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Title: Materials Data on Na6Fe2P4HO17 by Materials Project

Abstract

Na6Fe2P4HO17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.81 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.81 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.99 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.37–3.00 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. In the seventh Na site, Na is bonded to six O atoms to formmore » distorted NaO6 octahedra that share corners with six PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.56 Å. In the eighth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Na–O bond distances ranging from 2.35–2.48 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.50 Å. In the tenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.91 Å. In the eleventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.93 Å. In the twelfth Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.36 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with five PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Fe–O bond distances ranging from 1.99–2.17 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.99–2.17 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.19 Å) and one longer (1.22 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.20 Å) and one longer (1.22 Å) H–O bond length. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Na, one Fe, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, one Fe, and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to four Na and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to four Na and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Na, one P, and one H atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na, one P, and one H atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one P atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Na, one Fe, and one P atom. In the eleventh O site, O is bonded to three Na and one P atom to form distorted corner-sharing ONa3P tetrahedra. In the twelfth O site, O is bonded to three Na and one P atom to form distorted corner-sharing ONa3P tetrahedra. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Na, one Fe, and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Na, one Fe, and one P atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to four Na and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to four Na and one P atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to two Na, one P, and one H atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two Na, one P, and one H atom. In the twenty-first O site, O is bonded in a 5-coordinate geometry to three Na, one Fe, and one P atom. In the twenty-second O site, O is bonded in a 5-coordinate geometry to three Na, one Fe, and one P atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Na and two Fe atoms. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Fe atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Na, one Fe, and one P atom. In the thirty-first O site, O is bonded in a 5-coordinate geometry to four Na and one P atom. In the thirty-second O site, O is bonded in a 5-coordinate geometry to four Na and one P atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three Na, one Fe, and one P atom. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to three Na, one Fe, and one P atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1220899
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; Na6Fe2P4HO17; Fe-H-Na-O-P
OSTI Identifier:
1753221
DOI:
https://doi.org/10.17188/1753221

Citation Formats

The Materials Project. Materials Data on Na6Fe2P4HO17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753221.
The Materials Project. Materials Data on Na6Fe2P4HO17 by Materials Project. United States. doi:https://doi.org/10.17188/1753221
The Materials Project. 2020. "Materials Data on Na6Fe2P4HO17 by Materials Project". United States. doi:https://doi.org/10.17188/1753221. https://www.osti.gov/servlets/purl/1753221. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1753221,
title = {Materials Data on Na6Fe2P4HO17 by Materials Project},
author = {The Materials Project},
abstractNote = {Na6Fe2P4HO17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.81 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.81 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.99 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.37–3.00 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. In the seventh Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.56 Å. In the eighth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Na–O bond distances ranging from 2.35–2.48 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.50 Å. In the tenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.91 Å. In the eleventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.93 Å. In the twelfth Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.36 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with five PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Fe–O bond distances ranging from 1.99–2.17 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.99–2.17 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.19 Å) and one longer (1.22 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.20 Å) and one longer (1.22 Å) H–O bond length. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Na, one Fe, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, one Fe, and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to four Na and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to four Na and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Na, one P, and one H atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na, one P, and one H atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one P atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Na, one Fe, and one P atom. In the eleventh O site, O is bonded to three Na and one P atom to form distorted corner-sharing ONa3P tetrahedra. In the twelfth O site, O is bonded to three Na and one P atom to form distorted corner-sharing ONa3P tetrahedra. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Na, one Fe, and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Na, one Fe, and one P atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to four Na and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to four Na and one P atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to two Na, one P, and one H atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two Na, one P, and one H atom. In the twenty-first O site, O is bonded in a 5-coordinate geometry to three Na, one Fe, and one P atom. In the twenty-second O site, O is bonded in a 5-coordinate geometry to three Na, one Fe, and one P atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Na and two Fe atoms. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Fe atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Na, one Fe, and one P atom. In the thirty-first O site, O is bonded in a 5-coordinate geometry to four Na and one P atom. In the thirty-second O site, O is bonded in a 5-coordinate geometry to four Na and one P atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three Na, one Fe, and one P atom. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to three Na, one Fe, and one P atom.},
doi = {10.17188/1753221},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}