DOI: 10.17188/1748089
title: Materials Data on In4P6Pb2O23 by Materials Project

description: Pb2In4P6O23 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.11–2.57 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.59 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.28 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.28 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.75 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.26 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one In3+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one In3+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two In3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two In3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one In3+, one Pb2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one In3+, one Pb2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one In3+, one Pb2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one In3+, one Pb2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+, one Pb2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+, one Pb2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one In3+, one Pb2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one In3+, one Pb2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one In3+, one Pb2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to two P5+ atoms.