U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg3P2(HO)16 by Materials Project
Abstract
Mg3P2(HO)16 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Mg3P2(HO)16 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are two shorter (2.06 Å) and four longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are four 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length ismore »
- Publication Date:
- Other Number(s):
- mp-24638
- 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-Mg-O-P; Mg3P2(HO)16; crystal structure
- OSTI Identifier:
- 1200172
- DOI:
- https://doi.org/10.17188/1200172
Citation Formats
Materials Data on Mg3P2(HO)16 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1200172.
Materials Data on Mg3P2(HO)16 by Materials Project. United States. doi:https://doi.org/10.17188/1200172
2020.
"Materials Data on Mg3P2(HO)16 by Materials Project". United States. doi:https://doi.org/10.17188/1200172. https://www.osti.gov/servlets/purl/1200172. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1200172,
title = {Materials Data on Mg3P2(HO)16 by Materials Project},
abstractNote = {Mg3P2(HO)16 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Mg3P2(HO)16 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are two shorter (2.06 Å) and four longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are four 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 0.98 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one P5+, and two equivalent H1+ atoms.},
doi = {10.17188/1200172},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}