Materials Data on KLiSb3O8 by Materials Project

Abstract

KLiSb3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to one K and seven O atoms. The K–K bond length is 2.22 Å. There are a spread of K–O bond distances ranging from 2.58–3.08 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–3.32 Å. In the third K site, K is bonded in a distorted single-bond geometry to one K and one O atom. The K–O bond length is 1.94 Å. There are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted single-bond geometry to one Sb and three O atoms. The Li–Sb bond length is 2.05 Å. There are a spread of Li–O bond distances ranging from 1.18–2.30 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.73–2.33 Å. In the third Li site, Li is bonded in a distorted bent 120 degrees geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.59–2.50 Å. There are nine inequivalent Sb sites. In the first Sb site, Sb is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.44 Å) and one longer (1.50 Å) Sb–O bond length. In the second Sb site, Sb is bonded in a bent 150 degrees geometry to two O atoms. There is one shorter (1.30 Å) and one longer (1.63 Å) Sb–O bond length. In the third Sb site, Sb is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.39 Å) and one longer (1.40 Å) Sb–O bond length. In the fourth Sb site, Sb is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Sb–O bond distances ranging from 1.38–2.16 Å. In the fifth Sb site, Sb is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.42 Å) and one longer (1.45 Å) Sb–O bond length. In the sixth Sb site, Sb is bonded in a linear geometry to two O atoms. There is one shorter (1.33 Å) and one longer (1.37 Å) Sb–O bond length. In the seventh Sb site, Sb is bonded in a 4-coordinate geometry to one Li and three O atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.15 Å. In the eighth Sb site, Sb is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.35 Å) and one longer (1.56 Å) Sb–O bond length. In the ninth Sb site, Sb is bonded in a bent 150 degrees geometry to two O atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) Sb–O bond length. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sb atom. In the second O site, O is bonded in a 1-coordinate geometry to one K, one Li, and one Sb atom. In the third O site, O is bonded in a single-bond geometry to two K and one Sb atom. In the fourth O site, O is bonded in a distorted linear geometry to one Li and one Sb atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Sb atom. In the sixth O site, O is bonded in a single-bond geometry to one Sb atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one Li atom. In the eighth O site, O is bonded in a single-bond geometry to one K and one Sb atom. In the ninth O site, O is bonded in a single-bond geometry to one Li atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Sb atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one K and one Li atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K and one Sb atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one K and one Li atom. In the fourteenth O site, O is bonded in a single-bond geometry to two K and one Sb atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one K and one Sb atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Sb atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Sb atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one K and one Sb atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the twentieth O site, O is bonded in a distorted L-shaped geometry to two Sb atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one Li atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two K, one Li, and one Sb atom. In the twenty-third O site, O is bonded in a single-bond geometry to one K and one Sb atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Li atoms.