Materials Data on K2U(PSe3)3 by Materials Project

Abstract

K2U(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 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.98 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.89 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 3.53–3.84 Å. In the fourth 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 3.33–4.00 Å. There are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of U–Se bond distances ranging from 2.96–3.21 Å. In the second U3+ site, U3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of U–Se bond distances ranging from 2.94–3.30 Å. There are six inequivalent P+4.33+ sites. In the first P+4.33+ site, P+4.33+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.24 Å. In the second P+4.33+ site, P+4.33+ 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 third P+4.33+ site, P+4.33+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.23 Å. In the fourth P+4.33+ site, P+4.33+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.28 Å. In the fifth P+4.33+ site, P+4.33+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.26 Å. In the sixth P+4.33+ site, P+4.33+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.29 Å. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P+4.33+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one U3+, and one P+4.33+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, two U3+, and one P+4.33+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P+4.33+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+, two U3+, and one P+4.33+ atom. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one K1+, one U3+, and one P+4.33+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one U3+, and one P+4.33+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, two U3+, and one P+4.33+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to two U3+ and one P+4.33+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P+4.33+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P+4.33+ atom. In the twelfth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one U3+, and one P+4.33+ atom. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one U3+, and one P+4.33+ atom. In the fourteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+, one U3+, and one P+4.33+ atom. In the fifteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+, one U3+, and one P+4.33+ atom. In the sixteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, one U3+, and one P+4.33+ atom. In the seventeenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+, one U3+, and one P+4.33+ atom. In the eighteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one U3+, and one P+4.33+ atom.