Materials Data on KTb(N2O7)2 by Materials Project

doi:10.17188/1691344

Title: Materials Data on KTb(N2O7)2 by Materials Project

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Abstract

KTb(N2O7)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.87–3.08 Å. Tb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.94 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1181143

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; KTb(N2O7)2; K-N-O-Tb

OSTI Identifier:: 1691344

DOI:: https://doi.org/10.17188/1691344

Citation Formats


                    The Materials Project. Materials Data on KTb(N2O7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1691344.

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                    The Materials Project. Materials Data on KTb(N2O7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1691344

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                    The Materials Project. 2020.  
"Materials Data on KTb(N2O7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1691344.  https://www.osti.gov/servlets/purl/1691344. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1691344,

  title        = {Materials Data on KTb(N2O7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KTb(N2O7)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.87–3.08 Å. Tb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.94 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Tb, and one N atom. In the second O site, O is bonded in a distorted T-shaped geometry to one K, one Tb, and one N atom. In the third O site, O is bonded in a single-bond geometry to one K and one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Tb and one N atom. In the fifth O site, O is bonded in a water-like geometry to one Tb and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Tb and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Tb and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one K and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Tb and one O atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to one K, one Tb, and one N atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two equivalent K and one N atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one K, one Tb, and one N atom. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Tb and one N atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one K and one N atom.},

  doi          = {10.17188/1691344},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1691344

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