DOI: 10.17188/1752133
title: Materials Data on Na4P6PbO18 by Materials Project

description: Na4PbP6O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one Pb2+ and three O2- atoms. The Na–Pb bond length is 2.75 Å. There are a spread of Na–O bond distances ranging from 1.80–2.79 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.75–3.03 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.14–2.87 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.93 Å. Pb2+ is bonded in a 2-coordinate geometry to one Na1+ and six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.11 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted water-like geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.27–2.46 Å. In the second P5+ site, P5+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.26–2.30 Å. In the third P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.00–2.24 Å. In the fourth P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.02–2.31 Å. In the fifth P5+ site, P5+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 0.96–2.51 Å. In the sixth P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.97–2.03 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+, one P5+, and one O2- atom. The O–O bond length is 2.11 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two P5+, and one O2- atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Pb2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two P5+ atoms.