Materials Data on Bi4I2O5 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1204552· OSTI ID:1204552

Bi4O5I2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and three I1- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.16 Å. There are one shorter (3.60 Å) and two longer (3.80 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and four I1- atoms. There are two shorter (2.14 Å) and one longer (2.15 Å) Bi–O bond lengths. There are a spread of Bi–I bond distances ranging from 3.62–3.94 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two I1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.72 Å. There are one shorter (3.27 Å) and one longer (3.84 Å) Bi–I bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one I1- atom. There are a spread of Bi–O bond distances ranging from 2.22–2.70 Å. The Bi–I bond length is 3.46 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one I1- atom. There are a spread of Bi–O bond distances ranging from 2.21–2.77 Å. The Bi–I bond length is 3.48 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and three I1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.68 Å. There are a spread of Bi–I bond distances ranging from 3.33–3.77 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four I1- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.31 Å. There are a spread of Bi–I bond distances ranging from 3.57–3.71 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four I1- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.35 Å. There are a spread of Bi–I bond distances ranging from 3.60–3.72 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.64 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.91 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.90 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and two equivalent I1- atoms. There are one shorter (3.63 Å) and one longer (3.86 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ and two I1- atoms to form a mixture of distorted corner, edge, and face-sharing OBi4I2 tetrahedra. There are one shorter (3.89 Å) and one longer (3.90 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded to four Bi3+ and two I1- atoms to form a mixture of distorted corner, edge, and face-sharing OBi4I2 tetrahedra. There are one shorter (3.88 Å) and one longer (4.00 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and two I1- atoms. There are one shorter (3.66 Å) and one longer (3.97 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and two I1- atoms. There are one shorter (3.83 Å) and one longer (3.92 Å) O–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to seven Bi3+ and five I1- atoms. There are a spread of I–I bond distances ranging from 4.04–4.36 Å. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Bi3+, six O2-, and five I1- atoms. Both I–I bond lengths are 4.40 Å. In the third I1- site, I1- is bonded in a 8-coordinate geometry to seven Bi3+, six O2-, and five I1- atoms. There are a spread of I–I bond distances ranging from 4.14–4.32 Å. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to three Bi3+, one O2-, and three equivalent I1- atoms.

• 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: 1204552
• Report Number(s): mp-30130
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-I-O
Bi4I2O5
crystal structure