Studies for Voltage Maintenance in Microgrid Development in the La Margarita Community in Salinas, Puerto Rico
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Louie, Melissa (ORCID:0009000846036427)↗
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Materials Data on La26B8O51 by Materials Project
La26O27(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-six inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.39–2.69 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.27–3.17 Å. In the third La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.43–2.73 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.34–2.61 Å. In the fifth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.28–3.20 Å. In the sixth La site, La is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.41–2.69 Å. In the seventh La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.26–2.89 Å. In the eighth La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.45–2.74 Å. In the ninth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.47–2.79 Å. In the tenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.98 Å. In the eleventh La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–2.72 Å. In the twelfth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.29–3.01 Å. In the thirteenth La site, La is bonded to seven O atoms to form distorted edge-sharing LaO7 pentagonal bipyramids. There are a spread of La–O bond distances ranging from 2.44–2.67 Å. In the fourteenth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. In the fifteenth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.96 Å. In the sixteenth La site, La is bonded to seven O atoms to form distorted edge-sharing LaO7 pentagonal bipyramids. There are a spread of La–O bond distances ranging from 2.39–2.69 Å. In the seventeenth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.29–3.01 Å. In the eighteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.38–2.72 Å. In the nineteenth La site, La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.38–2.52 Å. In the twentieth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.44–2.74 Å. In the twenty-first La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.35–2.96 Å. In the twenty-second La site, La is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.41–2.63 Å. In the twenty-third La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.29–3.15 Å. In the twenty-fourth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.38–2.68 Å. In the twenty-fifth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.31–3.15 Å. In the twenty-sixth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.40–2.69 Å. There are eight inequivalent B sites. In the first 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 1.36–1.41 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth 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 1.38–1.41 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the eighth 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 1.38–1.40 Å. There are fifty-one inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the second O site, O is bonded to four La atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the third O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the fifth O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the sixth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the seventh O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the eighth O site, O is bonded to four La atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the ninth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the tenth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the eleventh O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the fourteenth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the fifteenth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the sixteenth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the seventeenth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the eighteenth O site, O is bonded to four La atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the nineteenth O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the twenty-third O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twenty-fourth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twenty-fifth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twenty-sixth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twenty-seventh O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twenty-eighth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the thirty-third O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the thirty-fourth O site, O is bonded to four La atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the thirty-fifth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the thirty-sixth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the thirty-seventh O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the thirty-eighth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the forty-second O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the forty-third O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the forty-fourth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the forty-fifth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the forty-sixth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the forty-seventh O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the forty-ninth O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the fiftieth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the fifty-first O site, O is bonded in a distorted single-bond geometry to four La and one B atom.
36 MATERIALS SCIENCE↗
Materials Data on La20Al3Si9O52 by Materials Project
La20Al3Si9O52 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.45–2.93 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.90 Å. In the third La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.49–2.92 Å. In the fourth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.45–2.92 Å. In the fifth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.32–2.82 Å. In the sixth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–2.91 Å. In the seventh La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–2.85 Å. In the eighth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.93 Å. In the ninth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.92 Å. In the tenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.93 Å. In the eleventh La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–3.00 Å. In the twelfth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–2.85 Å. In the thirteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.31–2.90 Å. In the fourteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–2.91 Å. In the fifteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–2.90 Å. In the sixteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.84 Å. In the seventeenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.42–2.99 Å. In the eighteenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.39–2.98 Å. In the nineteenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–3.00 Å. In the twentieth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.42–2.99 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a tetrahedral geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al site, Al is bonded in a tetrahedral geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the third Al site, Al is bonded in a tetrahedral geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fifth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the sixth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the seventh Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the ninth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are fifty-two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the second O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirteenth O site, O is bonded in a distorted tetrahedral geometry to three La and one Al atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the sixteenth O site, O is bonded in a distorted tetrahedral geometry to three La and one Al atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the twenty-third O site, O is bonded in a distorted tetrahedral geometry to three La and one Al atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-eighth O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the thirtieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-sixth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-first O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the forty-second O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-ninth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fiftieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fifty-first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fifty-second O site, O is bonded in a 1-coordinate geometry to three La and one Al atom.
36 MATERIALS SCIENCE↗
Materials Data on Sr2La18AlSi11O52 by Materials Project
Sr2La18AlSi11O52 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.96 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.95 Å. There are eighteen inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.74 Å. In the second La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.32–2.82 Å. In the third La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.48–2.90 Å. In the fourth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.79 Å. In the fifth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.77 Å. In the sixth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.32–2.73 Å. In the seventh La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.71 Å. In the eighth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.48–2.92 Å. In the ninth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.48–2.93 Å. In the tenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.90 Å. In the eleventh La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.90 Å. In the twelfth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.77 Å. In the thirteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.31–2.73 Å. In the fourteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.76 Å. In the fifteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.69 Å. In the sixteenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.49–2.89 Å. In the seventeenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.31–2.73 Å. In the eighteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.75 Å. Al is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are eleven inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the seventh Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the ninth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the tenth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the eleventh Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are fifty-two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the second O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the twenty-fourth O site, O is bonded in a distorted tetrahedral geometry to three La and one Al atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirtieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to three La and one Al atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three La and one Si atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the thirty-sixth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the thirty-seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-first O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the forty-second O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the forty-fifth O site, O is bonded in a trigonal planar geometry to three La atoms. In the forty-sixth O site, O is bonded in a trigonal planar geometry to three La atoms. In the forty-seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the forty-ninth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the fiftieth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the fifty-first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fifty-second O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom.
36 MATERIALS SCIENCE↗
Materials Data on La17Mn17O54 by Materials Project
La17Mn17O54 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.39–3.27 Å. In the second La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.40–3.21 Å. In the third La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.45–3.17 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.15 Å. In the fifth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.39–3.20 Å. In the sixth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.46–3.15 Å. In the seventh La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.43–3.20 Å. In the eighth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.43–3.19 Å. In the ninth La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.44–2.82 Å. In the tenth La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.80 Å. In the eleventh La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.43–2.80 Å. In the twelfth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.43–3.19 Å. In the thirteenth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.41–3.15 Å. In the fourteenth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.44–3.18 Å. In the fifteenth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.45–3.17 Å. In the sixteenth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.41–3.21 Å. In the seventeenth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.39–3.29 Å. There are seventeen inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the second Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the third Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. In the fourth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–24°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. In the fifth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. In the sixth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–22°. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the seventh Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–24°. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. In the eighth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Mn–O bond distances ranging from 1.97–2.02 Å. In the ninth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. In the tenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–23°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. In the twelfth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. In the fourteenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the sixteenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the seventeenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is two shorter (1.89 Å) and four longer (2.00 Å) Mn–O bond length. There are fifty-four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four La and one Mn atom. In the second O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the third O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to four La and one Mn atom. In the fifth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the seventh O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the twelfth O site, O is bonded in a 1-coordinate geometry to four La and one Mn atom. In the thirteenth O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two La and two Mn atoms. In the twentieth O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to three La and two Mn atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to two La and two Mn atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to three La and two Mn atoms. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to three La and two Mn atoms. In the twenty-seventh O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the twenty-eighth O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the thirtieth O site, O is bonded in a distorted linear geometry to three La and two Mn atoms. In the thirty-first O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the thirty-second O site, O is bonded in a 3-coordinate geometry to three La and two Mn atoms. In the thirty-third O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to three La and two Mn atoms. In the thirty-fifth O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the thirty-sixth O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the thirty-eighth O site, O is bonded in a distorted linear geometry to three La and two Mn atoms. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to three La and two Mn atoms. In the fortieth O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the forty-first O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the forty-second O site, O is bonded in a 3-coordinate geometry to three La and two Mn atoms. In the forty-third O site, O is bonded in a 1-coordinate geometry to four La and one Mn atom. In the forty-fourth O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the forty-fifth O site, O is bonded in a 3-coordinate geometry to three La and two Mn atoms. In the forty-sixth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the forty-seventh O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the forty-eighth O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the forty-ninth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the fiftieth O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the fifty-first O site, O is bonded in a 1-coordinate geometry to four La and one Mn atom. In the fifty-second O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the fifty-third O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the fifty-fourth O site, O is bonded in a 1-coordinate geometry to four La and one Mn atom.
36 MATERIALS SCIENCE↗
Materials Data on Sr3La21Zn2(Cu5O24)2 by Materials Project
Sr3La21Zn2(Cu5O24)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.03 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.01 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.96 Å. There are twenty-one inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.25–3.14 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–3.24 Å. In the third La site, La is bonded in a 4-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.31–3.20 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.34–2.76 Å. In the fifth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.27–3.27 Å. In the sixth La site, La is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.79 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.26–3.27 Å. In the eighth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.76 Å. In the ninth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.28–3.18 Å. In the tenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.32–3.20 Å. In the eleventh La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.34–3.20 Å. In the twelfth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.80 Å. In the thirteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.25–3.12 Å. In the fourteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.27–3.16 Å. In the fifteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.32–3.21 Å. In the sixteenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.36–3.22 Å. In the seventeenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.33–3.10 Å. In the eighteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.36–3.22 Å. In the nineteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.31–3.20 Å. In the twentieth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.30–3.26 Å. In the twenty-first La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.34–3.19 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Cu–O bond distances ranging from 1.89–2.51 Å. In the second Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Cu–O bond distances ranging from 1.93–2.47 Å. In the third Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Cu–O bond distances ranging from 1.90–2.56 Å. In the fourth Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Cu–O bond distances ranging from 1.93–2.51 Å. In the fifth Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cu–O bond distances ranging from 1.95–2.46 Å. In the sixth Cu site, Cu is bonded to six O atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Cu–O bond distances ranging from 1.94–2.53 Å. In the seventh Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Cu–O bond distances ranging from 1.95–2.44 Å. In the eighth Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cu–O bond distances ranging from 1.92–2.44 Å. In the ninth Cu site, Cu is bonded to six O atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Cu–O bond distances ranging from 1.93–2.53 Å. In the tenth Cu site, Cu is bonded to six O atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Cu–O bond distances ranging from 1.91–2.48 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Zn–O bond distances ranging from 1.98–2.44 Å. In the second Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Zn–O bond distances ranging from 1.98–2.52 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to one Sr, three La, and two Cu atoms. In the second O site, O is bonded in a 6-coordinate geometry to five La and one Zn atom. In the third O site, O is bonded in a 2-coordinate geometry to five La and one Cu atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four La, one Cu, and one Zn atom. In the fifth O site, O is bonded to four La, one Cu, and one Zn atom to form distorted face-sharing OLa4ZnCu octahedra. In the sixth O site, O is bonded in a 6-coordinate geometry to one Sr, three La, and two Cu atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to five La and one Zn atom. In the eighth O site, O is bonded in a 2-coordinate geometry to four La and one Cu atom. In the ninth O site, O is bonded in a 5-coordinate geometry to five La and one Cu atom. In the tenth O site, O is bonded in a 2-coordinate geometry to four La and one Cu atom. In the eleventh O site, O is bonded to four La, one Cu, and one Zn atom to form distorted face-sharing OLa4ZnCu octahedra. In the twelfth O site, O is bonded in a 6-coordinate geometry to four La, one Cu, and one Zn atom. In the thirteenth O site, O is bonded in a 6-coordinate geometry to four La, one Cu, and one Zn atom. In the fourteenth O site, O is bonded to four La, one Cu, and one Zn atom to form distorted face-sharing OLa4ZnCu octahedra. In the fifteenth O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, three La, and one Cu atom. In the sixteenth O site, O is bonded in a 5-coordinate geometry to one Sr, four La, and one Cu atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to four La and one Cu atom. In the eighteenth O site, O is bonded in a 5-coordinate geometry to five La and one Zn atom. In the nineteenth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the twentieth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the twenty-first O site, O is bonded to four La, one Cu, and one Zn atom to form distorted face-sharing OLa4ZnCu octahedra. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four La, one Cu, and one Zn atom. In the twenty-third O site, O is bonded in a 5-coordinate geometry to five La and one Cu atom. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to five La and one Cu atom. In the twenty-fifth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, two La, and one Cu atom. In the twenty-sixth O site, O is bonded in a 6-coordinate geometry to five La and one Zn atom. In the twenty-seventh O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twenty-eighth O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twenty-ninth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the thirtieth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the thirty-first O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, three La, and one Cu atom. In the thirty-second O site, O is bonded in a 6-coordinate geometry to one Sr, four La, and one Cu atom. In the thirty-third O site, O is bonded in a 5-coordinate geometry to five La and one Cu atom. In the thirty-fourth O site, O is bonded in a 5-coordinate geometry to five La and one Cu atom. In the thirty-fifth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the thirty-sixth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the thirty-seventh O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirty-eighth O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirty-ninth O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, three La, and one Cu atom. In the fortieth O site, O is bonded in a 6-coordinate geometry to one Sr, four La, and one Cu atom. In the forty-first O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, three
36 MATERIALS SCIENCE↗
Materials Data on La14Zn45Si by Materials Project
La14Zn45Si crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are fourteen inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to seventeen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.14–3.49 Å. In the second La site, La is bonded in a 10-coordinate geometry to seventeen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.15–3.51 Å. In the third La site, La is bonded in a 10-coordinate geometry to seventeen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.16–3.53 Å. In the fourth La site, La is bonded in a 10-coordinate geometry to seventeen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.15–3.50 Å. In the fifth La site, La is bonded in a 5-coordinate geometry to fifteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.08–3.63 Å. In the sixth La site, La is bonded in a 5-coordinate geometry to fifteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.10–3.63 Å. In the seventh La site, La is bonded in a 5-coordinate geometry to thirteen Zn and two equivalent Si atoms. There are a spread of La–Zn bond distances ranging from 3.08–3.67 Å. Both La–Si bond lengths are 3.23 Å. In the eighth La site, La is bonded in a 5-coordinate geometry to fifteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.12–3.62 Å. In the ninth La site, La is bonded in a 4-coordinate geometry to twelve Zn and two equivalent Si atoms. There are a spread of La–Zn bond distances ranging from 3.08–3.59 Å. Both La–Si bond lengths are 3.27 Å. In the tenth La site, La is bonded in a 6-coordinate geometry to fourteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.11–3.56 Å. In the eleventh La site, La is bonded in a 10-coordinate geometry to twelve Zn and two equivalent Si atoms. There are a spread of La–Zn bond distances ranging from 3.19–3.40 Å. Both La–Si bond lengths are 3.25 Å. In the twelfth La site, La is bonded in a 12-coordinate geometry to fourteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.18–3.41 Å. In the thirteenth La site, La is bonded in a 12-coordinate geometry to fourteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.18–3.42 Å. In the fourteenth La site, La is bonded in a 11-coordinate geometry to fourteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.19–3.43 Å. There are forty-five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.84 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.84 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.85 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.86 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.96 Å. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.97 Å. In the seventh Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.96 Å. In the eighth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.97 Å. In the ninth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.87 Å. In the tenth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.87 Å. In the eleventh Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.85 Å. In the twelfth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.84 Å. In the thirteenth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.90 Å. In the fourteenth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.90 Å. In the fifteenth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.90 Å. In the sixteenth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.90 Å. In the seventeenth Zn site, Zn is bonded in a 1-coordinate geometry to five La, four Zn, and one Si atom. The Zn–Zn bond length is 2.64 Å. The Zn–Si bond length is 2.58 Å. In the eighteenth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) Zn–Zn bond lengths. In the nineteenth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Zn–Zn bond lengths. In the twentieth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) Zn–Zn bond lengths. In the twenty-first Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. Both Zn–Zn bond lengths are 2.99 Å. In the twenty-second Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. Both Zn–Zn bond lengths are 3.00 Å. In the twenty-third Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. Both Zn–Zn bond lengths are 2.98 Å. In the twenty-fourth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. Both Zn–Zn bond lengths are 3.01 Å. In the twenty-fifth Zn site, Zn is bonded to five La and seven Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnLa5Zn7 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.65 Å) Zn–Zn bond lengths. In the twenty-sixth Zn site, Zn is bonded to five La and seven Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnLa5Zn7 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.65 Å) Zn–Zn bond lengths. In the twenty-seventh Zn site, Zn is bonded in a distorted single-bond geometry to five La, six Zn, and one Si atom. The Zn–Zn bond length is 2.65 Å. The Zn–Si bond length is 2.54 Å. In the twenty-eighth Zn site, Zn is bonded to five La and seven Zn atoms to form distorted ZnLa5Zn7 cuboctahedra that share corners with six ZnLa4Zn8 cuboctahedra, an edgeedge with one ZnLa4Zn8 cuboctahedra, and faces with two equivalent ZnLa5Zn7 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.65 Å) Zn–Zn bond lengths. In the twenty-ninth Zn site, Zn is bonded to four La and eight Zn atoms to form distorted ZnLa4Zn8 cuboctahedra that share corners with five ZnLa5Zn7 cuboctahedra, an edgeedge with one ZnLa5Zn7 cuboctahedra, and faces with five ZnLa4Zn8 cuboctahedra. There are two shorter (2.89 Å) and two longer (2.91 Å) Zn–Zn bond lengths. In the thirtieth Zn site, Zn is bonded to four La and eight Zn atoms to form distorted ZnLa4Zn8 cuboctahedra that share corners with five ZnLa5Zn7 cuboctahedra, an edgeedge with one ZnLa5Zn7 cuboctahedra, and faces with five ZnLa4Zn8 cuboctahedra. There are two shorter (2.89 Å) and two longer (2.91 Å) Zn–Zn bond lengths. In the thirty-first Zn site, Zn is bonded to four La and eight Zn atoms to form distorted ZnLa4Zn8 cuboctahedra that share corners with four ZnLa5Zn7 cuboctahedra and faces with five ZnLa4Zn8 cuboctahedra. There are two shorter (2.89 Å) and two longer (2.90 Å) Zn–Zn bond lengths. In the thirty-second Zn site, Zn is bonded to four La and eight Zn atoms to form distorted ZnLa4Zn8 cuboctahedra that share corners with six ZnLa5Zn7 cuboctahedra, an edgeedge with one ZnLa5Zn7 cuboctahedra, and faces with five ZnLa4Zn8 cuboctahedra. There are two shorter (2.89 Å) and two longer (2.92 Å) Zn–Zn bond lengths. In the thirty-third Zn site, Zn is bonded in a 1-coordinate geometry to five La, four Zn, and one Si atom. The Zn–Si bond length is 2.56 Å. In the thirty-fourth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. The Zn–Zn bond length is 2.56 Å. In the thirty-fifth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. The Zn–Zn bond length is 2.57 Å. In the thirty-sixth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. The Zn–Zn bond length is 2.58 Å. In the thirty-seventh Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. The Zn–Zn bond length is 2.71 Å. In the thirty-eighth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. The Zn–Zn bond length is 2.71 Å. In the thirty-ninth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. The Zn–Zn bond length is 2.72 Å. In the fortieth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. The Zn–Zn bond length is 2.72 Å. In the forty-first Zn site, Zn is bonded to four La and eight Zn atoms to form ZnLa4Zn8 cuboctahedra that share corners with four ZnLa5Zn7 cuboctahedra and faces with six ZnLa4Zn8 cuboctahedra. In the forty-second Zn site, Zn is bonded to four La and eight Zn atoms to form ZnLa4Zn8 cuboctahedra that share corners with two equivalent ZnLa5Zn7 cuboctahedra and faces with six ZnLa4Zn8 cuboctahedra. In the forty-third Zn site, Zn is bonded in a 9-coordinate geometry to six La and three Zn atoms. In the forty-fourth Zn site, Zn is bonded in a 9-coordinate geometry to six La and three Zn atoms. In the forty-fifth Zn site, Zn is bonded in a 9-coordinate geometry to six La and three Zn atoms. Si is bonded in a 3-coordinate geometry to six La and three Zn atoms.
36 MATERIALS SCIENCE↗
Materials Data on La12Ga23WO56 by Materials Project
La12WGa23O56 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.89 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.92 Å. In the third La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.94 Å. In the fourth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.93 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.95 Å. In the sixth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.92 Å. In the seventh La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.92 Å. In the eighth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. In the ninth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.40–2.93 Å. In the tenth La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.96 Å. In the eleventh La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.94 Å. In the twelfth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.89 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with six GaO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) W–O bond length. There are twenty-three inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the third Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the fourth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the fifth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the sixth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the seventh Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the eighth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.87 Å) Ga–O bond length. In the ninth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the tenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. In the eleventh Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the twelfth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the thirteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There is two shorter (1.85 Å) and two longer (1.91 Å) Ga–O bond length. In the fourteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. In the fifteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the sixteenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the seventeenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.90 Å. In the eighteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the nineteenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Ga–O bond distances ranging from 1.83–1.94 Å. In the twentieth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the twenty-first Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.02–2.05 Å. In the twenty-second Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are one shorter (2.02 Å) and five longer (2.03 Å) Ga–O bond lengths. In the twenty-third Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.02–2.05 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the second O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the twenty-fifth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the twenty-sixth O site, O is bonded to three La and one Ga atom to form corner-sharing OLa3Ga tetrahedra. In the twenty-seventh O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the twenty-eighth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the twenty-ninth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the thirtieth O site, O is bonded to three La and one Ga atom to form corner-sharing OLa3Ga tetrahedra. In the thirty-first O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the thirty-second O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the thirty-third O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the thirty-fourth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-ninth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the fortieth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the forty-first O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the forty-second O site, O is bonded in a 4-coordinate geometry to two La and
36 MATERIALS SCIENCE↗
Materials Data on La12Ga23MoO56 by Materials Project
La12MoGa23O56 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.36–2.92 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.94 Å. In the third La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.90 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.40–2.95 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.95 Å. In the sixth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.92 Å. In the seventh La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.93 Å. In the eighth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.90 Å. In the ninth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.95 Å. In the tenth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.94 Å. In the eleventh La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.90 Å. In the twelfth La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.97 Å. Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six GaO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Mo–O bond length. There are twenty-three inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the third Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the fourth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the fifth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the sixth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the seventh Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.87 Å) Ga–O bond length. In the eighth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the ninth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one MoO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the tenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is two shorter (1.86 Å) and two longer (1.91 Å) Ga–O bond length. In the eleventh Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one MoO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. In the twelfth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the thirteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the fourteenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one MoO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the fifteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the sixteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one MoO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the seventeenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. In the eighteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the nineteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one MoO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the twentieth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one MoO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. In the twenty-first Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.02–2.06 Å. In the twenty-second Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are five shorter (2.03 Å) and one longer (2.04 Å) Ga–O bond lengths. In the twenty-third Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.02–2.05 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the second O site, O is bonded to three La and one Ga atom to form corner-sharing OLa3Ga tetrahedra. In the third O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the fourth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the fifth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the sixth O site, O is bonded to three La and one Ga atom to form corner-sharing OLa3Ga tetrahedra. In the seventh O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the eighth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the ninth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the twelfth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two La and two Ga atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the thirtieth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-first O site, O is bonded in a 2-coordinate geometry to two La and two Ga atoms. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one La, one Mo, and one Ga atom. In the thirty-fourth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the thirty-ninth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to one La, one Mo, and one Ga atom. In the forty-first O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the forty-second O site, O is bonded in a distorted trigonal planar geometry to one La, one Mo, and one Ga atom. In the forty-third O site, O is bonded in a 3-coordinat
36 MATERIALS SCIENCE↗
Materials Data on La8Al4I7 by Materials Project
La8Al4I7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded to three Al and four I atoms to form a mixture of distorted edge, face, and corner-sharing LaAl3I4 pentagonal bipyramids. There are two shorter (3.23 Å) and one longer (3.29 Å) La–Al bond lengths. There are a spread of La–I bond distances ranging from 3.25–3.42 Å. In the second La site, La is bonded in a 9-coordinate geometry to six Al and three I atoms. There are a spread of La–Al bond distances ranging from 3.26–3.56 Å. There are one shorter (3.41 Å) and two longer (3.50 Å) La–I bond lengths. In the third La site, La is bonded in a 9-coordinate geometry to six Al and three I atoms. There are a spread of La–Al bond distances ranging from 3.26–3.50 Å. There are one shorter (3.32 Å) and two longer (3.50 Å) La–I bond lengths. In the fourth La site, La is bonded in a 6-coordinate geometry to three Al and three I atoms. There are one shorter (3.16 Å) and two longer (3.23 Å) La–Al bond lengths. There are one shorter (3.28 Å) and two longer (3.43 Å) La–I bond lengths. In the fifth La site, La is bonded in a 6-coordinate geometry to one Al and five I atoms. The La–Al bond length is 3.33 Å. There are a spread of La–I bond distances ranging from 3.22–3.47 Å. In the sixth La site, La is bonded to one Al and five I atoms to form distorted LaAlI5 octahedra that share edges with two equivalent LaAlI5 octahedra and edges with four LaAl3I4 pentagonal bipyramids. The La–Al bond length is 3.28 Å. There are a spread of La–I bond distances ranging from 3.21–3.56 Å. In the seventh La site, La is bonded in a 5-coordinate geometry to one Al and four I atoms. The La–Al bond length is 3.38 Å. There are a spread of La–I bond distances ranging from 3.22–3.33 Å. In the eighth La site, La is bonded to three Al and four I atoms to form distorted LaAl3I4 pentagonal bipyramids that share corners with three LaAl3I4 pentagonal bipyramids, edges with two equivalent LaAlI5 octahedra, edges with two equivalent LaAl3I4 pentagonal bipyramids, and a faceface with one LaAl3I4 pentagonal bipyramid. There are one shorter (3.21 Å) and two longer (3.26 Å) La–Al bond lengths. There are a spread of La–I bond distances ranging from 3.25–3.48 Å. In the ninth La site, La is bonded to three Al and four I atoms to form distorted LaAl3I4 pentagonal bipyramids that share corners with four LaAl3I4 pentagonal bipyramids, edges with two equivalent LaAlI5 octahedra, edges with two equivalent LaAl3I4 pentagonal bipyramids, and faces with two LaAl3I4 pentagonal bipyramids. There are one shorter (3.22 Å) and two longer (3.27 Å) La–Al bond lengths. There are a spread of La–I bond distances ranging from 3.26–3.42 Å. In the tenth La site, La is bonded in a 9-coordinate geometry to six Al and three I atoms. There are a spread of La–Al bond distances ranging from 3.29–3.53 Å. There are one shorter (3.43 Å) and two longer (3.51 Å) La–I bond lengths. In the eleventh La site, La is bonded in a 7-coordinate geometry to three Al and four I atoms. There are two shorter (3.21 Å) and one longer (3.23 Å) La–Al bond lengths. There are two shorter (3.33 Å) and two longer (3.44 Å) La–I bond lengths. In the twelfth La site, La is bonded in a 7-coordinate geometry to three Al and four I atoms. There are two shorter (3.25 Å) and one longer (3.26 Å) La–Al bond lengths. There are two shorter (3.37 Å) and two longer (3.39 Å) La–I bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to seven La and two equivalent Al atoms. Both Al–Al bond lengths are 2.66 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to seven La and two equivalent Al atoms. Both Al–Al bond lengths are 2.66 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. The Al–Al bond length is 2.58 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to seven La and two equivalent Al atoms. Both Al–Al bond lengths are 2.61 Å. In the fifth Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. The Al–Al bond length is 2.60 Å. In the sixth Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. There are eleven inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to four La atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four La atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the fifth I site, I is bonded in a 6-coordinate geometry to six La atoms. In the sixth I site, I is bonded to six La atoms to form distorted edge-sharing ILa6 pentagonal pyramids. In the seventh I site, I is bonded in a 3-coordinate geometry to three La atoms. In the eighth I site, I is bonded in a distorted pentagonal planar geometry to five La atoms. In the ninth I site, I is bonded to five La atoms to form distorted ILa5 trigonal bipyramids that share edges with two equivalent ILa6 octahedra and edges with two equivalent ILa5 trigonal bipyramids. In the tenth I site, I is bonded to six La atoms to form distorted ILa6 octahedra that share edges with two equivalent ILa6 octahedra and edges with four equivalent ILa5 trigonal bipyramids. In the eleventh I site, I is bonded in a distorted T-shaped geometry to three La atoms.
36 MATERIALS SCIENCE↗
Materials Data on Ca(La2Se3)4 by Materials Project
Ca(La2Se3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.01–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.02–3.28 Å. There are sixteen inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.27 Å. In the second La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. In the third La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.25 Å. In the fourth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. In the fifth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.04–3.26 Å. In the sixth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.03–3.25 Å. In the seventh La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, faces with two CaSe8 hexagonal bipyramids, and faces with six LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.28 Å. In the eighth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.29 Å. In the ninth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.25 Å. In the tenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.28 Å. In the eleventh La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.29 Å. In the twelfth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.03–3.27 Å. In the thirteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.27 Å. In the fourteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, faces with two CaSe8 hexagonal bipyramids, and faces with six LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. In the fifteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.26 Å. In the sixteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the second Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the fourth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the fifth Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the sixth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the seventh Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the eighth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeLa6 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the ninth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the tenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the eleventh Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the twelfth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the thirteenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. In the fourteenth Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the fifteenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeLa6 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the sixteenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeLa6 octahedra, edges with six SeLa6 octa
36 MATERIALS SCIENCE↗
Materials Data on Sr6La14Mn17(CuO20)3 by Materials Project
Sr6La14Mn17(CuO20)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.53–3.09 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.08 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.05 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.05 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.05 Å. In the sixth Sr site, Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.17 Å. There are fourteen inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.79 Å. In the second La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.79 Å. In the third La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.80 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.79 Å. In the fifth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.44–2.85 Å. In the sixth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.46–3.18 Å. In the seventh La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.81 Å. In the eighth La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.43–2.84 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.83 Å. In the tenth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.85 Å. In the eleventh La site, La is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.39–2.94 Å. In the twelfth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.83 Å. In the thirteenth La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.81 Å. In the fourteenth La site, La is bonded in a 3-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.42–3.20 Å. There are seventeen inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CuO6 octahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.01 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. In the fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the eighth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the ninth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the tenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the twelfth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.01 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the fourteenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the sixteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the seventeenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Cu–O bond distances ranging from 2.05–2.07 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Cu–O bond distances ranging from 2.05–2.07 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Cu–O bond distances ranging from 2.03–2.08 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, two La, and two Mn atoms. In the second O site, O is bonded in a 5-coordinate geometry to two Sr, one La, and two Mn atoms. In the third O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent Sr, two La, and two Mn atoms. In the seventh O site, O is bonded in a 5-coordinate geometry to two Sr, one La, and two Mn atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to two equivalent Sr, two La, and two Mn atoms. In the thirteenth O site, O is bonded in a 5-coordinate geometry to two Sr, one La, and two Mn atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the fifteenth O site, O is bonded in a 6-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Sr, two La, and two Mn atoms. In the nineteenth O site, O is bonded in a 5-coordinate geometry to two Sr, one La, and two Mn atoms. In the twentieth O site, O is bonded in a 6-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, o
36 MATERIALS SCIENCE↗
Materials Data on La10Mg(Ga3O10)3 by Materials Project
MgLa10(Ga3O10)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six GaO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (2.06 Å) and three longer (2.07 Å) Mg–O bond lengths. There are ten inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.88 Å. In the second La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.84 Å. In the third La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.87 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.87 Å. In the fifth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.85 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.87 Å. In the seventh La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.88 Å. In the eighth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.89 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.83 Å. In the tenth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.87 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the second Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Ga–O bond distances ranging from 1.99–2.03 Å. In the third Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ga–O bond distances ranging from 1.97–2.03 Å. In the fourth Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the fifth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ga–O bond distances ranging from 1.96–2.04 Å. In the sixth Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Ga–O bond distances ranging from 1.99–2.02 Å. In the seventh Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ga–O bond distances ranging from 1.97–2.03 Å. In the eighth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ga–O bond distances ranging from 1.96–2.03 Å. In the ninth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Ga–O bond distances ranging from 1.96–2.04 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three La and two Ga atoms. In the second O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the third O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to three La and two Ga atoms. In the eighth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the ninth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the twelfth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the thirteenth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the fourteenth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the nineteenth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to three La and two Ga atoms. In the twenty-first O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to one Mg, three La, and one Ga atom. In the twenty-third O site, O is bonded in a 5-coordinate geometry to one Mg, three La, and one Ga atom. In the twenty-fourth O site, O is bonded in a 5-coordinate geometry to one Mg, three La, and one Ga atom. In the twenty-fifth O site, O is bonded in a 5-coordinate geometry to one Mg, three La, and one Ga atom. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to one Mg, three La, and one Ga atom. In the twenty-seventh O site, O is bonded in a 5-coordinate geometry to one Mg, three La, and one Ga atom. In the twenty-eighth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms. In the thirtieth O site, O is bonded in a 5-coordinate geometry to three La and two Ga atoms.
36 MATERIALS SCIENCE↗
Materials Data on La6Ge11 by Materials Project
La6Ge11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of La–Ge bond distances ranging from 3.19–3.31 Å. In the second La site, La is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of La–Ge bond distances ranging from 3.13–3.47 Å. In the third La site, La is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of La–Ge bond distances ranging from 3.13–3.70 Å. In the fourth La site, La is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of La–Ge bond distances ranging from 3.14–3.49 Å. In the fifth La site, La is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of La–Ge bond distances ranging from 3.20–3.34 Å. In the sixth La site, La is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of La–Ge bond distances ranging from 3.20–3.34 Å. In the seventh La site, La is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of La–Ge bond distances ranging from 3.14–3.47 Å. In the eighth La site, La is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of La–Ge bond distances ranging from 3.13–3.70 Å. In the ninth La site, La is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of La–Ge bond distances ranging from 3.15–3.49 Å. In the tenth La site, La is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of La–Ge bond distances ranging from 3.15–3.68 Å. In the eleventh La site, La is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of La–Ge bond distances ranging from 3.18–3.31 Å. In the twelfth La site, La is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of La–Ge bond distances ranging from 3.15–3.68 Å. There are twenty-two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six La and two Ge atoms. There are one shorter (2.62 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.58 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.52–2.66 Å. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to six La and two Ge atoms. There are one shorter (2.62 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.52–2.66 Å. In the seventh Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are one shorter (2.47 Å) and one longer (2.58 Å) Ge–Ge bond lengths. In the ninth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are one shorter (2.47 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the tenth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.48–2.63 Å. In the eleventh Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.55–2.58 Å. In the twelfth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. In the thirteenth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. The Ge–Ge bond length is 2.61 Å. In the fourteenth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. In the fifteenth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. The Ge–Ge bond length is 2.47 Å. In the sixteenth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the seventeenth Ge site, Ge is bonded in a 6-coordinate geometry to four La and two Ge atoms. In the eighteenth Ge site, Ge is bonded in a 6-coordinate geometry to four La and two Ge atoms. In the nineteenth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. In the twentieth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. In the twenty-first Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. The Ge–Ge bond length is 2.58 Å. In the twenty-second Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms.
36 MATERIALS SCIENCE↗
Materials Data on La6Si3Ni2 by Materials Project
La6Ni2Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both La–Ni bond lengths are 2.95 Å. There are one shorter (3.16 Å) and two longer (3.18 Å) La–Si bond lengths. In the second La site, La is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are one shorter (2.98 Å) and two longer (2.99 Å) La–Ni bond lengths. Both La–Si bond lengths are 3.22 Å. In the third La site, La is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (2.96 Å) and one longer (3.04 Å) La–Ni bond lengths. Both La–Si bond lengths are 3.23 Å. In the fourth La site, La is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (2.96 Å) and two longer (3.16 Å) La–Ni bond lengths. The La–Si bond length is 3.14 Å. In the fifth La site, La is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (3.01 Å) and two longer (3.13 Å) La–Ni bond lengths. The La–Si bond length is 3.12 Å. In the sixth La site, La is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both La–Ni bond lengths are 2.97 Å. There are one shorter (3.14 Å) and two longer (3.20 Å) La–Si bond lengths. In the seventh La site, La is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of La–Si bond distances ranging from 3.09–3.24 Å. In the eighth La site, La is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The La–Ni bond length is 3.16 Å. There are a spread of La–Si bond distances ranging from 3.12–3.28 Å. In the ninth La site, La is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The La–Ni bond length is 3.14 Å. There are a spread of La–Si bond distances ranging from 3.12–3.28 Å. In the tenth La site, La is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both La–Ni bond lengths are 3.29 Å. There are a spread of La–Si bond distances ranging from 3.13–3.22 Å. In the eleventh La site, La is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both La–Ni bond lengths are 3.19 Å. There are a spread of La–Si bond distances ranging from 3.13–3.31 Å. In the twelfth La site, La is bonded in a 7-coordinate geometry to four Ni and three Si atoms. There are two shorter (3.16 Å) and two longer (3.29 Å) La–Ni bond lengths. There are two shorter (3.06 Å) and one longer (3.19 Å) La–Si bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to six La and two equivalent Ni atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight La and one Si atom. The Ni–Si bond length is 2.44 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to eight La and one Si atom. The Ni–Si bond length is 2.44 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six La and three Si atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six La, two Ni, and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom.
36 MATERIALS SCIENCE↗
Materials Data on Sr4La13Cu17O35F16 by Materials Project
Sr4La13Cu17O35F16 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to eight O and four F atoms to form SrO8F4 cuboctahedra that share corners with twelve SrO8F4 cuboctahedra, faces with six SrO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.79 Å. There are two shorter (2.77 Å) and two longer (2.79 Å) Sr–F bond lengths. In the second Sr site, Sr is bonded to ten O and two equivalent F atoms to form SrO10F2 cuboctahedra that share corners with eight SrO8F4 cuboctahedra, faces with five SrO8F4 cuboctahedra, and faces with eight CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.92 Å. Both Sr–F bond lengths are 2.71 Å. In the third Sr site, Sr is bonded to eight O and four F atoms to form distorted SrO8F4 cuboctahedra that share corners with four equivalent LaO8F4 cuboctahedra, corners with eight SrO8F4 cuboctahedra, a faceface with one LaO8F4 cuboctahedra, faces with five SrO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. There are two shorter (2.62 Å) and two longer (3.02 Å) Sr–F bond lengths. In the fourth Sr site, Sr is bonded to eight O and four F atoms to form SrO8F4 cuboctahedra that share corners with twelve SrO8F4 cuboctahedra, faces with six SrO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.83 Å. There are two shorter (2.74 Å) and two longer (2.82 Å) Sr–F bond lengths. There are thirteen inequivalent La sites. In the first La site, La is bonded to eight O and four F atoms to form distorted LaO8F4 cuboctahedra that share corners with four equivalent SrO8F4 cuboctahedra, corners with eight LaO8F4 cuboctahedra, a faceface with one SrO8F4 cuboctahedra, faces with five LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.52–3.00 Å. There are two shorter (2.56 Å) and two longer (2.95 Å) La–F bond lengths. In the second La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.84 Å. There are two shorter (2.72 Å) and two longer (2.82 Å) La–F bond lengths. In the third La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.90 Å. There are two shorter (2.65 Å) and two longer (2.88 Å) La–F bond lengths. In the fourth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) La–F bond lengths. In the fifth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.75–2.81 Å. There are two shorter (2.75 Å) and two longer (2.80 Å) La–F bond lengths. In the sixth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. All La–O bond lengths are 2.78 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) La–F bond lengths. In the seventh La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. All La–O bond lengths are 2.78 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) La–F bond lengths. In the eighth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.80 Å. There are two shorter (2.75 Å) and two longer (2.79 Å) La–F bond lengths. In the ninth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) La–F bond lengths. In the tenth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.88 Å. There are two shorter (2.67 Å) and two longer (2.86 Å) La–F bond lengths. In the eleventh La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.83 Å. There are two shorter (2.73 Å) and two longer (2.82 Å) La–F bond lengths. In the twelfth La site, La is bonded to eight O and four F atoms to form distorted LaO8F4 cuboctahedra that share corners with eight LaO8F4 cuboctahedra, faces with five LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.55–2.98 Å. There are two shorter (2.58 Å) and two longer (2.94 Å) La–F bond lengths. In the thirteenth La site, La is bonded in a 12-coordinate geometry to ten O and two equivalent F atoms. There are a spread of La–O bond distances ranging from 2.47–3.16 Å. Both La–F bond lengths are 3.12 Å. There are seventeen inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra and faces with four equivalent SrO10F2 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Cu–O bond distances ranging from 1.93–2.04 Å. In the second Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. Both Cu–F bond lengths are 1.97 Å. In the third Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO6 octahedra and faces with eight SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the fourth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight SrO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.95–1.97 Å. Both Cu–F bond lengths are 1.96 Å. In the fifth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.93–1.99 Å. Both Cu–F bond lengths are 1.97 Å. In the sixth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra, faces with four equivalent SrO8F4 cuboctahedra, and faces with four equivalent LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Cu–O bond distances ranging from 1.90–2.02 Å. Both Cu–F bond lengths are 1.98 Å. In the seventh Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Cu–O bond distances ranging from 1.94–1.99 Å. Both Cu–F bond lengths are 1.97 Å. In the eighth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. Both Cu–F bond lengths are 1.97 Å. In the ninth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. Both Cu–F bond lengths are 1.97 Å. In the tenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the eleventh Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the twelfth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the thirteenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the fourteenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the fifteenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. Both Cu–F bond lengths are 1.97 Å. In the sixteenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.95–1.97 Å. Both Cu–F bond lengths are 1.97 Å. In the seventeenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO6 octahedra and faces with four equivalent LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are
36 MATERIALS SCIENCE↗
Materials Data on La16(Mo3O8)7 by Materials Project
La16(Mo3O8)7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.37–3.22 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.36–3.02 Å. In the third La site, La is bonded in a 2-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.34–2.87 Å. In the fourth La site, La is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.39–3.01 Å. In the fifth La site, La is bonded in a 4-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–3.03 Å. In the sixth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.29–2.90 Å. In the seventh La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.37–3.31 Å. In the eighth La site, La is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. There are eleven inequivalent Mo sites. In the first Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–O bond distances ranging from 2.01–2.16 Å. In the second Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 2.01–2.11 Å. In the third Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.17 Å. In the fourth Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.12 Å. In the fifth Mo site, Mo is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.10 Å. In the sixth Mo site, Mo is bonded to five O atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.99–2.19 Å. In the seventh Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 2.03–2.14 Å. In the eighth Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.05–2.15 Å. In the ninth Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.17 Å. In the tenth Mo site, Mo is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.14 Å. In the eleventh Mo site, Mo is bonded to six O atoms to form corner-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.17 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded to two La and two Mo atoms to form OLa2Mo2 trigonal pyramids that share corners with four OLa4 tetrahedra, an edgeedge with one OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the second O site, O is bonded to two La and two Mo atoms to form OLa2Mo2 trigonal pyramids that share corners with four OLa3Mo tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, an edgeedge with one OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the third O site, O is bonded in a distorted L-shaped geometry to two La and two Mo atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to four La and one Mo atom. In the fifth O site, O is bonded in a 2-coordinate geometry to three La and two Mo atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms. In the seventh O site, O is bonded to two La and two Mo atoms to form distorted OLa2Mo2 trigonal pyramids that share corners with five OLa4 tetrahedra and a cornercorner with one OLa2Mo2 trigonal pyramid. In the eighth O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one La and three Mo atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to two La and three Mo atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to three La and one Mo atom. In the twelfth O site, O is bonded to three La and one Mo atom to form OLa3Mo tetrahedra that share corners with five OLa4 tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, an edgeedge with one OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the thirteenth O site, O is bonded to four La atoms to form OLa4 tetrahedra that share corners with seven OLa3Mo tetrahedra and corners with three OLa2Mo2 trigonal pyramids. In the fourteenth O site, O is bonded to four La atoms to form OLa4 tetrahedra that share corners with ten OLa3Mo tetrahedra and corners with three OLa2Mo2 trigonal pyramids. In the fifteenth O site, O is bonded in a distorted L-shaped geometry to one La and two Mo atoms. In the sixteenth O site, O is bonded to two La and two Mo atoms to form distorted OLa2Mo2 tetrahedra that share corners with four OLa4 tetrahedra and edges with two OLa2Mo2 tetrahedra. In the seventeenth O site, O is bonded to two La and two Mo atoms to form distorted OLa2Mo2 tetrahedra that share corners with four OLa4 tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, and an edgeedge with one OLa2Mo2 tetrahedra. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one La and two Mo atoms. In the nineteenth O site, O is bonded to two La and two Mo atoms to form a mixture of distorted edge and corner-sharing OLa2Mo2 tetrahedra. In the twentieth O site, O is bonded to two La and two Mo atoms to form distorted corner-sharing OLa2Mo2 tetrahedra. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to two La and two Mo atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to three La and two Mo atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one La and three Mo atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to one La and three Mo atoms. In the twenty-sixth O site, O is bonded to three La and one Mo atom to form OLa3Mo tetrahedra that share corners with six OLa3Mo tetrahedra, corners with two OLa2Mo2 trigonal pyramids, and an edgeedge with one OLa3Mo tetrahedra. In the twenty-seventh O site, O is bonded to three La and one Mo atom to form distorted OLa3Mo tetrahedra that share corners with four OLa4 tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, edges with two OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms.
36 MATERIALS SCIENCE↗
Materials Data on La23Mg4Ni7 by Materials Project
Mg4La23Ni7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three Mg and nine La atoms to form a mixture of corner and face-sharing MgLa9Mg3 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–La bond distances ranging from 3.47–3.74 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine La atoms to form face-sharing MgLa9Mg3 cuboctahedra. There are three shorter (3.51 Å) and six longer (3.68 Å) Mg–La bond lengths. There are nine inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to two equivalent Mg, two equivalent La, and two Ni atoms. Both La–La bond lengths are 3.82 Å. There are one shorter (3.45 Å) and one longer (3.66 Å) La–Ni bond lengths. In the second La site, La is bonded in a 3-coordinate geometry to two equivalent La and three Ni atoms. Both La–La bond lengths are 3.80 Å. There are two shorter (2.99 Å) and one longer (3.05 Å) La–Ni bond lengths. In the third La site, La is bonded in a distorted water-like geometry to one Mg, one La, and four Ni atoms. The La–La bond length is 3.49 Å. There are two shorter (2.86 Å) and two longer (3.70 Å) La–Ni bond lengths. In the fourth La site, La is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Ni atoms. Both La–Ni bond lengths are 2.89 Å. In the fifth La site, La is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent La, and three equivalent Ni atoms. All La–La bond lengths are 3.73 Å. All La–Ni bond lengths are 2.91 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to one Mg, eleven La, and two equivalent Ni atoms. There are a spread of La–La bond distances ranging from 3.66–4.08 Å. Both La–Ni bond lengths are 3.65 Å. In the seventh La site, La is bonded in a 3-coordinate geometry to three Mg and three Ni atoms. There are two shorter (2.90 Å) and one longer (2.92 Å) La–Ni bond lengths. In the eighth La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg, two equivalent La, and two Ni atoms. There are one shorter (2.85 Å) and one longer (2.94 Å) La–Ni bond lengths. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent La and three equivalent Ni atoms. All La–Ni bond lengths are 2.99 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine La atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight La atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine La atoms.
36 MATERIALS SCIENCE↗