U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MnAg4P6(HO3)6 by Materials Project
Abstract
MnAg4P6(HO9)2(H2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules and one MnAg4P6(HO9)2 framework. In the MnAg4P6(HO9)2 framework, Mn2+ is bonded in a square co-planar geometry to two equivalent H and two equivalent O2- atoms. Both Mn–H bond lengths are 1.68 Å. Both Mn–O bond lengths are 2.06 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.21–2.53 Å. In the second Ag1+ site, Ag1+ is bonded to five O2- atoms to form AgO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one AgO5 trigonal bipyramid. There are a spread of Ag–O bond distances ranging from 2.25–2.52 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 PO4 tetrahedra and corners with three equivalent AgO5 trigonal bipyramids. There is two shorter (1.51 Å) and two longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1212305
- 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; MnAg4P6(HO3)6; Ag-H-Mn-O-P
- OSTI Identifier:
- 1677402
- DOI:
- https://doi.org/10.17188/1677402
Citation Formats
The Materials Project. Materials Data on MnAg4P6(HO3)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1677402.
The Materials Project. Materials Data on MnAg4P6(HO3)6 by Materials Project. United States. doi:https://doi.org/10.17188/1677402
The Materials Project. 2020.
"Materials Data on MnAg4P6(HO3)6 by Materials Project". United States. doi:https://doi.org/10.17188/1677402. https://www.osti.gov/servlets/purl/1677402. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1677402,
title = {Materials Data on MnAg4P6(HO3)6 by Materials Project},
author = {The Materials Project},
abstractNote = {MnAg4P6(HO9)2(H2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules and one MnAg4P6(HO9)2 framework. In the MnAg4P6(HO9)2 framework, Mn2+ is bonded in a square co-planar geometry to two equivalent H and two equivalent O2- atoms. Both Mn–H bond lengths are 1.68 Å. Both Mn–O bond lengths are 2.06 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.21–2.53 Å. In the second Ag1+ site, Ag1+ is bonded to five O2- atoms to form AgO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one AgO5 trigonal bipyramid. There are a spread of Ag–O bond distances ranging from 2.25–2.52 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 PO4 tetrahedra and corners with three equivalent AgO5 trigonal bipyramids. There is two shorter (1.51 Å) and two longer (1.63 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 two PO4 tetrahedra and a cornercorner with one AgO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one AgO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. H is bonded in a single-bond geometry to one Mn2+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ 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 bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.},
doi = {10.17188/1677402},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}