DOE OSTI2020
Cd2B6PbO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.70 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with four BO4 tetrahedra, edges with two equivalent CdO6 pentagonal pyramids, and an edgeedge with one BO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.59 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CdO6 pentagonal pyramid and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.55 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CdO6 pentagonal pyramids and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CdO6 pentagonal pyramid, corners with two BO4 tetrahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. Pb2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.19 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cd2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+, two B3+, and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, one B3+, and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+, two B3+, and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, two B3+, and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cd2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+, two B3+, and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+, one B3+, and one Pb2+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+, one B3+, and one Pb2+ atom.