DOI: 10.17188/1262522
title: Materials Data on CsNa3PbO4 by Materials Project

description: CsNa3PbO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.42 Å. There are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four NaO4 tetrahedra, corners with four PbO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.42 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four NaO4 tetrahedra, corners with four PbO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.48 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two PbO4 tetrahedra, corners with six NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one PbO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.50 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two PbO4 tetrahedra, corners with six NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one PbO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.51 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent PbO4 tetrahedra, corners with six NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one PbO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent PbO4 tetrahedra, corners with six NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one PbO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.55 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to four O2- atoms to form PbO4 tetrahedra that share corners with eight NaO4 tetrahedra and edges with two NaO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.10–2.13 Å. In the second Pb4+ site, Pb4+ is bonded to four O2- atoms to form PbO4 tetrahedra that share corners with eight NaO4 tetrahedra and edges with two NaO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.10–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Cs1+, three Na1+, and one Pb4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, three Na1+, and one Pb4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Na1+, and one Pb4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Na1+, and one Pb4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Cs1+, three Na1+, and one Pb4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Cs1+, three Na1+, and one Pb4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Cs1+, three Na1+, and one Pb4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Na1+, and one Pb4+ atom.