DOE OSTI2019
Pb3Ge3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 3-coordinate geometry to one Pb+2.67+ and three O2- atoms. The Pb–Pb bond length is 2.43 Å. There are a spread of Pb–O bond distances ranging from 2.20–2.76 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 1.61–2.57 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 1-coordinate geometry to one Pb+2.67+, one Ge4+, and two O2- atoms. The Pb–Pb bond length is 2.44 Å. The Pb–Ge bond length is 2.18 Å. There are one shorter (1.85 Å) and one longer (2.68 Å) Pb–O bond lengths. In the fourth Pb+2.67+ site, Pb+2.67+ is bonded in a 3-coordinate geometry to one Pb+2.67+ and three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.76 Å. In the fifth Pb+2.67+ site, Pb+2.67+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 1.61–2.57 Å. In the sixth Pb+2.67+ site, Pb+2.67+ is bonded in a 1-coordinate geometry to one Pb+2.67+, one Ge4+, and two O2- atoms. The Pb–Ge bond length is 2.18 Å. There are one shorter (1.85 Å) and one longer (2.68 Å) Pb–O bond lengths. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.56–2.32 Å. In the second Ge4+ site, Ge4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ge–O bond distances ranging from 1.01–2.13 Å. In the third Ge4+ site, Ge4+ is bonded in a 5-coordinate geometry to one Pb+2.67+ and four O2- atoms. There are a spread of Ge–O bond distances ranging from 2.00–2.43 Å. In the fourth Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.56–2.33 Å. In the fifth Ge4+ site, Ge4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ge–O bond distances ranging from 1.01–2.13 Å. In the sixth Ge4+ site, Ge4+ is bonded in a 5-coordinate geometry to one Pb+2.67+ and four O2- atoms. There are a spread of Ge–O bond distances ranging from 2.01–2.43 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ge4+ and one O2- atom. The O–O bond length is 1.68 Å. In the second O2- site, O2- is bonded in a water-like geometry to two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ge4+ and one O2- atom. The O–O bond length is 1.68 Å. In the fifth O2- site, O2- is bonded in a water-like geometry to two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ge4+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Pb+2.67+, one Ge4+, and two O2- atoms. There are one shorter (2.01 Å) and one longer (2.41 Å) O–O bond lengths. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb+2.67+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb+2.67+, one Ge4+, and one O2- atom. The O–O bond length is 1.95 Å. In the tenth O2- site, O2- is bonded in a water-like geometry to one Pb+2.67+, one Ge4+, and one O2- atom. The O–O bond length is 2.00 Å. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Pb+2.67+, two Ge4+, and one O2- atom. The O–O bond length is 2.29 Å. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb+2.67+, one Ge4+, and one O2- atom. The O–O bond length is 1.95 Å. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb+2.67+, one Ge4+, and four O2- atoms. The O–O bond length is 2.53 Å. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.67+ and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Pb+2.67+, one Ge4+, and two O2- atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb+2.67+, one Ge4+, and two O2- atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.67+ and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Pb+2.67+, one Ge4+, and two O2- atoms. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to one Pb+2.67+ and one O2- atom. The O–O bond length is 1.23 Å. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to one Pb+2.67+ and one O2- atom.