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Title: Materials Data on CsNd(PO3)4 by Materials Project

Abstract

CsNdP4O12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.56 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.54 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.52 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.52 Å. There are twelve inequivalent P5+ sites. In themore » first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.64 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1226879
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsNd(PO3)4; Cs-Nd-O-P
OSTI Identifier:
1700456
DOI:
https://doi.org/10.17188/1700456

Citation Formats

The Materials Project. Materials Data on CsNd(PO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1700456.
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The Materials Project. Materials Data on CsNd(PO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1700456
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The Materials Project. 2020. "Materials Data on CsNd(PO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1700456. https://www.osti.gov/servlets/purl/1700456. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1700456,
title = {Materials Data on CsNd(PO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsNdP4O12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.56 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.54 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.52 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.52 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.64 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one P5+ atom.},
doi = {10.17188/1700456},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1700456
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