Materials Data on B11(Pb2O9)3 by Materials Project

Abstract

B11(Pb2O9)3 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are eleven inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two BO4 tetrahedra and an edgeedge with one PbO5 square pyramid. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one PbO5 square pyramid and corners with three BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent PbO5 square pyramids and corners with three BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.50 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 (1.38 Å) and one longer (1.40 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the sixth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the seventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the ninth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one PbO5 square pyramid and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the tenth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one PbO5 square pyramid and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. In the eleventh 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 1.36–1.39 Å. There are six inequivalent Pb sites. In the first Pb site, Pb is bonded to five O atoms to form distorted PbO5 square pyramids that share corners with five BO4 tetrahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.41–2.56 Å. In the second Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.52 Å. In the third Pb site, Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.85 Å. In the fourth Pb site, Pb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.79 Å. In the fifth Pb site, Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.77 Å. In the sixth Pb site, Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.84 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one B and one Pb atom. In the second O site, O is bonded in a distorted single-bond geometry to one B and two Pb atoms. In the third O site, O is bonded in a single-bond geometry to one B and one Pb atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two B and two Pb atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two B and two Pb atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one B and two Pb atoms. In the eleventh O site, O is bonded in a single-bond geometry to one B atom. In the twelfth O site, O is bonded in a single-bond geometry to one B and one Pb atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two B and two Pb atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one B and two Pb atoms. In the twentieth O site, O is bonded in a single-bond geometry to one B and one Pb atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one B and one Pb atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one B and one Pb atom. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to two B and two Pb atoms. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one B and two Pb atoms. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one B and one Pb atom. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one B and two Pb atoms.