Materials Data on La26B8O51 by Materials Project

Abstract

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.