DOI: 10.17188/1653162
title: Materials Data on NaB10Pb4Cl2O19 by Materials Project

description: NaB10Pb4O19Cl2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.21–2.61 Å. The Na–Cl bond length is 2.58 Å. There are ten inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.39 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the sixth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the seventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the eighth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 1-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.84 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.77 Å. There are one shorter (2.95 Å) and one longer (2.99 Å) Pb–Cl bond lengths. In the third Pb site, Pb is bonded in a 7-coordinate geometry to five O and two Cl atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.89 Å. There are one shorter (2.80 Å) and one longer (2.98 Å) Pb–Cl bond lengths. In the fourth Pb site, Pb is bonded in a 4-coordinate geometry to three O and one Cl atom. There are a spread of Pb–O bond distances ranging from 2.49–2.60 Å. The Pb–Cl bond length is 2.81 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B and two Pb atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Pb, and one Cl atom. The O–Cl bond length is 2.32 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, two B, and one Pb atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na, two B, and one Pb atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, two B, and one Pb atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na, two B, and one Pb atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two B and one Pb atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two B and two Pb atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two B atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Pb atoms. In the second Cl site, Cl is bonded in a 1-coordinate geometry to one Na, two Pb, and one O atom.