DOE OSTI2020
KPSe3 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.68 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 3.39–3.95 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 3.38–4.00 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.64 Å. In the fifth 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 3.41–4.00 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–3.68 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–3.70 Å. In the eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.62 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.38 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.37 Å) P–Se bond lengths. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.38 Å) P–Se bond lengths. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.39 Å) P–Se bond lengths. In the fifth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.38 Å) P–Se bond lengths. In the sixth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.37 Å. In the seventh P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.38 Å) P–Se bond lengths. In the eighth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.37 Å. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to three K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, one P5+, and one Se2- atom. The Se–Se bond length is 2.38 Å. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one P5+, and one Se2- atom. The Se–Se bond length is 2.38 Å. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, one P5+, and one Se2- atom. The Se–Se bond length is 2.38 Å. In the ninth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, one P5+, and one Se2- atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one P5+, and one Se2- atom. In the fourteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one P5+ atom. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the eighteenth Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to three K1+ and one P5+ atom. In the nineteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the twentieth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the twenty-first Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, one P5+, and one Se2- atom. In the twenty-second Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the twenty-third Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom.