Title: Materials Data on K24Zr18Se91 by Materials Project

Abstract

K24Zr18Se91 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.21–3.52 Å. In the second K site, K is bonded in a 6-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.34–4.00 Å. In the third K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.44–3.74 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 3.11–3.68 Å. In the fifth K site, K is bonded in a distorted hexagonal planar geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.48–3.63 Å. In the sixth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.25–3.68 Å. In the seventh K site, K is bonded in a 4-coordinate geometrymore » to five Se atoms. There are a spread of K–Se bond distances ranging from 3.30–3.92 Å. In the eighth K site, K is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.27–3.72 Å. In the ninth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.27–3.44 Å. In the tenth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.30–3.75 Å. In the eleventh K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.31–3.69 Å. In the twelfth K site, K is bonded to six Se atoms to form distorted KSe6 pentagonal pyramids that share an edgeedge with one ZrSe6 octahedra and an edgeedge with one ZrSe4 trigonal pyramid. There are a spread of K–Se bond distances ranging from 3.22–3.65 Å. In the thirteenth 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 3.28–3.78 Å. In the fourteenth 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 3.22–3.78 Å. In the fifteenth K site, K is bonded in a 5-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.29–3.87 Å. In the sixteenth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.20–3.70 Å. In the seventeenth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.18–3.44 Å. In the eighteenth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.15–3.71 Å. In the nineteenth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.24–3.63 Å. In the twentieth 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 3.26–3.84 Å. In the twenty-first K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.37–3.77 Å. In the twenty-second K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.20–3.78 Å. In the twenty-third K site, K is bonded in a 4-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.25–3.80 Å. In the twenty-fourth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.28–3.66 Å. There are eighteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted pentagonal pyramidal geometry to six Se atoms. There are a spread of Zr–Se bond distances ranging from 2.55–2.99 Å. In the second Zr site, Zr is bonded in a trigonal pyramidal geometry to four Se atoms. There are a spread of Zr–Se bond distances ranging from 2.43–2.63 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of Zr–Se bond distances ranging from 2.60–2.83 Å. In the fourth Zr site, Zr is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Zr–Se bond distances ranging from 2.60–2.66 Å. In the fifth Zr site, Zr is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Zr–Se bond distances ranging from 2.50–2.70 Å. In the sixth Zr site, Zr is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of Zr–Se bond distances ranging from 2.66–2.85 Å. In the seventh Zr site, Zr is bonded to four Se atoms to form corner-sharing ZrSe4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Zr–Se bond distances ranging from 2.52–2.59 Å. In the eighth Zr site, Zr is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of Zr–Se bond distances ranging from 2.61–2.99 Å. In the ninth Zr site, Zr is bonded to four Se atoms to form distorted ZrSe4 trigonal pyramids that share a cornercorner with one ZrSe6 octahedra and an edgeedge with one KSe6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 70°. There are a spread of Zr–Se bond distances ranging from 2.46–2.62 Å. In the tenth Zr site, Zr is bonded in a tetrahedral geometry to four Se atoms. There are a spread of Zr–Se bond distances ranging from 2.48–2.64 Å. In the eleventh Zr site, Zr is bonded to five Se atoms to form a mixture of distorted face and corner-sharing ZrSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Zr–Se bond distances ranging from 2.52–2.70 Å. In the twelfth Zr site, Zr is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of Zr–Se bond distances ranging from 2.47–2.90 Å. In the thirteenth Zr site, Zr is bonded to six Se atoms to form distorted ZrSe6 octahedra that share a cornercorner with one ZrSe4 tetrahedra, a faceface with one ZrSe6 octahedra, and a faceface with one ZrSe5 trigonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.59–2.87 Å. In the fourteenth Zr site, Zr is bonded to six Se atoms to form distorted ZrSe6 octahedra that share a cornercorner with one ZrSe5 trigonal bipyramid, a cornercorner with one ZrSe4 trigonal pyramid, an edgeedge with one KSe6 pentagonal pyramid, and a faceface with one ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.45–2.93 Å. In the fifteenth Zr site, Zr is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of Zr–Se bond distances ranging from 2.66–3.02 Å. In the sixteenth Zr site, Zr is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Zr–Se bond distances ranging from 2.60–2.69 Å. In the seventeenth Zr site, Zr is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of Zr–Se bond distances ranging from 2.61–3.12 Å. In the eighteenth Zr site, Zr is bonded in a distorted trigonal bipyramidal geometry to five Se atoms. There are a spread of Zr–Se bond distances ranging from 2.46–2.77 Å. There are ninety-one inequivalent Se sites. In the first 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 2.43 Å. In the second Se site, Se is bonded in a 2-coordinate geometry to one K, one Zr, and two Se atoms. There are one shorter (2.47 Å) and one longer (2.90 Å) Se–Se bond lengths. In the third Se site, Se is bonded in a 1-coordinate geometry to two Zr and one Se atom. The Se–Se bond length is 2.45 Å. In the fourth Se site, Se is bonded in a 4-coordinate geometry to two K, one Zr, and one Se atom. The Se–Se bond length is 2.53 Å. In the fifth Se site, Se is bonded in a 4-coordinate geometry to two K and two Zr atoms. In the sixth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one K and three Zr atoms. In the seventh Se site, Se is bonded in a distorted rectangular see-saw-like geometry to three K and one Se atom. The Se–Se bond length is 2.35 Å. In the eighth Se site, Se is bonded in a 2-coordinate geometry to one K, one Zr, and two Se atoms. There are one shorter (2.39 Å) and one longer (3.07 Å) Se–Se bond lengths. In the ninth Se site, Se is bonded in a 1-coordinate geometry to one K, one Zr, and two Se atoms. The Se–Se bond length is 2.57 Å. In the tenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to two K, one Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the eleventh Se site, Se is bonded in a 3-coordinate geometry to two K and one Se atom. The Se–Se bond length is 2.31 Å. In the twelfth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to two K and two Zr atoms. In the thirteenth Se site, Se is bonded in a distorted T-shaped geometry to one K and two Se atoms. The Se–Se bond length is 2.38 Å. In the fourteenth Se site, Se is bonded in a 4-coordinate geometry to two K and two Se atoms. There are one shorter (2.40 Å) and one longer (2.76 Å) Se–Se bond lengths. In the fifteenth Se site, Se is bonded in a distorted see-saw-like geometry to three K and one Se atom. In the sixteenth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the seventeenth Se site, Se is bonded in a distorted bent 150 degrees geometry to two Zr and one Se atom. In the eighteenth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to one K and two Se atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Se–Se bond lengths. In the nineteenth Se site, Se is bonded in a 1-coordinate geometry to one K, one Zr, and one Se atom. The Se–Se bond length is 2.41 Å. In the twentieth Se site, Se is bonded in a 2-coordinate geometry to one K, one Zr, and one Se atom. In the twenty-first Se site, Se is bonded in a distorted tetrahedral geometry to two K and two Se atoms. The Se–Se bond length is 2.33 Å. In the twenty-second Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and one Se atom. The Se–Se bond length is 2.61 Å. In the twenty-third Se site, Se is bonded in a 3-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.79 Å. In the twenty-fourth Se site, Se is bonded in a 3-coordinate geometry to two Zr and one Se atom. In the twenty-fifth Se site, Se is bonded in a 4-coordinate geometry to two K and two Se atoms. There are one shorter (2.28 Å) and one longer (2.56 Å) Se–Se bond lengths. In the twenty-sixth Se site, Se is bonded to two K and two Se atoms to form distorted edge-sharing SeK2Se2 tetrahedra. There are one shorter (2.40 Å) and one longer (2.43 Å) Se–Se bond lengths. In the twenty-seventh Se site, Se is bonded in a 4-coordinate geometry to two K, one Zr, and one Se atom. The Se–Se bond length is 2.48 Å. In the twenty-eighth Se site, Se is bonded in a distorted single-bond geometry to one Zr and one Se atom. The Se–Se bond length is 2.41 Å. In the twenty-ninth Se site, Se is bonded in a rectangular see-saw-like geometry to one K and three Zr atoms. In the thirtieth Se site, Se is bonded in a distorted single-bond geometry to two K and one Zr atom. In the thirty-first Se site, Se is bonded in a 4-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 3.16 Å. In the thirty-second Se site, Se is bonded in a 3-coordinate geometry to one K, one Zr, and one Se atom. In the thirty-third Se site, Se is bonded in a 1-coordinate geometry to two K and two Se atoms. The Se–Se bond length is 2.27 Å. In the thirty-fourth Se site, Se is bonded in a distorted see-saw-like geometry to three K and one Se atom. The Se–Se bond length is 2.38 Å. In the thirty-fifth Se site, Se is bonded in a 5-coordinate geometry to t« less

Authors:

The Materials Project

Publication Date:

Mon Nov 04 00:00:00 EST 2013

Other Number(s):

mp-685416

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; K24Zr18Se91; K-Se-Zr

OSTI Identifier:

1284173

DOI:

https://doi.org/10.17188/1284173