Refinement of the lithium distribution in Li2Ti3O7 using high-resolution powder neutron diffraction

I. Abrahams; P. G. Bruce; W. I F David; A. R. West

Refinement of the lithium distribution in Li₂Ti₃O₇ using high-resolution powder neutron diffraction

I. Abrahams, P. G. Bruce, W. I F David, A. R. West

School of Engineering & Physical Sciences

Research output: Contribution to journal › Article › peer-review

40 Citations (Scopus)

Abstract

The crystal structure of lithium titanate (Li₂Ti₃O₇) has been refined from high-resolution time-of-flight powder neutron diffraction data using a modified Rietveld method; this has permitted a more precise determination of the lithium ion distribution than previous X-ray work. The structure is ramsdellite-like. Some of the lithium and all of the titanium atoms are disordered over the octahedral sites of the framework. The remaining lithiums partially occupy distorted tetrahedral sites in the open channels. The structure was solved in the orthorhombic space groupPnma, and has eight oxygen atoms per unit cell giving a unit cell formula Li_2.29Ti_3.43O₈ withZ = 1 andD_c = 3.64g cm^-3. The refined cell parameters area = 9.5423(1), b = 2.9438(1), andc = 5.0136(1)ÅwithR_wp = 8.06%, R_ex = 6.40%, for 41 basic variables. © 1989 Academic Press, Inc. All rights reserved.

Original language	English
Pages (from-to)	170-177
Number of pages	8
Journal	Journal of Solid State Chemistry
Volume	78
Issue number	1
Publication status	Published - Jan 1989

Cite this

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title = "Refinement of the lithium distribution in Li2Ti3O7 using high-resolution powder neutron diffraction",

abstract = "The crystal structure of lithium titanate (Li2Ti3O7) has been refined from high-resolution time-of-flight powder neutron diffraction data using a modified Rietveld method; this has permitted a more precise determination of the lithium ion distribution than previous X-ray work. The structure is ramsdellite-like. Some of the lithium and all of the titanium atoms are disordered over the octahedral sites of the framework. The remaining lithiums partially occupy distorted tetrahedral sites in the open channels. The structure was solved in the orthorhombic space groupPnma, and has eight oxygen atoms per unit cell giving a unit cell formula Li2.29Ti3.43O8 withZ = 1 andDc = 3.64g cm-3. The refined cell parameters area = 9.5423(1), b = 2.9438(1), andc = 5.0136(1){\AA}withRwp = 8.06%, Rex = 6.40%, for 41 basic variables. {\textcopyright} 1989 Academic Press, Inc. All rights reserved.",

author = "I. Abrahams and Bruce, {P. G.} and David, {W. I F} and West, {A. R.}",

year = "1989",

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T1 - Refinement of the lithium distribution in Li2Ti3O7 using high-resolution powder neutron diffraction

AU - Abrahams, I.

AU - Bruce, P. G.

AU - David, W. I F

AU - West, A. R.

PY - 1989/1

Y1 - 1989/1

N2 - The crystal structure of lithium titanate (Li2Ti3O7) has been refined from high-resolution time-of-flight powder neutron diffraction data using a modified Rietveld method; this has permitted a more precise determination of the lithium ion distribution than previous X-ray work. The structure is ramsdellite-like. Some of the lithium and all of the titanium atoms are disordered over the octahedral sites of the framework. The remaining lithiums partially occupy distorted tetrahedral sites in the open channels. The structure was solved in the orthorhombic space groupPnma, and has eight oxygen atoms per unit cell giving a unit cell formula Li2.29Ti3.43O8 withZ = 1 andDc = 3.64g cm-3. The refined cell parameters area = 9.5423(1), b = 2.9438(1), andc = 5.0136(1)ÅwithRwp = 8.06%, Rex = 6.40%, for 41 basic variables. © 1989 Academic Press, Inc. All rights reserved.

AB - The crystal structure of lithium titanate (Li2Ti3O7) has been refined from high-resolution time-of-flight powder neutron diffraction data using a modified Rietveld method; this has permitted a more precise determination of the lithium ion distribution than previous X-ray work. The structure is ramsdellite-like. Some of the lithium and all of the titanium atoms are disordered over the octahedral sites of the framework. The remaining lithiums partially occupy distorted tetrahedral sites in the open channels. The structure was solved in the orthorhombic space groupPnma, and has eight oxygen atoms per unit cell giving a unit cell formula Li2.29Ti3.43O8 withZ = 1 andDc = 3.64g cm-3. The refined cell parameters area = 9.5423(1), b = 2.9438(1), andc = 5.0136(1)ÅwithRwp = 8.06%, Rex = 6.40%, for 41 basic variables. © 1989 Academic Press, Inc. All rights reserved.

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M3 - Article

SN - 0022-4596

VL - 78

SP - 170

EP - 177

JO - Journal of Solid State Chemistry

JF - Journal of Solid State Chemistry

IS - 1

ER -

Refinement of the lithium distribution in Li₂Ti₃O₇ using high-resolution powder neutron diffraction

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