DOE OSTI2020
Pb10SO13F2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.60 Å. In the second Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.53 Å. In the third Pb3+ site, Pb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.48 Å. In the fourth Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.29–2.60 Å. The Pb–F bond length is 2.77 Å. In the fifth Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.21–2.99 Å. The Pb–F bond length is 2.62 Å. In the sixth Pb3+ site, Pb3+ is bonded in a distorted trigonal bipyramidal geometry to four O2- and one F1- atom. There are three shorter (2.12 Å) and one longer (2.26 Å) Pb–O bond lengths. The Pb–F bond length is 2.27 Å. In the seventh Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.97 Å. In the eighth Pb3+ site, Pb3+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.26–2.42 Å. The Pb–F bond length is 2.61 Å. In the ninth Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.99 Å. In the tenth Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.21–2.93 Å. The Pb–F bond length is 2.36 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb3+ atoms. In the seventh O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb3+ and one S2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Pb3+ and one S2- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two Pb3+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Pb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two Pb3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Pb3+ atoms.