U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KPHO3 by Materials Project
Abstract
KPHO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.86 Å. There are a spread of K–O bond distances ranging from 2.71–3.38 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.84 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.78 Å) and one longer (2.85 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.67–3.28 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.79 Å) and one longer (2.83 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.64–3.42 Å. There are four inequivalent P4+ sites. In the first P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are amore »
- Publication Date:
- Other Number(s):
- mp-1211912
- 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-K-O-P; KPHO3; crystal structure
- OSTI Identifier:
- 1700356
- DOI:
- https://doi.org/10.17188/1700356
Citation Formats
Materials Data on KPHO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1700356.
Materials Data on KPHO3 by Materials Project. United States. doi:https://doi.org/10.17188/1700356
2020.
"Materials Data on KPHO3 by Materials Project". United States. doi:https://doi.org/10.17188/1700356. https://www.osti.gov/servlets/purl/1700356. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1700356,
title = {Materials Data on KPHO3 by Materials Project},
abstractNote = {KPHO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.86 Å. There are a spread of K–O bond distances ranging from 2.71–3.38 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.84 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.78 Å) and one longer (2.85 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.67–3.28 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.79 Å) and one longer (2.83 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.64–3.42 Å. There are four inequivalent P4+ sites. In the first P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the second P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fourth P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. In the third H1+ site, H1+ is bonded in a 3-coordinate geometry to two K1+ and one H1+ atom. The H–H bond length is 0.76 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one P4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P4+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two P4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P4+ atoms.},
doi = {10.17188/1700356},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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