U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TlP(HO2)2 by Materials Project
Abstract
TlH2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.88–3.20 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the third O2-more »
- Publication Date:
- Other Number(s):
- mp-690711
- 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; H-O-P-Tl; TlP(HO2)2; crystal structure
- OSTI Identifier:
- 1284566
- DOI:
- https://doi.org/10.17188/1284566
Citation Formats
Materials Data on TlP(HO2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284566.
Materials Data on TlP(HO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1284566
2020.
"Materials Data on TlP(HO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1284566. https://www.osti.gov/servlets/purl/1284566. Pub date:Mon Jul 20 04:00:00 UTC 2020
@article{osti_1284566,
title = {Materials Data on TlP(HO2)2 by Materials Project},
abstractNote = {TlH2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.88–3.20 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom.},
doi = {10.17188/1284566},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}