DOE OSTI2020
K16Zr12Se61 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.41–3.80 Å. In the second K site, K is bonded in a 8-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.33–3.83 Å. In the third K site, K is bonded in a 10-coordinate geometry to ten Se atoms. There are a spread of K–Se bond distances ranging from 3.53–3.93 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.40–3.68 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to nine Se atoms. There are a spread of K–Se bond distances ranging from 3.46–3.94 Å. In the sixth K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.34–3.63 Å. In the seventh K site, K is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.87 Å. In the eighth K site, K is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of K–Se bond distances ranging from 3.38–3.80 Å. In the ninth K site, K is bonded to eight Se atoms to form distorted KSe8 hexagonal bipyramids that share a cornercorner with one ZrSe8 hexagonal bipyramid, corners with two ZrSe7 pentagonal bipyramids, edges with two ZrSe8 hexagonal bipyramids, and an edgeedge with one ZrSe7 pentagonal bipyramid. There are a spread of K–Se bond distances ranging from 3.34–3.71 Å. In the tenth K site, K is bonded in a 10-coordinate geometry to ten Se atoms. There are a spread of K–Se bond distances ranging from 3.38–3.87 Å. In the eleventh K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.36–3.62 Å. In the twelfth K site, K is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.37–3.85 Å. In the thirteenth K site, K is bonded in a 7-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.96 Å. In the fourteenth K site, K is bonded in a 11-coordinate geometry to eleven Se atoms. There are a spread of K–Se bond distances ranging from 3.55–4.00 Å. In the fifteenth K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.29–3.77 Å. In the sixteenth K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.42–3.79 Å. There are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Zr–Se bond distances ranging from 2.72–2.96 Å. In the second Zr site, Zr is bonded to seven Se atoms to form distorted ZrSe7 pentagonal bipyramids that share a cornercorner with one KSe8 hexagonal bipyramid, an edgeedge with one ZrSe7 pentagonal bipyramid, and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.60–2.87 Å. In the third Zr site, Zr is bonded to eight Se atoms to form distorted face-sharing ZrSe8 hexagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.72–2.86 Å. In the fourth Zr site, Zr is bonded to eight Se atoms to form distorted ZrSe8 hexagonal bipyramids that share an edgeedge with one KSe8 hexagonal bipyramid and a faceface with one ZrSe7 pentagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.70–2.89 Å. In the fifth Zr site, Zr is bonded to seven Se atoms to form distorted ZrSe7 pentagonal bipyramids that share a cornercorner with one KSe8 hexagonal bipyramid, an edgeedge with one ZrSe8 hexagonal bipyramid, and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.58–2.93 Å. In the sixth Zr site, Zr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Zr–Se bond distances ranging from 2.73–2.98 Å. In the seventh Zr site, Zr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Zr–Se bond distances ranging from 2.72–2.98 Å. In the eighth Zr site, Zr is bonded to eight Se atoms to form distorted ZrSe8 hexagonal bipyramids that share a cornercorner with one KSe8 hexagonal bipyramid, an edgeedge with one ZrSe7 pentagonal bipyramid, and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.74–2.88 Å. In the ninth Zr site, Zr is bonded to eight Se atoms to form distorted ZrSe8 hexagonal bipyramids that share an edgeedge with one KSe8 hexagonal bipyramid and a faceface with one ZrSe7 pentagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.70–2.88 Å. In the tenth Zr site, Zr is bonded to eight Se atoms to form distorted face-sharing ZrSe8 hexagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.72–2.88 Å. In the eleventh Zr site, Zr is bonded to seven Se atoms to form distorted ZrSe7 pentagonal bipyramids that share an edgeedge with one KSe8 hexagonal bipyramid, an edgeedge with one ZrSe7 pentagonal bipyramid, and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.60–2.88 Å. In the twelfth Zr site, Zr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Zr–Se bond distances ranging from 2.71–2.94 Å. There are sixty-one inequivalent Se sites. In the first Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. There are one shorter (2.46 Å) and one longer (2.94 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a 1-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.41 Å. In the third Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.48 Å. In the fourth Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. The Se–Se bond length is 2.86 Å. In the fifth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.42 Å. In the sixth Se site, Se is bonded in a 1-coordinate geometry to two K, one Zr, and one Se atom. The Se–Se bond length is 2.40 Å. In the seventh Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and two Se atoms. The Se–Se bond length is 2.42 Å. In the eighth Se site, Se is bonded in a 4-coordinate geometry to two K, one Zr, and one Se atom. In the ninth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.42 Å. In the tenth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. In the eleventh Se site, Se is bonded in a 1-coordinate geometry to three K, one Zr, and two Se atoms. The Se–Se bond length is 2.42 Å. In the twelfth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. In the thirteenth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. In the fourteenth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. The Se–Se bond length is 2.40 Å. In the fifteenth Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and two Se atoms. There are one shorter (2.45 Å) and one longer (2.95 Å) Se–Se bond lengths. In the sixteenth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.45 Å. In the seventeenth Se site, Se is bonded in a 5-coordinate geometry to three K and two Zr atoms. In the eighteenth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the nineteenth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the twentieth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the twenty-first Se site, Se is bonded in a 4-coordinate geometry to two K, two Zr, and one Se atom. In the twenty-second Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the twenty-third Se site, Se is bonded in a 1-coordinate geometry to four K, one Zr, and one Se atom. In the twenty-fourth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. In the twenty-fifth Se site, Se is bonded in a 5-coordinate geometry to three K and two Zr atoms. In the twenty-sixth Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. There are one shorter (2.47 Å) and one longer (2.96 Å) Se–Se bond lengths. In the twenty-seventh Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the twenty-eighth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. In the twenty-ninth Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and one Se atom. In the thirtieth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the thirty-first Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the thirty-second Se site, Se is bonded in a 1-coordinate geometry to two K, one Zr, and two Se atoms. There are one shorter (2.41 Å) and one longer (2.89 Å) Se–Se bond lengths. In the thirty-third Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.45 Å. In the thirty-fourth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.39 Å. In the thirty-fifth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.47 Å. In the thirty-sixth Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. In the thirty-seventh Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. The Se–Se bond length is 2.47 Å. In the thirty-eighth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.41 Å. In the thirty-ninth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. In the fortieth Se site, Se is bonded in a 2-coordinate geometry to three K, one Zr, and one Se atom. In the forty-first Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.42 Å. In the forty-second Se site, Se is bonded in a 2-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.39 Å. In the forty-third Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the forty-fourth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. In the forty-fifth Se site, Se is bonded in a distorted trigonal bipyramidal geometry to three K and two Zr atoms. In the forty-sixth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. In the forty-seventh Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and two Se atoms. In the forty-eighth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. In the forty-ninth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.42 Å. In the fiftieth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. The Se–Se bond length is 2.40 Å. In the fifty-first Se site, Se is bonded in a 1-coordinate geometry to three K, one Zr, and two Se atoms. The Se–Se bond length is 2