DOI: 10.17188/1283317
title: Materials Data on Ba8Tl2Bi2Pb4O17 by Materials Project

description: Ba8Tl2Pb4Bi2O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.32 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.18 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.08 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.26 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.17 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.20 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. All Tl–O bond lengths are 2.46 Å. In the second Tl1+ site, Tl1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.24–2.29 Å. There are four inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.49 Å. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.40 Å. In the third Pb+2.50+ site, Pb+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.50 Å. In the fourth Pb+2.50+ site, Pb+2.50+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.55 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.35 Å. In the second Bi3+ site, Bi3+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.50 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pb+2.50+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pb+2.50+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Pb+2.50+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Tl1+, and one Pb+2.50+ atom. In the fifth O2- site, O2- is bonded to four Ba2+, one Pb+2.50+, and one Bi3+ atom to form distorted OBa4BiPb octahedra that share an edgeedge with one OBa4TlPb octahedra, an edgeedge with one OBa3TlPb square pyramid, and edges with two equivalent OBa2BiPb trigonal pyramids. In the sixth O2- site, O2- is bonded to four Ba2+, one Tl1+, and one Pb+2.50+ atom to form distorted OBa4TlPb octahedra that share corners with two equivalent OBa2BiPb trigonal pyramids and an edgeedge with one OBa4BiPb octahedra. In the seventh O2- site, O2- is bonded to two Ba2+, one Pb+2.50+, and one Bi3+ atom to form distorted OBa2BiPb trigonal pyramids that share corners with two equivalent OBa4TlPb octahedra and edges with two equivalent OBa4BiPb octahedra. The corner-sharing octahedral tilt angles are 71°. In the eighth O2- site, O2- is bonded to two Ba2+, one Pb+2.50+, and one Bi3+ atom to form distorted corner-sharing OBa2BiPb trigonal pyramids. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Tl1+, and one Pb+2.50+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pb+2.50+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Tl1+, and one Pb+2.50+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pb+2.50+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded to three Ba2+, one Tl1+, and one Pb+2.50+ atom to form distorted OBa3TlPb square pyramids that share a cornercorner with one OBa2BiPb trigonal pyramid and an edgeedge with one OBa4BiPb octahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Pb+2.50+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Tl1+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Tl1+, and one Pb+2.50+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Tl1+, and one Pb+2.50+ atom.