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Title: Materials Data on K4TmP8(N4O17)2 by Materials Project

Abstract

K4Tm(PO4)8(N2)3(NO)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of twenty-four ammonia molecules, eight nitroxyl molecules, and one K4Tm(PO4)8 framework. In the K4Tm(PO4)8 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.72 Å) and two longer (2.98 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.39 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.30 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.27–2.51 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.51 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a bent 120 degrees geometry to twomore » O2- atoms. There is one shorter (1.51 Å) and one longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.53 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.23 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Tm3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Tm3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Tm3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one O2- atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and one O2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196851
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; K4TmP8(N4O17)2; K-N-O-P-Tm
OSTI Identifier:
1685261
DOI:
https://doi.org/10.17188/1685261

Citation Formats

The Materials Project. Materials Data on K4TmP8(N4O17)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685261.
The Materials Project. Materials Data on K4TmP8(N4O17)2 by Materials Project. United States. doi:https://doi.org/10.17188/1685261
The Materials Project. 2020. "Materials Data on K4TmP8(N4O17)2 by Materials Project". United States. doi:https://doi.org/10.17188/1685261. https://www.osti.gov/servlets/purl/1685261. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1685261,
title = {Materials Data on K4TmP8(N4O17)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K4Tm(PO4)8(N2)3(NO)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of twenty-four ammonia molecules, eight nitroxyl molecules, and one K4Tm(PO4)8 framework. In the K4Tm(PO4)8 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.72 Å) and two longer (2.98 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.39 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.30 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.27–2.51 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.51 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.53 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.23 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Tm3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Tm3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Tm3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one O2- atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and one O2- atom.},
doi = {10.17188/1685261},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}