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Title: Materials Data on Na2CoP2O7 by Materials Project

Abstract

Na2CoP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted bent 150 degrees geometry to one P5+ and two O2- atoms. The Na–P bond length is 2.15 Å. There is one shorter (1.54 Å) and one longer (1.68 Å) Na–O bond length. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.92–2.64 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.56–2.42 Å. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.91–2.34 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–2.92 Å. In the sixth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.58–2.29more » Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.96–2.73 Å. In the eighth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.76 Å) Na–O bond length. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.61–1.98 Å. In the second Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.59–1.97 Å. In the third Co2+ site, Co2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.17–2.67 Å. In the fourth Co2+ site, Co2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Co–O bond distances ranging from 2.17–2.75 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.40–1.85 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.42–2.15 Å. In the third P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.42–2.07 Å. In the fourth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.38–1.65 Å. In the fifth P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.09–1.94 Å. In the sixth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.45–2.06 Å. In the seventh P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.37–1.64 Å. In the eighth 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 1.11–2.15 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Na1+, one Co2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two Co2+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Co2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Co2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Co2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Co2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to two Co2+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Co2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+ and one P5+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1328091
Report Number(s):
mp-1011834
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Na2CoP2O7; Co-Na-O-P

Citation Formats

Persson, Kristin. Materials Data on Na2CoP2O7 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1328091.
Persson, Kristin. Materials Data on Na2CoP2O7 by Materials Project. United States. doi:10.17188/1328091.
Persson, Kristin. Wed . "Materials Data on Na2CoP2O7 by Materials Project". United States. doi:10.17188/1328091. https://www.osti.gov/servlets/purl/1328091.
@article{osti_1328091,
title = {Materials Data on Na2CoP2O7 by Materials Project},
author = {Persson, Kristin},
abstractNote = {Na2CoP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted bent 150 degrees geometry to one P5+ and two O2- atoms. The Na–P bond length is 2.15 Å. There is one shorter (1.54 Å) and one longer (1.68 Å) Na–O bond length. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.92–2.64 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.56–2.42 Å. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.91–2.34 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–2.92 Å. In the sixth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.58–2.29 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.96–2.73 Å. In the eighth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.76 Å) Na–O bond length. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.61–1.98 Å. In the second Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.59–1.97 Å. In the third Co2+ site, Co2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.17–2.67 Å. In the fourth Co2+ site, Co2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Co–O bond distances ranging from 2.17–2.75 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.40–1.85 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.42–2.15 Å. In the third P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.42–2.07 Å. In the fourth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.38–1.65 Å. In the fifth P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.09–1.94 Å. In the sixth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.45–2.06 Å. In the seventh P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.37–1.64 Å. In the eighth 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 1.11–2.15 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Na1+, one Co2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two Co2+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Co2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Co2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Co2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Co2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to two Co2+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Co2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+ and one P5+ atom.},
doi = {10.17188/1328091},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {10}
}

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