Materials Data on K2Th(PSe3)3 by Materials Project

Abstract

K2Th(PSe3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.35–4.00 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.56–3.89 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.93 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–4.02 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.00–3.28 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.03–3.22 Å. There are six inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.27 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.28 Å. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.23 Å. In the fourth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.26 Å. In the fifth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. In the sixth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.29 Å. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, two Th4+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+, two Th4+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Th4+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Th4+, and one P4+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, two Th4+, and one P4+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Th4+, and one P4+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Th4+, and one P4+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one K1+, one Th4+, and one P4+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P4+ atom. In the fifteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom.