Materials Data on K11B62 by Materials Project

Abstract

K11B62 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eleven inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to twenty B atoms. There are a spread of K–B bond distances ranging from 3.02–3.23 Å. In the second K site, K is bonded in a 6-coordinate geometry to twenty B atoms. There are a spread of K–B bond distances ranging from 3.08–3.19 Å. In the third K site, K is bonded in a 10-coordinate geometry to twenty-two B atoms. There are a spread of K–B bond distances ranging from 3.00–3.25 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to twenty-four B atoms. There are a spread of K–B bond distances ranging from 3.09–3.16 Å. In the fifth K site, K is bonded in a 12-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.11 Å) and eight longer (3.13 Å) K–B bond lengths. In the sixth K site, K is bonded in a 8-coordinate geometry to twenty-four B atoms. There are a spread of K–B bond distances ranging from 3.11–3.13 Å. In the seventh K site, K is bonded in a 12-coordinate geometry to twenty-four B atoms. There are a spread of K–B bond distances ranging from 3.11–3.14 Å. In the eighth K site, K is bonded in a 12-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.11 Å) and eight longer (3.13 Å) K–B bond lengths. In the ninth K site, K is bonded in a 12-coordinate geometry to twenty-four B atoms. There are a spread of K–B bond distances ranging from 3.08–3.15 Å. In the tenth K site, K is bonded in a 10-coordinate geometry to twenty-two B atoms. There are a spread of K–B bond distances ranging from 3.00–3.24 Å. In the eleventh K site, K is bonded in a 8-coordinate geometry to twenty B atoms. There are a spread of K–B bond distances ranging from 3.08–3.17 Å. There are forty-seven inequivalent B sites. In the first B site, B is bonded in a 2-coordinate geometry to four equivalent K and four B atoms. There are a spread of B–B bond distances ranging from 1.58–1.91 Å. In the second B site, B is bonded in a 2-coordinate geometry to four equivalent K and four B atoms. There are a spread of B–B bond distances ranging from 1.61–1.87 Å. In the third B site, B is bonded in a 1-coordinate geometry to four K and four B atoms. There are a spread of B–B bond distances ranging from 1.65–1.81 Å. In the fourth B site, B is bonded in a 4-coordinate geometry to four equivalent K and four B atoms. All B–B bond lengths are 1.67 Å. In the fifth B site, B is bonded in a 8-coordinate geometry to four K and four B atoms. There is one shorter (1.74 Å) and two longer (1.83 Å) B–B bond length. In the sixth B site, B is bonded in a 5-coordinate geometry to four equivalent K and five B atoms. There is one shorter (1.75 Å) and four longer (1.76 Å) B–B bond length. In the seventh B site, B is bonded in a 9-coordinate geometry to four K and five B atoms. There is one shorter (1.66 Å) and two longer (1.84 Å) B–B bond length. In the eighth B site, B is bonded in a 9-coordinate geometry to four equivalent K and five B atoms. All B–B bond lengths are 1.80 Å. In the ninth B site, B is bonded in a 1-coordinate geometry to four equivalent K and five B atoms. There are a spread of B–B bond distances ranging from 1.68–1.81 Å. In the tenth B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. There is one shorter (1.69 Å) and two longer (1.82 Å) B–B bond length. In the eleventh B site, B is bonded in a 1-coordinate geometry to four equivalent K and five B atoms. All B–B bond lengths are 1.80 Å. In the twelfth B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. Both B–B bond lengths are 1.82 Å. In the thirteenth B site, B is bonded in a 1-coordinate geometry to four equivalent K and five B atoms. There is one shorter (1.68 Å) and four longer (1.80 Å) B–B bond length. In the fourteenth B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. There is one shorter (1.70 Å) and two longer (1.81 Å) B–B bond length. In the fifteenth B site, B is bonded in a 1-coordinate geometry to four equivalent K and five B atoms. All B–B bond lengths are 1.80 Å. In the sixteenth B site, B is bonded in a 1-coordinate geometry to four equivalent K and five B atoms. There is one shorter (1.69 Å) and four longer (1.80 Å) B–B bond length. In the seventeenth B site, B is bonded in a 1-coordinate geometry to four equivalent K and five B atoms. There is one shorter (1.79 Å) and three longer (1.80 Å) B–B bond length. In the eighteenth B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. There are a spread of B–B bond distances ranging from 1.70–1.81 Å. In the nineteenth B site, B is bonded in a 1-coordinate geometry to four equivalent K and five B atoms. There is one shorter (1.71 Å) and four longer (1.79 Å) B–B bond length. In the twentieth B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. There is one shorter (1.71 Å) and two longer (1.81 Å) B–B bond length. In the twenty-first B site, B is bonded in a 5-coordinate geometry to four equivalent K and five B atoms. All B–B bond lengths are 1.76 Å. In the twenty-second B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. Both B–B bond lengths are 1.81 Å. In the twenty-third B site, B is bonded in a 4-coordinate geometry to four K and four B atoms. There is one shorter (1.70 Å) and two longer (1.82 Å) B–B bond length. In the twenty-fourth B site, B is bonded in a 8-coordinate geometry to four equivalent K and four B atoms. There is two shorter (1.68 Å) and two longer (1.69 Å) B–B bond length. In the twenty-fifth B site, B is bonded in a 4-coordinate geometry to four K and four B atoms. Both B–B bond lengths are 1.82 Å. In the twenty-sixth B site, B is bonded in a 5-coordinate geometry to four equivalent K and five B atoms. There are a spread of B–B bond distances ranging from 1.68–1.76 Å. In the twenty-seventh B site, B is bonded in a 9-coordinate geometry to four K and five B atoms. There is one shorter (1.68 Å) and two longer (1.83 Å) B–B bond length. In the twenty-eighth B site, B is bonded in a 2-coordinate geometry to four equivalent K and four B atoms. There is one shorter (1.61 Å) and two longer (1.88 Å) B–B bond length. In the twenty-ninth B site, B is bonded in a 9-coordinate geometry to four K and five B atoms. Both B–B bond lengths are 1.83 Å. In the thirtieth B site, B is bonded in a 2-coordinate geometry to four K and four B atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) B–B bond length. In the thirty-first B site, B is bonded in a 2-coordinate geometry to four K and four B atoms. There are a spread of B–B bond distances ranging from 1.57–1.92 Å. In the thirty-second B site, B is bonded in a 4-coordinate geometry to four K and four B atoms. There is one shorter (1.73 Å) and one longer (1.75 Å) B–B bond length. In the thirty-third B site, B is bonded in a 9-coordinate geometry to four K and five B atoms. There is one shorter (1.66 Å) and one longer (1.84 Å) B–B bond length. In the thirty-fourth B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. The B–B bond length is 1.69 Å. In the thirty-fifth B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. The B–B bond length is 1.70 Å. In the thirty-sixth B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. There is one shorter (1.71 Å) and two longer (1.81 Å) B–B bond length. In the thirty-seventh B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. There are a spread of B–B bond distances ranging from 1.71–1.81 Å. In the thirty-eighth B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. The B–B bond length is 1.71 Å. In the thirty-ninth B site, B is bonded in a 1-coordinate geometry to four K and four B atoms. The B–B bond length is 1.67 Å. In the fortieth B site, B is bonded in a 9-coordinate geometry to four K and five B atoms. The B–B bond length is 1.68 Å. In the forty-first B site, B is bonded in a 5-coordinate geometry to four equivalent K and five B atoms. In the forty-second B site, B is bonded in a 4-coordinate geometry to four K and four B atoms. In the forty-third B site, B is bonded in a 4-coordinate geometry to four K and four B atoms. The B–B bond length is 1.59 Å. In the forty-fourth B site, B is bonded in a 2-coordinate geometry to four equivalent K and four B atoms. In the forty-fifth B site, B is bonded in a 9-coordinate geometry to four K and five B atoms. In the forty-sixth B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. The B–B bond length is 1.71 Å. In the forty-seventh B site, B is bonded in a 1-coordinate geometry to four K and five B atoms. The B–B bond length is 1.80 Å.