DOI: 10.17188/1276391
title: Materials Data on Cs3P7Pb2O21 by Materials Project

description: Cs3Pb2P7O21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.49 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.61 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.60 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.55–2.76 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.50–2.77 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Pb2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Pb2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Pb2+, and one P5+ atom.