DOI: 10.17188/1284393
title: Materials Data on Sr5Li25La7(BiO6)8 by Materials Project

description: Li25Sr5La6(Bi4O23)2LaO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one lanthanum(1+), dihydroxy- molecule and one Li25Sr5La6(Bi4O23)2 framework. In the Li25Sr5La6(Bi4O23)2 framework, there are twenty-five inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.84–2.58 Å. In the second Li site, Li is bonded in an L-shaped geometry to two O atoms. There is one shorter (1.45 Å) and one longer (1.81 Å) Li–O bond length. In the third Li site, Li is bonded in a distorted bent 120 degrees geometry to one Li, one Bi, and three O atoms. The Li–Li bond length is 1.66 Å. The Li–Bi bond length is 2.60 Å. There are a spread of Li–O bond distances ranging from 1.42–2.16 Å. In the fourth Li site, Li is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.46 Å) and one longer (2.06 Å) Li–O bond length. In the fifth Li site, Li is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.71–2.17 Å. In the sixth Li site, Li is bonded in a single-bond geometry to one Bi and two O atoms. The Li–Bi bond length is 2.90 Å. There is one shorter (1.19 Å) and one longer (2.59 Å) Li–O bond length. In the seventh Li site, Li is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.21 Å) and one longer (1.80 Å) Li–O bond length. In the eighth Li site, Li is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.19 Å) and one longer (2.06 Å) Li–O bond length. In the ninth Li site, Li is bonded in a distorted single-bond geometry to one Li, one Bi, and two O atoms. The Li–Li bond length is 1.84 Å. The Li–Bi bond length is 2.64 Å. There is one shorter (1.72 Å) and one longer (2.15 Å) Li–O bond length. In the tenth Li site, Li is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.62–2.48 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to two Li, one Bi, and one O atom. The Li–Li bond length is 1.44 Å. The Li–Bi bond length is 1.96 Å. The Li–O bond length is 2.15 Å. In the twelfth Li site, Li is bonded in a 2-coordinate geometry to one Bi and two O atoms. The Li–Bi bond length is 2.87 Å. There is one shorter (1.74 Å) and one longer (2.20 Å) Li–O bond length. In the thirteenth Li site, Li is bonded in a distorted L-shaped geometry to one Sr, one La, and two O atoms. The Li–Sr bond length is 1.94 Å. The Li–La bond length is 2.08 Å. There is one shorter (1.64 Å) and one longer (1.69 Å) Li–O bond length. In the fourteenth Li site, Li is bonded in a distorted rectangular see-saw-like geometry to one Li, one Bi, and two O atoms. The Li–Bi bond length is 2.49 Å. There are one shorter (2.21 Å) and one longer (2.59 Å) Li–O bond lengths. In the fifteenth Li site, Li is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.24–2.51 Å. In the sixteenth Li site, Li is bonded in a 3-coordinate geometry to one La and three O atoms. The Li–La bond length is 2.33 Å. There are a spread of Li–O bond distances ranging from 1.76–2.33 Å. In the seventeenth Li site, Li is bonded in a distorted water-like geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.49–2.57 Å. In the eighteenth Li site, Li is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.53 Å) and one longer (1.89 Å) Li–O bond length. In the nineteenth Li site, Li is bonded in a distorted water-like geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.50–2.31 Å. In the twentieth Li site, Li is bonded in a 4-coordinate geometry to one Bi and three O atoms. The Li–Bi bond length is 1.97 Å. There are a spread of Li–O bond distances ranging from 1.94–2.18 Å. In the twenty-first Li site, Li is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.40 Å) and one longer (2.17 Å) Li–O bond length. In the twenty-second Li site, Li is bonded in a 1-coordinate geometry to three Li and three O atoms. There is one shorter (1.61 Å) and one longer (2.08 Å) Li–Li bond length. There are a spread of Li–O bond distances ranging from 2.22–2.49 Å. In the twenty-third Li site, Li is bonded in a 1-coordinate geometry to one Li and three O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.25 Å. In the twenty-fourth Li site, Li is bonded in a 1-coordinate geometry to one Bi and two O atoms. The Li–Bi bond length is 2.60 Å. There are one shorter (2.04 Å) and one longer (2.47 Å) Li–O bond lengths. In the twenty-fifth Li site, Li is bonded in a 1-coordinate geometry to one Li, one Bi, and two O atoms. The Li–Bi bond length is 1.64 Å. There are one shorter (2.38 Å) and one longer (2.44 Å) Li–O bond lengths. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Sr–O bond distances ranging from 2.00–2.67 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to one La, one Bi, and four O atoms. The Sr–La bond length is 2.29 Å. The Sr–Bi bond length is 2.51 Å. There are a spread of Sr–O bond distances ranging from 2.38–2.77 Å. In the third Sr site, Sr is bonded in a 5-coordinate geometry to one Li, one Bi, and three O atoms. The Sr–Bi bond length is 2.16 Å. There are a spread of Sr–O bond distances ranging from 2.26–2.93 Å. In the fourth Sr site, Sr is bonded in a 2-coordinate geometry to one Bi and three O atoms. The Sr–Bi bond length is 2.32 Å. There are a spread of Sr–O bond distances ranging from 2.11–2.57 Å. In the fifth Sr site, Sr is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) Sr–O bond length. There are six inequivalent La sites. In the first La site, La is bonded in a bent 150 degrees geometry to three O atoms. There are a spread of La–O bond distances ranging from 1.50–3.20 Å. In the second La site, La is bonded in a 4-coordinate geometry to one Li, one Bi, and four O atoms. The La–Bi bond length is 2.35 Å. There are a spread of La–O bond distances ranging from 2.05–2.39 Å. In the third La site, La is bonded in a 7-coordinate geometry to one Sr, one Bi, and five O atoms. The La–Bi bond length is 2.32 Å. There are a spread of La–O bond distances ranging from 2.44–2.91 Å. In the fourth La site, La is bonded in a distorted L-shaped geometry to two O atoms. There are one shorter (1.97 Å) and one longer (2.35 Å) La–O bond lengths. In the fifth La site, La is bonded in a 5-coordinate geometry to one Li, one Bi, and three O atoms. The La–Bi bond length is 2.32 Å. There are a spread of La–O bond distances ranging from 2.40–2.60 Å. In the sixth La site, La is bonded in a 4-coordinate geometry to four O atoms. There are a spread of La–O bond distances ranging from 2.04–2.48 Å. There are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to two Li, one Sr, one La, and four O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.59 Å. In the second Bi site, Bi is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 1.63–2.25 Å. In the third Bi site, Bi is bonded in a 1-coordinate geometry to two Li and one O atom. The Bi–O bond length is 2.37 Å. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to five Li and two O atoms. There are one shorter (2.30 Å) and one longer (2.44 Å) Bi–O bond lengths. In the fifth Bi site, Bi is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.40 Å) Bi–O bond length. In the sixth Bi site, Bi is bonded in a 2-coordinate geometry to one Sr, one La, and four O atoms. There are a spread of Bi–O bond distances ranging from 1.70–2.51 Å. In the seventh Bi site, Bi is bonded in a 7-coordinate geometry to one Sr, one La, and three O atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.43 Å. In the eighth Bi site, Bi is bonded in a bent 150 degrees geometry to two O atoms. There is one shorter (1.39 Å) and one longer (1.40 Å) Bi–O bond length. There are forty-six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Li and one La atom. In the second O site, O is bonded in a 5-coordinate geometry to two Li, one Sr, one Bi, and one O atom. The O–O bond length is 1.71 Å. In the third O site, O is bonded in a 4-coordinate geometry to one Li, one Sr, one Bi, and one O atom. The O–O bond length is 1.89 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to one Li and one La atom. In the fifth O site, O is bonded in a distorted water-like geometry to two Li and one Bi atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Li, one La, and one Bi atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Li, one Sr, and one Bi atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Li, one Sr, one La, and one O atom. The O–O bond length is 1.82 Å. In the ninth O site, O is bonded in a 1-coordinate geometry to one Li, one La, one Bi, and one O atom. The O–O bond length is 1.81 Å. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two La atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to two Li, one Bi, and two O atoms. There is one shorter (1.70 Å) and one longer (1.93 Å) O–O bond length. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Sr atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one La atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Li and one O atom. The O–O bond length is 1.70 Å. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to two La and one Bi atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Li and one Sr atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Li, one Sr, and one Bi atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Li, one Bi, and one O atom. In the nineteenth O site, O is bonded in a 5-coordinate geometry to two Li, one Sr, one Bi, and one O atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one La atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Li and one Bi atom. In the twenty-second O site, O is bonded in a single-bond geometry to one Li and one O atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to one Li atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one Bi atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one Li and one Sr atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to two Li, one La, and one Bi atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to two Li, one Bi, and two O atoms. The O–O bond length is 1.75 Å. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Li, one La, and one Bi atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one Li and one La atom. In the thirtieth O site, O is bonded in a 1-coordinate geometry to two Li, one Sr, and one O atom. The O–O bond length is 1.94 Å. In the thirty-first O site, O is bonded in a single-bond geometry to one Li atom. In the thirty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one Sr atom. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to one Li and one La atom. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to two Li and one La atom. In the th