Title: Materials Data on K4(BSe)9 by Materials Project

Abstract

K4(BSe)9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one B+0.33- and seven Se+0.11- atoms. The K–B bond length is 3.35 Å. There are a spread of K–Se bond distances ranging from 3.33–3.89 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to five Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.20–3.66 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.76 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.17–3.67 Å. In the fifth K1+ site, K1+ is bonded to six Se+0.11- atoms to form distorted edge-sharing KSe6 pentagonal pyramids. There are a spread of K–Se bond distances ranging from 3.36–3.54 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to one B+0.33- and seven Se+0.11- atoms. The K–B bond length is 3.37 Å. There are amore » spread of K–Se bond distances ranging from 3.40–4.09 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to two B+0.33- and seven Se+0.11- atoms. Both K–B bond lengths are 3.54 Å. There are a spread of K–Se bond distances ranging from 3.36–3.98 Å. In the eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to one B+0.33- and six Se+0.11- atoms. The K–B bond length is 3.40 Å. There are a spread of K–Se bond distances ranging from 3.36–3.69 Å. In the ninth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.68 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to six Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.99 Å. In the eleventh K1+ site, K1+ is bonded to seven Se+0.11- atoms to form a mixture of distorted corner and face-sharing KSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of K–Se bond distances ranging from 3.29–3.94 Å. In the twelfth K1+ site, K1+ is bonded in a 3-coordinate geometry to two B+0.33- and seven Se+0.11- atoms. There are one shorter (3.53 Å) and one longer (3.56 Å) K–B bond lengths. There are a spread of K–Se bond distances ranging from 3.35–4.03 Å. In the thirteenth K1+ site, K1+ is bonded to six Se+0.11- atoms to form KSe6 octahedra that share a cornercorner with one KSe7 pentagonal bipyramid, an edgeedge with one KSe6 pentagonal pyramid, and a faceface with one KSe7 pentagonal bipyramid. There are a spread of K–Se bond distances ranging from 3.32–3.60 Å. In the fourteenth K1+ site, K1+ is bonded in a 2-coordinate geometry to five Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.15–3.71 Å. In the fifteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to one B+0.33- and seven Se+0.11- atoms. The K–B bond length is 3.35 Å. There are a spread of K–Se bond distances ranging from 3.32–3.85 Å. In the sixteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to one B+0.33- and six Se+0.11- atoms. The K–B bond length is 3.43 Å. There are a spread of K–Se bond distances ranging from 3.37–3.70 Å. In the seventeenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.18–3.40 Å. In the eighteenth K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to one B+0.33- and seven Se+0.11- atoms. The K–B bond length is 3.36 Å. There are a spread of K–Se bond distances ranging from 3.40–4.00 Å. In the nineteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to one B+0.33- and seven Se+0.11- atoms. The K–B bond length is 3.37 Å. There are a spread of K–Se bond distances ranging from 3.39–4.09 Å. In the twentieth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.77 Å. In the twenty-first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.84 Å. In the twenty-second K1+ site, K1+ is bonded in a 2-coordinate geometry to five Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.20–3.63 Å. In the twenty-third K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to one B+0.33- and seven Se+0.11- atoms. The K–B bond length is 3.38 Å. There are a spread of K–Se bond distances ranging from 3.38–4.01 Å. In the twenty-fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.34–3.80 Å. There are fifty-four inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. The B–Se bond length is 2.02 Å. In the second B+0.33- site, B+0.33- is bonded in a distorted trigonal planar geometry to one K1+ and three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.90–1.99 Å. In the third B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.91–2.01 Å. In the fourth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.77–1.80 Å. The B–Se bond length is 2.01 Å. In the fifth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.91–2.01 Å. In the sixth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.76–1.82 Å. The B–Se bond length is 2.02 Å. In the seventh B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.76–1.79 Å. The B–Se bond length is 2.01 Å. In the eighth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.92–2.00 Å. In the ninth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There is two shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. The B–Se bond length is 2.02 Å. In the tenth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. The B–Se bond length is 2.02 Å. In the eleventh B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to one K1+ and three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.90–2.01 Å. In the twelfth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.77–1.80 Å. The B–Se bond length is 2.03 Å. In the thirteenth B+0.33- site, B+0.33- is bonded in a distorted trigonal planar geometry to two K1+ and three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.93–1.99 Å. In the fourteenth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.92–2.00 Å. In the fifteenth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to two K1+ and three Se+0.11- atoms. There is one shorter (1.90 Å) and two longer (1.98 Å) B–Se bond length. In the sixteenth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.77–1.79 Å. The B–Se bond length is 2.01 Å. In the seventeenth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. There is two shorter (1.77 Å) and two longer (1.80 Å) B–B bond length. The B–Se bond length is 2.01 Å. In the eighteenth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.77–1.80 Å. The B–Se bond length is 2.02 Å. In the nineteenth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.76–1.80 Å. The B–Se bond length is 2.02 Å. In the twentieth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.92–2.00 Å. In the twenty-first B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There is one shorter (1.77 Å) and two longer (1.80 Å) B–B bond length. The B–Se bond length is 2.01 Å. In the twenty-second B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to one K1+ and three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.91–2.01 Å. In the twenty-third B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There is one shorter (1.77 Å) and one longer (1.81 Å) B–B bond length. The B–Se bond length is 2.02 Å. In the twenty-fourth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There is one shorter (1.78 Å) and two longer (1.79 Å) B–B bond length. The B–Se bond length is 2.02 Å. In the twenty-fifth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There is two shorter (1.78 Å) and one longer (1.80 Å) B–B bond length. The B–Se bond length is 2.02 Å. In the twenty-sixth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. There is one shorter (1.77 Å) and two longer (1.78 Å) B–B bond length. The B–Se bond length is 2.01 Å. In the twenty-seventh B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. The B–Se bond length is 2.02 Å. In the twenty-eighth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.76–1.80 Å. The B–Se bond length is 2.02 Å. In the twenty-ninth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.76–1.82 Å. The B–Se bond length is 2.02 Å. In the thirtieth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There is one shorter (1.78 Å) and one longer (1.80 Å) B–B bond length. The B–Se bond length is 2.01 Å. In the thirty-first B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. The B–B bond length is 1.77 Å. The B–Se bond length is 2.01 Å. In the thirty-second B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. The B–B bond length is 1.77 Å. The B–Se bond length is 2.02 Å. In the thirty-third B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.92–2.00 Å. In the thirty-fourth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. There is one shorter (1.77 Å) and one longer (1.78 Å) B–B bond length. The B–Se bond length is 2.02 Å. In the thirty-fifth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. The B–B bond length is 1.76 Å. The B–Se bond length is 2.02 Å. In the thirty-sixth B+0.33- site,« less

Authors:

The Materials Project

Publication Date:

Fri Aug 16 00:00:00 EDT 2019

Other Number(s):

mp-680747

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; K4(BSe)9; B-K-Se

OSTI Identifier:

1283726

DOI:

https://doi.org/10.17188/1283726