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Title: Materials Data on NiPO4 by Materials Project

Abstract

NiPO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the second Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.85 Å) Ni–O bond length. In the third Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the fourth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the fifth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the sixth Ni3+ site,more » Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the seventh Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the eighth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.83–1.85 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-705637
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; NiPO4; Ni-O-P
OSTI Identifier:
1286031
DOI:
10.17188/1286031

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NiPO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286031.
Persson, Kristin, & Project, Materials. Materials Data on NiPO4 by Materials Project. United States. doi:10.17188/1286031.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NiPO4 by Materials Project". United States. doi:10.17188/1286031. https://www.osti.gov/servlets/purl/1286031. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1286031,
title = {Materials Data on NiPO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NiPO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the second Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.85 Å) Ni–O bond length. In the third Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the fourth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the fifth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the sixth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the seventh Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the eighth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.83–1.85 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom.},
doi = {10.17188/1286031},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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