U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaP3H16(NO4)3 by Materials Project
Abstract
CaP3H2O11(NH4)2NH6O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four 51847-23-5 molecules; eight ammonium molecules; and two CaP3H2O11 sheets oriented in the (0, 1, 0) direction. In each CaP3H2O11 sheet, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. There are three 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 CaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and a cornercorner withmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-849799
- 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; CaP3H16(NO4)3; Ca-H-N-O-P
- OSTI Identifier:
- 1308415
- DOI:
- https://doi.org/10.17188/1308415
Citation Formats
The Materials Project. Materials Data on CaP3H16(NO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1308415.
The Materials Project. Materials Data on CaP3H16(NO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1308415
The Materials Project. 2020.
"Materials Data on CaP3H16(NO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1308415. https://www.osti.gov/servlets/purl/1308415. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1308415,
title = {Materials Data on CaP3H16(NO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaP3H2O11(NH4)2NH6O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four 51847-23-5 molecules; eight ammonium molecules; and two CaP3H2O11 sheets oriented in the (0, 1, 0) direction. In each CaP3H2O11 sheet, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. There are three 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 CaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of P–O bond distances ranging from 1.53–1.66 Å. 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 1.00 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.},
doi = {10.17188/1308415},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}