Ba is bonded in a 1-coordinate geometry to ten Al atoms. There are a spread of Ba–Al bond distances ranging from 3.51–3.58 Å. In the eighth Ba site, Ba is bonded in a 1-coordinate geometry to ten Al atoms. There are a spread of Ba–Al bond distances ranging from 3.53–3.62 Å. In the ninth Ba site, Ba is bonded in a 3-coordinate geometry to four Ba and thirteen Al atoms. There are a spread of Ba–Al bond distances ranging from 3.52–3.72 Å. There are thirteen inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to six Ba and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.95 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to six Ba and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.87 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to five Ba and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.01 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to five Ba and four Al atoms. There are one shorter (2.72 Å) and one longer (2.80 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a body-centered cubic geometry to four Ba and four Al atoms. There are three shorter (2.73 Å) and one longer (2.75 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. In the seventh Al site, Al is bonded in a distorted q6 geometry to six Ba and four Al atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a distorted q6 geometry to six Ba and four Al atoms. The Al–Al bond length is 2.75 Å. In the ninth Al site, Al is bonded in a 10-coordinate geometry to six Ba and four Al atoms. In the tenth Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three Al atoms. In the eleventh Al site, Al is bonded to six Ba and six Al atoms to form edge-sharing AlBa6Al6 cuboctahedra. In the twelfth Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. In the thirteenth Al site, Al is bonded in a 10-coordinate geometry to six Ba and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba13B30(PbO30)2 by Materials Project

Ba13B30(PbO30)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.12 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.11 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.12 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.12 Å. In the fifth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.11 Å. In the sixth Ba site, Ba is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are three shorter (2.68 Å) and three longer (2.69 Å) Ba–O bond lengths. In the seventh Ba site, Ba is bonded in a distorted pentagonal pyramidal geometry to six O atoms. All Ba–O bond lengths are 2.68 Å. There are nine inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. Pb is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are one shorter (2.62 Å) and five longer (2.63 Å) Pb–O bond lengths. There are thirty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Ba, one B, and one Pb atom. In the second O site, O is bonded in a single-bond geometry to two Ba, one B, and one Pb atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. The O–B bond length is 1.33 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. The O–B bond length is 1.33 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Ba, one B, and one Pb atom. The O–B bond length is 1.34 Å. In the seventh O site, O is bonded in a single-bond geometry to two Ba, one B, and one Pb atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. Both O–B bond lengths are 1.41 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. Both O–B bond lengths are 1.41 Å. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. Both O–B bond lengths are 1.41 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. The O–B bond length is 1.41 Å. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. Both O–B bond lengths are 1.41 Å. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the twenty-third O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. The O–B bond length is 1.33 Å. In the twenty-fifth O site, O is bonded in a single-bond geometry to two Ba, one B, and one Pb atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to two Ba, one B, and one Pb atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. The O–B bond length is 1.33 Å. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. The O–B bond length is 1.33 Å. In the thirtieth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa7Al15Si17O64 by Materials Project

KBa7Al15Si17O64 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.65–3.22 Å. There are seven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.44 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.35 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.37 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.41 Å. In the fifth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.16 Å. In the sixth Ba site, Ba is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.33 Å. In the seventh Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.30 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.77 Å) Al–O bond length. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the thirteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the fourteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the fifteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. There are seventeen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventeenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are sixty-four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ba, one Al, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Ba, one Al, and one Si atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ba, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one K, one Ba, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Si atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Al, and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Ba and two Si atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to one K, one Ba, one Al, and one Si atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one K, one Al, and one Si atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two Si atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to two Ba, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two Si atoms. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ba, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one Si atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one Ba, one Al, and one Si atom. In the thirty-second O site, O is bonded in a distorted bent

36 MATERIALS SCIENCE↗