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Title: Materials Data on SeO2 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1271708· OSTI ID:1271708

SeO2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is one-dimensional and consists of two SeO2 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.64 Å) and two longer (1.84 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.65 Å) and two longer (1.84 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom.

Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Organization:
MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231; EDCBEE
OSTI ID:
1271708
Report Number(s):
mp-560882
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English

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