Lithio-tantite, ideally LiTa3O8

Luiz A D Menezes Filho, Hexiong Yang, Robert T Downs, Mário L S C Chaves, Aba C. Persiano

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Abstract

Lithio-tantite (lithium tritantalum octa-oxide) and lithio-wodg-inite are natural dimorphs of LiTa3O8, corresponding to the laboratory-synthesized L-LiTa3O8 (low-temperature form) and M-LiTa3O8 (inter-mediate-temperature form) phases, respectively. Based on single-crystal X-ray diffraction data, this study presents the first structure determination of lithio-tantite from a new locality, the Murundu mine, Jenipapo District, Itinga, Minas Gerais, Brazil. Lithio-tantite is isotypic with LiNb3O8 and its structure is composed of a slightly distorted hexa-gonal close-packed array of O atoms stacked in the [-101] direction, with the metal atoms occupying half of the octa-hedral sites. There are four symmetrically non-equivalent cation sites, with three of them occupied mainly by (Ta5+ + Nb5+) and one by Li+. The four distinct octa-hedra share edges, forming two types of zigzag chains (A and B) extending along the b axis. The A chains are built exclusively of (Ta,Nb)O6 octa-hedra (M1 and M2), whereas the B chains consist of alternating (Ta,Nb)O6 and LiO6 octa-hedra (M3 and M4, respectively). The average M1 - O, M2 - O, M3 - O and M4 - O bond lengths are 2.011, 2.004, 1.984, and 2.188 Å, respectively. Among the four octa-hedra, M3 is the least distorted and M4 the most. The refined Ta contents at the M1, M2 and M3 sites are 0.641 (2), 0.665 (2), and 0.874 (2), respectively, indicating a strong preference of Ta5+ for M3 in the B chain. The refined composition of the crystal investigated is Li0.96Mn0. 03Na0.01Nb0.82Ta 2.18O8.

Original languageEnglish (US)
JournalActa Crystallographica Section E: Structure Reports Online
Volume68
Issue number5
DOIs
StatePublished - May 2012

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Atoms
Bond length
Lithium
Oxides
Cations
Positive ions
Metals
Single crystals
X ray diffraction
Temperature
Crystals
Brazil
Chemical analysis
atoms
lithium
cations
oxides
single crystals
diffraction
metals

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)
  • Chemistry(all)

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Lithio-tantite, ideally LiTa3O8. / Menezes Filho, Luiz A D; Yang, Hexiong; Downs, Robert T; Chaves, Mário L S C; Persiano, Aba C.

In: Acta Crystallographica Section E: Structure Reports Online, Vol. 68, No. 5, 05.2012.

Research output: Contribution to journalArticle

Menezes Filho, Luiz A D ; Yang, Hexiong ; Downs, Robert T ; Chaves, Mário L S C ; Persiano, Aba C. / Lithio-tantite, ideally LiTa3O8. In: Acta Crystallographica Section E: Structure Reports Online. 2012 ; Vol. 68, No. 5.
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abstract = "Lithio-tantite (lithium tritantalum octa-oxide) and lithio-wodg-inite are natural dimorphs of LiTa3O8, corresponding to the laboratory-synthesized L-LiTa3O8 (low-temperature form) and M-LiTa3O8 (inter-mediate-temperature form) phases, respectively. Based on single-crystal X-ray diffraction data, this study presents the first structure determination of lithio-tantite from a new locality, the Murundu mine, Jenipapo District, Itinga, Minas Gerais, Brazil. Lithio-tantite is isotypic with LiNb3O8 and its structure is composed of a slightly distorted hexa-gonal close-packed array of O atoms stacked in the [-101] direction, with the metal atoms occupying half of the octa-hedral sites. There are four symmetrically non-equivalent cation sites, with three of them occupied mainly by (Ta5+ + Nb5+) and one by Li+. The four distinct octa-hedra share edges, forming two types of zigzag chains (A and B) extending along the b axis. The A chains are built exclusively of (Ta,Nb)O6 octa-hedra (M1 and M2), whereas the B chains consist of alternating (Ta,Nb)O6 and LiO6 octa-hedra (M3 and M4, respectively). The average M1 - O, M2 - O, M3 - O and M4 - O bond lengths are 2.011, 2.004, 1.984, and 2.188 {\AA}, respectively. Among the four octa-hedra, M3 is the least distorted and M4 the most. The refined Ta contents at the M1, M2 and M3 sites are 0.641 (2), 0.665 (2), and 0.874 (2), respectively, indicating a strong preference of Ta5+ for M3 in the B chain. The refined composition of the crystal investigated is Li0.96Mn0. 03Na0.01Nb0.82Ta 2.18O8.",
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AU - Menezes Filho, Luiz A D

AU - Yang, Hexiong

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AU - Persiano, Aba C.

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N2 - Lithio-tantite (lithium tritantalum octa-oxide) and lithio-wodg-inite are natural dimorphs of LiTa3O8, corresponding to the laboratory-synthesized L-LiTa3O8 (low-temperature form) and M-LiTa3O8 (inter-mediate-temperature form) phases, respectively. Based on single-crystal X-ray diffraction data, this study presents the first structure determination of lithio-tantite from a new locality, the Murundu mine, Jenipapo District, Itinga, Minas Gerais, Brazil. Lithio-tantite is isotypic with LiNb3O8 and its structure is composed of a slightly distorted hexa-gonal close-packed array of O atoms stacked in the [-101] direction, with the metal atoms occupying half of the octa-hedral sites. There are four symmetrically non-equivalent cation sites, with three of them occupied mainly by (Ta5+ + Nb5+) and one by Li+. The four distinct octa-hedra share edges, forming two types of zigzag chains (A and B) extending along the b axis. The A chains are built exclusively of (Ta,Nb)O6 octa-hedra (M1 and M2), whereas the B chains consist of alternating (Ta,Nb)O6 and LiO6 octa-hedra (M3 and M4, respectively). The average M1 - O, M2 - O, M3 - O and M4 - O bond lengths are 2.011, 2.004, 1.984, and 2.188 Å, respectively. Among the four octa-hedra, M3 is the least distorted and M4 the most. The refined Ta contents at the M1, M2 and M3 sites are 0.641 (2), 0.665 (2), and 0.874 (2), respectively, indicating a strong preference of Ta5+ for M3 in the B chain. The refined composition of the crystal investigated is Li0.96Mn0. 03Na0.01Nb0.82Ta 2.18O8.

AB - Lithio-tantite (lithium tritantalum octa-oxide) and lithio-wodg-inite are natural dimorphs of LiTa3O8, corresponding to the laboratory-synthesized L-LiTa3O8 (low-temperature form) and M-LiTa3O8 (inter-mediate-temperature form) phases, respectively. Based on single-crystal X-ray diffraction data, this study presents the first structure determination of lithio-tantite from a new locality, the Murundu mine, Jenipapo District, Itinga, Minas Gerais, Brazil. Lithio-tantite is isotypic with LiNb3O8 and its structure is composed of a slightly distorted hexa-gonal close-packed array of O atoms stacked in the [-101] direction, with the metal atoms occupying half of the octa-hedral sites. There are four symmetrically non-equivalent cation sites, with three of them occupied mainly by (Ta5+ + Nb5+) and one by Li+. The four distinct octa-hedra share edges, forming two types of zigzag chains (A and B) extending along the b axis. The A chains are built exclusively of (Ta,Nb)O6 octa-hedra (M1 and M2), whereas the B chains consist of alternating (Ta,Nb)O6 and LiO6 octa-hedra (M3 and M4, respectively). The average M1 - O, M2 - O, M3 - O and M4 - O bond lengths are 2.011, 2.004, 1.984, and 2.188 Å, respectively. Among the four octa-hedra, M3 is the least distorted and M4 the most. The refined Ta contents at the M1, M2 and M3 sites are 0.641 (2), 0.665 (2), and 0.874 (2), respectively, indicating a strong preference of Ta5+ for M3 in the B chain. The refined composition of the crystal investigated is Li0.96Mn0. 03Na0.01Nb0.82Ta 2.18O8.

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