DOE OSTI2020
Ba13B30(PbO30)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.12 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.11 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.12 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.12 Å. In the fifth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.11 Å. In the sixth Ba site, Ba is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are three shorter (2.68 Å) and three longer (2.69 Å) Ba–O bond lengths. In the seventh Ba site, Ba is bonded in a distorted pentagonal pyramidal geometry to six O atoms. All Ba–O bond lengths are 2.68 Å. There are nine inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. Pb is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are one shorter (2.62 Å) and five longer (2.63 Å) Pb–O bond lengths. There are thirty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Ba, one B, and one Pb atom. In the second O site, O is bonded in a single-bond geometry to two Ba, one B, and one Pb atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. The O–B bond length is 1.33 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. The O–B bond length is 1.33 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Ba, one B, and one Pb atom. The O–B bond length is 1.34 Å. In the seventh O site, O is bonded in a single-bond geometry to two Ba, one B, and one Pb atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. Both O–B bond lengths are 1.41 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. Both O–B bond lengths are 1.41 Å. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. Both O–B bond lengths are 1.41 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. The O–B bond length is 1.41 Å. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. Both O–B bond lengths are 1.41 Å. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the twenty-third O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. The O–B bond length is 1.33 Å. In the twenty-fifth O site, O is bonded in a single-bond geometry to two Ba, one B, and one Pb atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to two Ba, one B, and one Pb atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. The O–B bond length is 1.33 Å. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. The O–B bond length is 1.33 Å. In the thirtieth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom.