Materials Data on Bi6As4PbO20 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1730822· OSTI ID:1730822

PbBi6As4O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.90 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.87 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.80 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.88 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+, one Bi3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+, one Bi3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+, one Bi3+, and one As5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1730822
• Report Number(s): mp-1214311
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Bi-O-Pb
Bi6As4PbO20
crystal structure