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Title: Materials Data on NaScP2(HO4)2 by Materials Project

Abstract

NaScP2(HO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.79 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.15 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. Inmore » the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. There is three shorter (1.53 Å) and one longer (1.61 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 three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 32–43°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Sc3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-779682
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; NaScP2(HO4)2; H-Na-O-P-Sc
OSTI Identifier:
1306453
DOI:
https://doi.org/10.17188/1306453

Citation Formats

The Materials Project. Materials Data on NaScP2(HO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306453.
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The Materials Project. Materials Data on NaScP2(HO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1306453
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The Materials Project. 2020. "Materials Data on NaScP2(HO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1306453. https://www.osti.gov/servlets/purl/1306453. Pub date:Sun May 03 00:00:00 EDT 2020
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@article{osti_1306453,
title = {Materials Data on NaScP2(HO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaScP2(HO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.79 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.15 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. There is three shorter (1.53 Å) and one longer (1.61 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 three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 32–43°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Sc3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one P5+ atom.},
doi = {10.17188/1306453},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1306453
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