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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiCa2Nb3O10 by Materials Project

LiCa2Nb3O10 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.36 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.34 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.75 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.75 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.63 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.62 Å. There are seven inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.43 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Nb–O bond distances ranging from 1.97–2.07 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.43 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Nb–O bond distances ranging from 1.97–2.07 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.43 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.42 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Nb–O bond distances ranging from 1.97–2.07 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms. The O–Nb bond length is 2.07 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ca2+, and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ca2+, and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. The O–Nb bond length is 1.97 Å. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCa2Nb3O10 by Materials Project

LiCa2Nb3O10 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 distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.31 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There is one shorter (1.97 Å) and three longer (1.98 Å) Li–O bond length. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.66 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.74 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.80 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.74 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.80 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.70 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.70 Å. There are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.42 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.42 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.42 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.42 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.43 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the tenth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.43 Å. In the eleventh Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.43 Å. In the twelfth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.43 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Ca2+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two Ca2+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ca2+, and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ca2+, and two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Nb5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the fortieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗