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Title: Materials Data on YbP3(HO)6 by Materials Project

Abstract

Yb(H2PO2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Yb(H2PO2)3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PH2O2 tetrahedra. There are two shorter (2.31 Å) and four longer (2.32 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PH2O2 tetrahedra. There are four shorter (2.30 Å) and two longer (2.33 Å) Yb–O bond lengths. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 32°. Both P–H bond lengths are 1.43 Å. Both P–O bond lengths are 1.52 Å. In the second P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is onemore » shorter (1.42 Å) and one longer (1.43 Å) P–H bond length. Both P–O bond lengths are 1.52 Å. In the third P+2.33+ site, P+2.33+ is bonded to two equivalent H+0.33+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two YbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. Both P–H bond lengths are 1.43 Å. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. There are five inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fourth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one P+2.33+ atom.« less

Publication Date:
Other Number(s):
mp-1198634
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; YbP3(HO)6; H-O-P-Yb
OSTI Identifier:
1667217
DOI:
https://doi.org/10.17188/1667217

Citation Formats

The Materials Project. Materials Data on YbP3(HO)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667217.
The Materials Project. Materials Data on YbP3(HO)6 by Materials Project. United States. doi:https://doi.org/10.17188/1667217
The Materials Project. 2020. "Materials Data on YbP3(HO)6 by Materials Project". United States. doi:https://doi.org/10.17188/1667217. https://www.osti.gov/servlets/purl/1667217. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1667217,
title = {Materials Data on YbP3(HO)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Yb(H2PO2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Yb(H2PO2)3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PH2O2 tetrahedra. There are two shorter (2.31 Å) and four longer (2.32 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PH2O2 tetrahedra. There are four shorter (2.30 Å) and two longer (2.33 Å) Yb–O bond lengths. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 32°. Both P–H bond lengths are 1.43 Å. Both P–O bond lengths are 1.52 Å. In the second P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is one shorter (1.42 Å) and one longer (1.43 Å) P–H bond length. Both P–O bond lengths are 1.52 Å. In the third P+2.33+ site, P+2.33+ is bonded to two equivalent H+0.33+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two YbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. Both P–H bond lengths are 1.43 Å. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. There are five inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fourth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one P+2.33+ atom.},
doi = {10.17188/1667217},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}