Materials Data on Ba7Pb17O24 by Materials Project

Abstract

Ba7Pb17O24 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.32 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.23 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.49–3.08 Å. There are eleven inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Pb–O bond lengths are 2.22 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.21 Å) and one longer (2.24 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Pb–O bond lengths are 2.22 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Pb–O bond lengths are 2.21 Å. In the fifth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) Pb–O bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–2.24 Å. In the seventh Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Pb–O bond lengths are 2.22 Å. In the eighth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.15 Å) and two longer (2.21 Å) Pb–O bond lengths. In the ninth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) Pb–O bond lengths. In the tenth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.17 Å) and two longer (2.23 Å) Pb–O bond lengths. In the eleventh Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) Pb–O bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ba2+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Pb2+ atom.