U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nd2Ti2S2O5 by Materials Project
Abstract
Nd2Ti2S2O5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent O2- atoms. There are four shorter (2.88 Å) and one longer (3.06 Å) Nd–S bond lengths. All Nd–O bond lengths are 2.52 Å. Ti4+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.95 Å. There is one shorter (1.81 Å) and four longer (1.98 Å) Ti–O bond length. S2- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Ti4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.
- Publication Date:
- Other Number(s):
- mp-552028
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Nd-O-S-Ti; Nd2Ti2S2O5; crystal structure
- OSTI Identifier:
- 1267553
- DOI:
- https://doi.org/10.17188/1267553
Citation Formats
Materials Data on Nd2Ti2S2O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267553.
Materials Data on Nd2Ti2S2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1267553
2020.
"Materials Data on Nd2Ti2S2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1267553. https://www.osti.gov/servlets/purl/1267553. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1267553,
title = {Materials Data on Nd2Ti2S2O5 by Materials Project},
abstractNote = {Nd2Ti2S2O5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent O2- atoms. There are four shorter (2.88 Å) and one longer (3.06 Å) Nd–S bond lengths. All Nd–O bond lengths are 2.52 Å. Ti4+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.95 Å. There is one shorter (1.81 Å) and four longer (1.98 Å) Ti–O bond length. S2- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Ti4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.},
doi = {10.17188/1267553},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}