U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KInP2S7 by Materials Project
Abstract
KInP2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.43–3.81 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent PS4 tetrahedra and edges with two equivalent PS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.64–2.71 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one InS6 octahedra, a cornercorner with one PS4 tetrahedra, and an edgeedge with one InS6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of P–S bond distances ranging from 2.02–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one In3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the fourth S2- site,more »
- Publication Date:
- Other Number(s):
- mp-22583
- 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; In-K-P-S; KInP2S7; crystal structure
- OSTI Identifier:
- 1198803
- DOI:
- https://doi.org/10.17188/1198803
Citation Formats
Materials Data on KInP2S7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1198803.
Materials Data on KInP2S7 by Materials Project. United States. doi:https://doi.org/10.17188/1198803
2020.
"Materials Data on KInP2S7 by Materials Project". United States. doi:https://doi.org/10.17188/1198803. https://www.osti.gov/servlets/purl/1198803. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1198803,
title = {Materials Data on KInP2S7 by Materials Project},
abstractNote = {KInP2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.43–3.81 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent PS4 tetrahedra and edges with two equivalent PS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.64–2.71 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one InS6 octahedra, a cornercorner with one PS4 tetrahedra, and an edgeedge with one InS6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of P–S bond distances ranging from 2.02–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one In3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom.},
doi = {10.17188/1198803},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}