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Title: Materials Data on NaLi5Fe2P2(CO7)2 by Materials Project

Abstract

NaLi5Fe2P2(CO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.45 Å. In the second 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 2.33–2.82 Å. There are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.70 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.77 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.78 Å. In the fifth Li1+ site, Li1+ is bondedmore » in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.69 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.69 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.62 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.62 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.59 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.55 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.09–2.52 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.43 Å. In the third Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.36 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.22 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 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. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth 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 four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. 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 three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, three Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Li1+, one Fe2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Li1+, one Fe2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Fe2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Li1+, one Fe2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form distorted corner-sharing OLi2FeP trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form corner-sharing OLi2FeP tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to one Na1+, one Li1+, one Fe2+, and one P5+ atom to form distorted corner-sharing ONaLiFeP tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form OLi2FeP tetrahedra that share a cornercorner with one OLi2FeP trigonal pyramid and an edgeedge with one OLi3C tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form distorted OLi2FeP tetrahedra that share corners with two OLi2FeP trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the nineteenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form distorted corner-sharing OLi2FeP trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Li1+, one Fe2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Fe2+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Fe2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Li1+, one Fe2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of distorted corner and edge-sharing OLi3C tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1101651
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; NaLi5Fe2P2(CO7)2; C-Fe-Li-Na-O-P
OSTI Identifier:
1722088
DOI:
https://doi.org/10.17188/1722088

Citation Formats

The Materials Project. Materials Data on NaLi5Fe2P2(CO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722088.
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The Materials Project. Materials Data on NaLi5Fe2P2(CO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1722088
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The Materials Project. 2020. "Materials Data on NaLi5Fe2P2(CO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1722088. https://www.osti.gov/servlets/purl/1722088. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1722088,
title = {Materials Data on NaLi5Fe2P2(CO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaLi5Fe2P2(CO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.45 Å. In the second 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 2.33–2.82 Å. There are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.70 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.77 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.78 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.69 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.69 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.62 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.62 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.59 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.55 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.09–2.52 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.43 Å. In the third Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.36 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.22 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 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. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth 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 four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. 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 three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, three Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Li1+, one Fe2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Li1+, one Fe2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Fe2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Li1+, one Fe2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form distorted corner-sharing OLi2FeP trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form corner-sharing OLi2FeP tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to one Na1+, one Li1+, one Fe2+, and one P5+ atom to form distorted corner-sharing ONaLiFeP tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form OLi2FeP tetrahedra that share a cornercorner with one OLi2FeP trigonal pyramid and an edgeedge with one OLi3C tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form distorted OLi2FeP tetrahedra that share corners with two OLi2FeP trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the nineteenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form distorted corner-sharing OLi2FeP trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Li1+, one Fe2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Fe2+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Fe2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Li1+, one Fe2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of distorted corner and edge-sharing OLi3C tetrahedra.},
doi = {10.17188/1722088},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1722088
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