DOI: 10.17188/1711014
title: Materials Data on K6Sb14Se6O25 by Materials Project

description: K6Sb12O25(SbSe3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two SbSe3 clusters and one K6Sb12O25 ribbon oriented in the (1, 0, 0) direction. In each SbSe3 cluster, Sb4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. All Sb–Se bond lengths are 2.54 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb4+ atom. In the second Se2- site, Se2- is bonded in a single-bond geometry to one Sb4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb4+ atom. In the K6Sb12O25 ribbon, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.42 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.41 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.42 Å. There are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Sb–O bond lengths are 1.99 Å. In the second Sb4+ site, Sb4+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Sb–O bond lengths are 1.99 Å. In the third Sb4+ site, Sb4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. In the fourth Sb4+ site, Sb4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb4+ atoms. The O–Sb bond length is 2.00 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb4+ atoms. The O–Sb bond length is 2.00 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb4+ atoms. The O–Sb bond length is 2.00 Å. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb4+ atoms. The O–Sb bond length is 1.99 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and one O2- atom. The O–O bond length is 2.45 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and one O2- atom. The O–O bond length is 2.45 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and one O2- atom. The O–O bond length is 2.44 Å. In the tenth O2- site, O2- is bonded in a cuboctahedral geometry to six K1+ and six O2- atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Sb4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Sb4+ atoms. There are one shorter (1.99 Å) and one longer (2.01 Å) O–Sb bond lengths.