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Title: Materials Data on Mo2P3O13 by Materials Project

Abstract

Mo2P3O13 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Mo2P3O13 ribbon oriented in the (0, 0, 1) direction. there are four inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded in a distorted bent 150 degrees geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.29–2.23 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.17–2.48 Å. In the third Mo+5.50+ site, Mo+5.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.71 Å. In the fourth Mo+5.50+ site, Mo+5.50+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.37–2.18 Å. There are six inequivalent P5+ sites. In the first 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 1.19–2.22 Å. In the second P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are amore » spread of P–O bond distances ranging from 0.87–2.23 Å. In the third P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.82–2.11 Å. In the fourth P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.11–2.23 Å. In the fifth P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.92–2.08 Å. In the sixth P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.91–2.16 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to two Mo+5.50+, one P5+, and two O2- atoms. There is one shorter (1.64 Å) and one longer (1.90 Å) O–O bond length. In the fourth O2- site, O2- is bonded in a water-like geometry to one Mo+5.50+, one P5+, and two O2- atoms. There is one shorter (1.63 Å) and one longer (2.09 Å) O–O bond length. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+5.50+, one P5+, and two O2- atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Mo+5.50+, one P5+, and two O2- atoms. The O–O bond length is 2.04 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mo+5.50+ and one O2- atom. The O–O bond length is 1.42 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.50+, one P5+, and one O2- atom. The O–O bond length is 1.50 Å. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.50+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.50 Å. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.50+ and one O2- atom. The O–O bond length is 1.46 Å. In the twentieth O2- site, O2- is bonded in a distorted L-shaped geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.50+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo+5.50+ and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one P5+ and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one Mo+5.50+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-540536
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; Mo2P3O13; Mo-O-P
OSTI Identifier:
1264363
DOI:
10.17188/1264363

Citation Formats

The Materials Project. Materials Data on Mo2P3O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1264363.
The Materials Project. Materials Data on Mo2P3O13 by Materials Project. United States. doi:10.17188/1264363.
The Materials Project. 2020. "Materials Data on Mo2P3O13 by Materials Project". United States. doi:10.17188/1264363. https://www.osti.gov/servlets/purl/1264363. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1264363,
title = {Materials Data on Mo2P3O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo2P3O13 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Mo2P3O13 ribbon oriented in the (0, 0, 1) direction. there are four inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded in a distorted bent 150 degrees geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.29–2.23 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.17–2.48 Å. In the third Mo+5.50+ site, Mo+5.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.71 Å. In the fourth Mo+5.50+ site, Mo+5.50+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.37–2.18 Å. There are six inequivalent P5+ sites. In the first 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 1.19–2.22 Å. In the second P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.87–2.23 Å. In the third P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.82–2.11 Å. In the fourth P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.11–2.23 Å. In the fifth P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.92–2.08 Å. In the sixth P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.91–2.16 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to two Mo+5.50+, one P5+, and two O2- atoms. There is one shorter (1.64 Å) and one longer (1.90 Å) O–O bond length. In the fourth O2- site, O2- is bonded in a water-like geometry to one Mo+5.50+, one P5+, and two O2- atoms. There is one shorter (1.63 Å) and one longer (2.09 Å) O–O bond length. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+5.50+, one P5+, and two O2- atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Mo+5.50+, one P5+, and two O2- atoms. The O–O bond length is 2.04 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mo+5.50+ and one O2- atom. The O–O bond length is 1.42 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.50+, one P5+, and one O2- atom. The O–O bond length is 1.50 Å. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.50+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.50 Å. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.50+ and one O2- atom. The O–O bond length is 1.46 Å. In the twentieth O2- site, O2- is bonded in a distorted L-shaped geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.50+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo+5.50+ and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one P5+ and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one Mo+5.50+ and one P5+ atom.},
doi = {10.17188/1264363},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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