Materials Data on K3Sb7(SeO4)3 by Materials Project

Abstract

K3Sb7(SeO4)3 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one K3Sb7(SeO4)3 ribbon oriented in the (0, 1, 0) direction. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to one Se2- and nine O2- atoms. The K–Se bond length is 3.60 Å. There are a spread of K–O bond distances ranging from 2.71–3.12 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.18 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.16 Å. There are seven inequivalent Sb+3.86+ sites. In the first Sb+3.86+ site, Sb+3.86+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.00 Å) and two longer (2.02 Å) Sb–O bond lengths. In the second Sb+3.86+ site, Sb+3.86+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.01 Å) and one longer (2.03 Å) Sb–O bond lengths. In the third Sb+3.86+ site, Sb+3.86+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.01 Å) and two longer (2.02 Å) Sb–O bond lengths. In the fourth Sb+3.86+ site, Sb+3.86+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. In the fifth Sb+3.86+ site, Sb+3.86+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.99 Å) and one longer (2.00 Å) Sb–O bond length. In the sixth Sb+3.86+ site, Sb+3.86+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. In the seventh Sb+3.86+ site, Sb+3.86+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.56 Å) and one longer (2.57 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one K1+ and one Sb+3.86+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb+3.86+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb+3.86+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sb+3.86+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sb+3.86+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Sb+3.86+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two O2- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) O–O bond length. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb+3.86+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb+3.86+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb+3.86+ atoms. In the tenth O2- site, O2- is bonded to two K1+ and two Sb+3.86+ atoms to form distorted corner-sharing OK2Sb2 tetrahedra. In the eleventh O2- site, O2- is bonded to two K1+ and two Sb+3.86+ atoms to form distorted corner-sharing OK2Sb2 tetrahedra. In the twelfth O2- site, O2- is bonded to two K1+ and two Sb+3.86+ atoms to form distorted corner-sharing OK2Sb2 tetrahedra.