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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4VFe(TeO6)2 by Materials Project

Li4VFe(TeO6)2 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.48 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.40 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent VO6 octahedra, edges with three TeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 2.01–2.19 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.49 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of V–O bond distances ranging from 1.78–2.07 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six TeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–63°. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent VO6 octahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Te–O bond distances ranging from 1.90–2.08 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Te–O bond distances ranging from 1.90–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V5+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2VTe tetrahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe3+, and one Te6+ atom. In the third O2- site, O2- is bonded to two Li1+, one Fe3+, and one Te6+ atom to form distorted OLi2FeTe tetrahedra that share corners with five OLi2VTe tetrahedra, a cornercorner with one OLi2FeTe trigonal pyramid, and an edgeedge with one OLi2FeTe trigonal pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one Te6+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2FeTe trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one Te6+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Te6+ atom to form distorted OLi2FeTe tetrahedra that share corners with three OLi2VTe tetrahedra, corners with three equivalent OLi2FeTe trigonal pyramids, and an edgeedge with one OLi2FeTe tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe3+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe3+, and one Te6+ atom to form distorted OLi2FeTe tetrahedra that share corners with three OLi2VTe tetrahedra, a cornercorner with one OLi2FeTe trigonal pyramid, and edges with two OLi2VTe tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Fe3(TeO8)2 by Materials Project

Li4V3Fe3(TeO8)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO6 octahedra and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra, corners with four VO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of V–O bond distances ranging from 1.79–2.23 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent VO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of V–O bond distances ranging from 1.79–2.15 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent VO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of V–O bond distances ranging from 1.89–2.10 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.07–2.22 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. There are two inequivalent Te2+ sites. In the first Te2+ site, Te2+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Te–O bond distances ranging from 1.98–2.48 Å. In the second Te2+ site, Te2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–2.63 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Fe3+, and one Te2+ atom. In the second O2- site, O2- is bonded to one Li1+, two Fe3+, and one Te2+ atom to form distorted corner-sharing OLiFe2Te tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Fe3+ atoms to form corner-sharing OLiVFe2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V5+, and one Fe3+ atom to form distorted corner-sharing OLiV2Fe tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Fe3+, and one Te2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Fe3+, and one Te2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Fe3+, and one Te2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Te2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V5+, and one Te2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Fe3+, and one Te2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one V5+, one Fe3+, and one Te2+ atom to form distorted corner-sharing OLiVFeTe tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Fe3+, and one Te2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V5+, and one Te2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Fe3+, and one Te2+ atom.

36 MATERIALS SCIENCE↗