U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NdP2(HO2)3 by Materials Project
Abstract
NdP2(HO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.62 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.33- and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.33- and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are three inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one P5+ atom. In the third H+0.33- site, H+0.33- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1220628
- 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; NdP2(HO2)3; H-Nd-O-P
- OSTI Identifier:
- 1715137
- DOI:
- https://doi.org/10.17188/1715137
Citation Formats
The Materials Project. Materials Data on NdP2(HO2)3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1715137.
The Materials Project. Materials Data on NdP2(HO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1715137
The Materials Project. 2019.
"Materials Data on NdP2(HO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1715137. https://www.osti.gov/servlets/purl/1715137. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1715137,
title = {Materials Data on NdP2(HO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NdP2(HO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.62 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.33- and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.33- and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are three inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one P5+ atom. In the third H+0.33- site, H+0.33- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one P5+, and one H+0.33- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one P5+, and one H+0.33- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one P5+ atom.},
doi = {10.17188/1715137},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}