Materials Data on Er2(SeO3)3 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1205600· OSTI ID:1205600

Er2(SeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.62 Å. In the second Er3+ site, Er3+ is bonded in a pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.44 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.74 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.75 Å) Se–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Se4+ 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: 1205600
• Report Number(s): mp-31352
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-O-Se
Er2(SeO3)3
crystal structure