U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2CaP2O7 by Materials Project
Abstract
K2CaP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.14 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.14 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.42 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–46°. There is three shorter (1.53 Å) and one longer (1.66 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles rangemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-555914
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; K2CaP2O7; Ca-K-O-P
- OSTI Identifier:
- 1269057
- DOI:
- https://doi.org/10.17188/1269057
Citation Formats
The Materials Project. Materials Data on K2CaP2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269057.
The Materials Project. Materials Data on K2CaP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1269057
The Materials Project. 2020.
"Materials Data on K2CaP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1269057. https://www.osti.gov/servlets/purl/1269057. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269057,
title = {Materials Data on K2CaP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {K2CaP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.14 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.14 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.42 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–46°. There is three shorter (1.53 Å) and one longer (1.66 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–41°. There is three shorter (1.53 Å) and one longer (1.66 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ca2+, and one P5+ atom.},
doi = {10.17188/1269057},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}