DOI: 10.17188/1284814
title: Materials Data on Li25Ca5La7Nb8O48 by Materials Project

description: Li25Ca4La6Nb8O46CaOLaO crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one calcium oxide molecule, one LaO cluster, and one Li25Ca4La6Nb8O46 framework. In the LaO cluster, La is bonded in a 1-coordinate geometry to one O atom. The La–O bond length is 1.61 Å. O is bonded in a single-bond geometry to one La atom. In the Li25Ca4La6Nb8O46 framework, there are twenty-five inequivalent Li sites. In the first Li site, Li is bonded in a 1-coordinate geometry to two O atoms. There is one shorter (1.46 Å) and one longer (1.96 Å) Li–O bond length. In the second Li site, Li is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.83 Å) and one longer (1.91 Å) Li–O bond length. In the third Li site, Li is bonded in a distorted L-shaped geometry to two O atoms. There is one shorter (1.71 Å) and one longer (2.05 Å) Li–O bond length. In the fourth Li site, Li is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.55 Å. In the fifth Li site, Li is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.43 Å) and one longer (1.64 Å) Li–O bond length. In the sixth Li site, Li is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.36 Å) and one longer (2.08 Å) Li–O bond length. In the seventh Li site, Li is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.38 Å) and one longer (2.37 Å) Li–O bond length. In the eighth Li site, Li is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.66 Å) and one longer (1.92 Å) Li–O bond length. In the ninth Li site, Li is bonded in a 2-coordinate geometry to one Li, one Nb, and three O atoms. The Li–Li bond length is 1.75 Å. The Li–Nb bond length is 2.10 Å. There are a spread of Li–O bond distances ranging from 2.13–2.61 Å. In the tenth Li site, Li is bonded in a distorted single-bond geometry to one Li and one O atom. The Li–Li bond length is 1.45 Å. The Li–O bond length is 1.94 Å. In the eleventh Li site, Li is bonded in a 2-coordinate geometry to one Nb and two O atoms. The Li–Nb bond length is 2.62 Å. There are one shorter (2.13 Å) and one longer (2.35 Å) Li–O bond lengths. In the twelfth Li site, Li is bonded in a single-bond geometry to one O atom. The Li–O bond length is 1.59 Å. In the thirteenth Li site, Li is bonded in a distorted single-bond geometry to one Li and three O atoms. There are a spread of Li–O bond distances ranging from 1.65–2.44 Å. In the fourteenth Li site, Li is bonded in a 2-coordinate geometry to one Li and three O atoms. There are a spread of Li–O bond distances ranging from 1.88–2.08 Å. In the fifteenth Li site, Li is bonded in a single-bond geometry to two O atoms. There is one shorter (1.10 Å) and one longer (2.43 Å) Li–O bond length. In the sixteenth Li site, Li is bonded in a 1-coordinate geometry to one Nb and three O atoms. The Li–Nb bond length is 1.94 Å. There are a spread of Li–O bond distances ranging from 1.69–2.26 Å. In the seventeenth Li site, Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.61–2.14 Å. In the eighteenth Li site, Li is bonded in a 1-coordinate geometry to one Nb and three O atoms. The Li–Nb bond length is 1.69 Å. There are a spread of Li–O bond distances ranging from 1.14–2.26 Å. In the nineteenth Li site, Li is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.76–2.61 Å. In the twentieth Li site, Li is bonded in a distorted L-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.46–2.41 Å. In the twenty-first Li site, Li is bonded in a single-bond geometry to one O atom. The Li–O bond length is 1.14 Å. In the twenty-second Li site, Li is bonded in a distorted L-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.54–2.67 Å. In the twenty-third Li site, Li is bonded in a distorted single-bond geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.83–2.49 Å. In the twenty-fourth Li site, Li is bonded in a single-bond geometry to two O atoms. There is one shorter (1.22 Å) and one longer (2.51 Å) Li–O bond length. In the twenty-fifth Li site, Li is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.18 Å) and one longer (2.40 Å) Li–O bond lengths. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 2-coordinate geometry to one Nb and four O atoms. The Ca–Nb bond length is 2.34 Å. There are a spread of Ca–O bond distances ranging from 2.38–2.78 Å. In the second Ca site, Ca is bonded in a distorted bent 120 degrees geometry to three O atoms. There are a spread of Ca–O bond distances ranging from 1.84–2.49 Å. In the third Ca site, Ca is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ca–O bond distances ranging from 1.92–2.47 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to one Nb and five O atoms. The Ca–Nb bond length is 2.57 Å. There are a spread of Ca–O bond distances ranging from 1.99–2.95 Å. There are six inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to three O atoms. There are a spread of La–O bond distances ranging from 1.83–3.05 Å. In the second La site, La is bonded in a 5-coordinate geometry to one La, one Nb, and seven O atoms. The La–La bond length is 2.32 Å. The La–Nb bond length is 2.37 Å. There are a spread of La–O bond distances ranging from 2.36–3.21 Å. In the third La site, La is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.52 Å) and one longer (1.61 Å) La–O bond length. In the fourth La site, La is bonded in a 3-coordinate geometry to three O atoms. There are a spread of La–O bond distances ranging from 2.02–2.42 Å. In the fifth La site, La is bonded in a linear geometry to two O atoms. There is one shorter (1.47 Å) and one longer (1.67 Å) La–O bond length. In the sixth La site, La is bonded in a 1-coordinate geometry to one La and four O atoms. There are a spread of La–O bond distances ranging from 2.22–2.72 Å. There are eight inequivalent Nb sites. In the first Nb site, Nb is bonded in a 1-coordinate geometry to one Li and one O atom. The Nb–O bond length is 1.85 Å. In the second Nb site, Nb is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.44 Å) Nb–O bond length. In the third Nb site, Nb is bonded in a 2-coordinate geometry to one Li, one Ca, and three O atoms. There are a spread of Nb–O bond distances ranging from 2.05–2.81 Å. In the fourth Nb site, Nb is bonded in a 7-coordinate geometry to one Li, one Ca, one La, and four O atoms. There are a spread of Nb–O bond distances ranging from 2.15–2.58 Å. In the fifth Nb site, Nb is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Nb–O bond distances ranging from 1.45–2.13 Å. In the sixth Nb site, Nb is bonded in a linear geometry to three O atoms. There are a spread of Nb–O bond distances ranging from 1.12–2.44 Å. In the seventh Nb site, Nb is bonded in a 7-coordinate geometry to one Li and three O atoms. There are a spread of Nb–O bond distances ranging from 2.24–2.70 Å. In the eighth Nb site, Nb is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.40 Å) and one longer (1.79 Å) Nb–O bond length. There are forty-six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Li and one La atom. In the second O site, O is bonded in a 2-coordinate geometry to two Li and one La atom. In the third O site, O is bonded in a 1-coordinate geometry to one Li and one Nb atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Li and one La atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Li atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to two Li atoms. In the seventh O site, O is bonded in a 1-coordinate geometry to one Li, one Ca, one La, two Nb, and two O atoms. There is one shorter (1.56 Å) and one longer (2.06 Å) O–O bond length. In the eighth O site, O is bonded in a 1-coordinate geometry to one Li, one La, and one Nb atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one La and one Nb atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one La atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Li, one Ca, and one La atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Li, one Ca, and one Nb atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Li atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three Li atoms. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Li and one La atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one Nb atom. In the seventeenth O site, O is bonded in a water-like geometry to one Li and one Nb atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Li and one La atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one Ca and one La atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to one Li, one La, one Nb, and one O atom. In the twenty-first O site, O is bonded in a 4-coordinate geometry to three Li and one Nb atom. In the twenty-second O site, O is bonded in a single-bond geometry to one Li and one Ca atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two Li and one Nb atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one Nb atom. In the twenty-fifth O site, O is bonded in a distorted T-shaped geometry to two Li and one Nb atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Ca, one La, and one Nb atom. In the twenty-seventh O site, O is bonded in a distorted L-shaped geometry to one Li and one La atom. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to two Li and one O atom. The O–O bond length is 1.82 Å. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to three Li and one Ca atom. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one La atom. In the thirty-first O site, O is bonded in a 2-coordinate geometry to one Li and one Nb atom. In the thirty-second O site, O is bonded in a 2-coordinate geometry to one Li and one Ca atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.86 Å. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to two Li atoms. In the thirty-fifth O site, O is bonded in a distorted water-like geometry to two Li and one Nb atom. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to one Li, one La, and one Nb atom. In the thirty-seventh O site, O is bonded in a distorted single-bond geometry to one Ca and two La atoms. In the thirty-eighth O site, O is bonded in a 6-coordinate geometry to three Li, one Ca, one Nb, and one O atom. In the thirty-ninth O site, O is bonded in a single-bond geometry to one Li atom. In the fortieth O site, O is bonded in a single-bond geometry to one La atom. In the forty-first O site, O is bonded in a single-bond geometry to one Li and one La atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to three Li, one Ca, one Nb, and two O atoms. In the forty-third O site, O is bonded in a distorted water-like geometry to two Li atoms. In the forty-fourth O site, O is bonded in a 4-coordinate geometry to two Li, one Ca, and one Nb atom. In the forty-fifth O site, O is bonded in a 3-coordinate geometry to one L