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Title: Materials Data on SrFeBP2(HO5)2 by Materials Project

Abstract

(SrFeBP2HO8)2H2O2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules; two water molecules; and one SrFeBP2HO8 sheet oriented in the (1, 0, 0) direction. In the SrFeBP2HO8 sheet, Sr2+ is bonded in a 1-coordinate geometry to one O2- atom. The Sr–O bond length is 2.16 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.55 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.80 Å) Fe–O bond length. B3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.13–2.07 Å. In the second P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 0.99–1.99 Å. H1+more » is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 0.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1202358
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; SrFeBP2(HO5)2; B-Fe-H-O-P-Sr
OSTI Identifier:
1744005
DOI:
https://doi.org/10.17188/1744005

Citation Formats

The Materials Project. Materials Data on SrFeBP2(HO5)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1744005.
The Materials Project. Materials Data on SrFeBP2(HO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1744005
The Materials Project. 2019. "Materials Data on SrFeBP2(HO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1744005. https://www.osti.gov/servlets/purl/1744005. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1744005,
title = {Materials Data on SrFeBP2(HO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(SrFeBP2HO8)2H2O2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules; two water molecules; and one SrFeBP2HO8 sheet oriented in the (1, 0, 0) direction. In the SrFeBP2HO8 sheet, Sr2+ is bonded in a 1-coordinate geometry to one O2- atom. The Sr–O bond length is 2.16 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.55 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.80 Å) Fe–O bond length. B3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.13–2.07 Å. In the second P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 0.99–1.99 Å. H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 0.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom.},
doi = {10.17188/1744005},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}