Title: Materials Data on Pb13(Br3O5)2 by Materials Project

Abstract

Pb13(O5Br3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.59 Å. There are a spread of Pb–Br bond distances ranging from 3.51–3.73 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.38 Å. There are one shorter (3.41 Å) and one longer (3.54 Å) Pb–Br bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.24 Å) and one longer (2.30 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.12–3.51 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and four Br1- atoms. Both Pb–O bond lengths are 2.29 Å. There are two shorter (3.12 Å) and two longer (3.61 Å) Pb–Br bond lengths. In the fifth Pb2+ site, Pb2+ is bondedmore » in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.38 Å. There are one shorter (3.39 Å) and one longer (3.54 Å) Pb–Br bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and one Br1- atom. There are one shorter (2.21 Å) and one longer (2.26 Å) Pb–O bond lengths. The Pb–Br bond length is 3.05 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.48 Å. There are one shorter (3.64 Å) and one longer (3.67 Å) Pb–Br bond lengths. In the eighth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.38 Å. There are one shorter (3.41 Å) and one longer (3.54 Å) Pb–Br bond lengths. In the ninth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.91 Å. There are one shorter (3.49 Å) and one longer (3.55 Å) Pb–Br bond lengths. In the tenth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and one Br1- atom. There are one shorter (2.21 Å) and one longer (2.26 Å) Pb–O bond lengths. The Pb–Br bond length is 3.02 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and three Br1- atoms. There are one shorter (2.24 Å) and one longer (2.31 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.13–3.51 Å. In the twelfth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and three Br1- atoms. There are one shorter (2.24 Å) and one longer (2.31 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.12–3.52 Å. In the thirteenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.58 Å. There are a spread of Pb–Br bond distances ranging from 3.56–3.70 Å. In the fourteenth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and one Br1- atom. There are one shorter (2.21 Å) and one longer (2.25 Å) Pb–O bond lengths. The Pb–Br bond length is 3.03 Å. In the fifteenth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and one Br1- atom. There are one shorter (2.21 Å) and one longer (2.26 Å) Pb–O bond lengths. The Pb–Br bond length is 3.05 Å. In the sixteenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.48 Å. There are one shorter (3.63 Å) and one longer (3.65 Å) Pb–Br bond lengths. In the seventeenth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.95 Å. There are one shorter (3.47 Å) and one longer (3.52 Å) Pb–Br bond lengths. In the eighteenth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and four Br1- atoms. Both Pb–O bond lengths are 2.29 Å. There are a spread of Pb–Br bond distances ranging from 3.11–3.60 Å. In the nineteenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.58 Å. There are a spread of Pb–Br bond distances ranging from 3.53–3.72 Å. In the twentieth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.38 Å. There are one shorter (3.41 Å) and one longer (3.53 Å) Pb–Br bond lengths. In the twenty-first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.47 Å. There are one shorter (3.61 Å) and one longer (3.66 Å) Pb–Br bond lengths. In the twenty-second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.48 Å. There are one shorter (3.61 Å) and one longer (3.66 Å) Pb–Br bond lengths. In the twenty-third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.92 Å. There are one shorter (3.50 Å) and one longer (3.56 Å) Pb–Br bond lengths. In the twenty-fourth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and three Br1- atoms. There are one shorter (2.24 Å) and one longer (2.31 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.12–3.52 Å. In the twenty-fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.88 Å. There are one shorter (3.49 Å) and one longer (3.55 Å) Pb–Br bond lengths. In the twenty-sixth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.58 Å. There are a spread of Pb–Br bond distances ranging from 3.55–3.71 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the ninth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the fifteenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Pb2+ atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the sixth Br1- site, Br1- is bonded in a 8-coordinate geometry to eight Pb2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to eight Pb2+ atoms. In the eighth Br1- site, Br1- is bonded in a 8-coordinate geometry to eight Pb2+ atoms. In the ninth Br1- site, Br1- is bonded in a 8-coordinate geometry to eight Pb2+ atoms. In the tenth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Pb2+ atoms. In the twelfth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Pb2+ atoms.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-622491

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Pb13(Br3O5)2; Br-O-Pb

OSTI Identifier:

1278130

DOI:

https://doi.org/10.17188/1278130