U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2FeP3H4O13 by Materials Project
Abstract
Ca2FeP3H4O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.99 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 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 two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1214292
- 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; Ca2FeP3H4O13; Ca-Fe-H-O-P
- OSTI Identifier:
- 1674501
- DOI:
- https://doi.org/10.17188/1674501
Citation Formats
The Materials Project. Materials Data on Ca2FeP3H4O13 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1674501.
The Materials Project. Materials Data on Ca2FeP3H4O13 by Materials Project. United States. doi:https://doi.org/10.17188/1674501
The Materials Project. 2019.
"Materials Data on Ca2FeP3H4O13 by Materials Project". United States. doi:https://doi.org/10.17188/1674501. https://www.osti.gov/servlets/purl/1674501. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1674501,
title = {Materials Data on Ca2FeP3H4O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2FeP3H4O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.99 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 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 two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one P5+ atom.},
doi = {10.17188/1674501},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}