DOI: 10.17188/1284596
title: Materials Data on Li9Nd6Sb3TeO24 by Materials Project

description: Li9Nd6Sb3TeO24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one Sb5+ atom. The Li–Sb bond length is 1.57 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Nd3+ and three O2- atoms. The Li–Nd bond length is 2.33 Å. There are a spread of Li–O bond distances ranging from 1.62–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.33 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.43–2.12 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted water-like geometry to one Sb5+ and two O2- atoms. The Li–Sb bond length is 2.37 Å. There is one shorter (1.44 Å) and one longer (1.96 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Nd3+ and three O2- atoms. The Li–Nd bond length is 2.15 Å. There are a spread of Li–O bond distances ranging from 1.65–2.10 Å. In the seventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.65–2.06 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted water-like geometry to one Li1+, one Sb5+, and two O2- atoms. The Li–Li bond length is 1.28 Å. The Li–Sb bond length is 2.23 Å. There is one shorter (1.62 Å) and one longer (1.83 Å) Li–O bond length. In the ninth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.62–2.46 Å. In the tenth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.62–2.55 Å. In the eleventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Nd3+ and four O2- atoms. The Li–Nd bond length is 2.33 Å. There are a spread of Li–O bond distances ranging from 1.88–2.55 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.22–2.25 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two Li1+ atoms. The Li–Li bond length is 1.27 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one Li1+ and two O2- atoms. The Li–Li bond length is 1.50 Å. There is one shorter (1.28 Å) and one longer (2.22 Å) Li–O bond length. In the fifteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Sb5+ and three O2- atoms. The Li–Sb bond length is 2.03 Å. There are a spread of Li–O bond distances ranging from 1.73–2.03 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two Li1+ and three O2- atoms. The Li–Li bond length is 2.01 Å. There are a spread of Li–O bond distances ranging from 1.29–2.38 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to two Nd3+, one Te6+, and four O2- atoms. There are one shorter (1.81 Å) and one longer (2.50 Å) Li–Nd bond lengths. The Li–Te bond length is 2.39 Å. There are a spread of Li–O bond distances ranging from 2.02–2.69 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to two Li1+ and five O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.67 Å. There are twelve inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.52 Å) Nd–O bond length. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two Li1+, one Te6+, and four O2- atoms. The Nd–Te bond length is 2.25 Å. There are a spread of Nd–O bond distances ranging from 2.05–2.46 Å. In the third Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to one Te6+ and four O2- atoms. The Nd–Te bond length is 2.37 Å. There are a spread of Nd–O bond distances ranging from 2.26–2.64 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and four O2- atoms. The Nd–Sb bond length is 2.36 Å. There are a spread of Nd–O bond distances ranging from 1.85–2.53 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to one Li1+ and two O2- atoms. There is one shorter (1.68 Å) and one longer (2.09 Å) Nd–O bond length. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to one Nd3+, one Sb5+, and four O2- atoms. The Nd–Nd bond length is 2.18 Å. The Nd–Sb bond length is 2.46 Å. There are a spread of Nd–O bond distances ranging from 2.09–2.83 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to one Sb5+ and four O2- atoms. The Nd–Sb bond length is 2.35 Å. There are a spread of Nd–O bond distances ranging from 2.23–2.73 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to one Sb5+ and two O2- atoms. The Nd–Sb bond length is 2.31 Å. There is one shorter (1.72 Å) and one longer (1.98 Å) Nd–O bond length. In the ninth Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.70 Å) and one longer (2.10 Å) Nd–O bond length. In the tenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to one Nd3+, one Te6+, and five O2- atoms. The Nd–Te bond length is 2.17 Å. There are a spread of Nd–O bond distances ranging from 2.35–3.05 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to one Li1+, one Te6+, and three O2- atoms. The Nd–Te bond length is 2.30 Å. There are a spread of Nd–O bond distances ranging from 1.91–2.45 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.46 Å) and one longer (1.48 Å) Nd–O bond length. There are six inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.20 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded in a 1-coordinate geometry to two Li1+ and two O2- atoms. There are one shorter (2.20 Å) and one longer (2.36 Å) Sb–O bond lengths. In the third Sb5+ site, Sb5+ is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two O2- atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Sb–O bond lengths. In the fourth Sb5+ site, Sb5+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.12 Å) Sb–O bond length. In the fifth Sb5+ site, Sb5+ is bonded in a 2-coordinate geometry to two Nd3+ and four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.69–2.14 Å. In the sixth Sb5+ site, Sb5+ is bonded in a 6-coordinate geometry to two Nd3+ and four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.18–2.74 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a 5-coordinate geometry to one Li1+, two Nd3+, and four O2- atoms. There are a spread of Te–O bond distances ranging from 2.10–2.63 Å. In the second Te6+ site, Te6+ is bonded in a 6-coordinate geometry to two Nd3+ and four O2- atoms. There are a spread of Te–O bond distances ranging from 1.67–2.19 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Li1+ and one Nd3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Nd3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nd3+, one Te6+, and one O2- atom. The O–O bond length is 1.70 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Nd3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Li1+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nd3+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Nd3+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Nd3+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+ and one Nd3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Li1+, one Sb5+, and one O2- atom. The O–O bond length is 1.99 Å. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Nd3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Nd3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Nd3+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one Sb5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Nd3+, and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Nd3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Li1+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one Sb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Nd3+, and one O2- atom. The O–O bond length is 2.15 Å. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one Sb5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Nd3+, and one Sb5+ atom. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one Sb5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Nd3+ atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one O2- atom. The O–O bond length is 2.34 Å. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one Sb5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Nd3+ atom. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one Nd3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one Sb5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two Nd3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and one Sb5+ atom. In the fortieth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one Nd3+ atom. In the forty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Nd3+ atom. In the forty-second O2- site, O2- is bonded in a 7-coordinate geometry to one Li1+, two Nd3+, one Te6+, and three O2- atoms. The O–O bond length is 1.78 Å. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one Te6+ atom. In the forty-fourth O2- site, O2- is bonded in a water-like geo