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Title: Materials Data on Na2Sc2P4H12C4O13 by Materials Project

Abstract

Na2Sc2C4P4H12O13 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.93 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PCO3 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.15 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.81 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+3.50- site, C+3.50- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C+3.50- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bondmore » length. In the second P5+ site, P5+ is bonded to one C+3.50- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Sc3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Na1+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-709352
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; Na2Sc2P4H12C4O13; C-H-Na-O-P-Sc
OSTI Identifier:
1286579
DOI:
10.17188/1286579

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2Sc2P4H12C4O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286579.
Persson, Kristin, & Project, Materials. Materials Data on Na2Sc2P4H12C4O13 by Materials Project. United States. doi:10.17188/1286579.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2Sc2P4H12C4O13 by Materials Project". United States. doi:10.17188/1286579. https://www.osti.gov/servlets/purl/1286579. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286579,
title = {Materials Data on Na2Sc2P4H12C4O13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2Sc2C4P4H12O13 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.93 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PCO3 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.15 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.81 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+3.50- site, C+3.50- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C+3.50- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one C+3.50- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Sc3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Na1+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom.},
doi = {10.17188/1286579},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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