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Title: Materials Data on Na5Mn2P2(CO7)2 by Materials Project

Abstract

Na5Mn2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first 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 2.28–2.50 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.27–2.83 Å. In the third 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 2.28–2.86 Å. In the fourth 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 2.29–2.98 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–Omore » bond distances ranging from 2.34–2.75 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.24 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.12–2.38 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.34 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded to two Na1+, one Mn+2.50+, and one P5+ atom to form distorted ONa2MnP tetrahedra that share corners with two equivalent ONa3MnC trigonal bipyramids and a cornercorner with one ONa2MnC trigonal pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded to three Na1+, one Mn+2.50+, and one C4+ atom to form distorted corner-sharing ONa3MnC trigonal bipyramids. In the tenth O2- site, O2- is bonded to two Na1+, one Mn+2.50+, and one C4+ atom to form distorted corner-sharing ONa2MnC trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+2.50+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-769529
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; Na5Mn2P2(CO7)2; C-Mn-Na-O-P
OSTI Identifier:
1298851
DOI:
10.17188/1298851

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na5Mn2P2(CO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298851.
Persson, Kristin, & Project, Materials. Materials Data on Na5Mn2P2(CO7)2 by Materials Project. United States. doi:10.17188/1298851.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na5Mn2P2(CO7)2 by Materials Project". United States. doi:10.17188/1298851. https://www.osti.gov/servlets/purl/1298851. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1298851,
title = {Materials Data on Na5Mn2P2(CO7)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na5Mn2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first 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 2.28–2.50 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.27–2.83 Å. In the third 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 2.28–2.86 Å. In the fourth 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 2.29–2.98 Å. In the fifth 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 2.34–2.75 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.24 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.12–2.38 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.34 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded to two Na1+, one Mn+2.50+, and one P5+ atom to form distorted ONa2MnP tetrahedra that share corners with two equivalent ONa3MnC trigonal bipyramids and a cornercorner with one ONa2MnC trigonal pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded to three Na1+, one Mn+2.50+, and one C4+ atom to form distorted corner-sharing ONa3MnC trigonal bipyramids. In the tenth O2- site, O2- is bonded to two Na1+, one Mn+2.50+, and one C4+ atom to form distorted corner-sharing ONa2MnC trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+2.50+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom.},
doi = {10.17188/1298851},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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