Materials Data on K2B10H13O2 by Materials Project

Abstract

K2B10H13O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to six H and one O atom. There are a spread of K–H bond distances ranging from 2.73–2.92 Å. The K–O bond length is 2.86 Å. In the second K site, K is bonded in a 11-coordinate geometry to nine H and two O atoms. There are a spread of K–H bond distances ranging from 2.74–3.06 Å. There are one shorter (3.04 Å) and one longer (3.25 Å) K–O bond lengths. There are ten inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the third B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the fifth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.73 Å. The B–H bond length is 1.21 Å. In the seventh B site, B is bonded in a single-bond geometry to one B and one H atom. The B–B bond length is 1.73 Å. The B–H bond length is 1.22 Å. In the eighth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.72 Å. The B–H bond length is 1.20 Å. In the ninth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.72 Å. The B–H bond length is 1.21 Å. In the tenth B site, B is bonded in a 5-coordinate geometry to five B atoms. The B–B bond length is 1.69 Å. There are thirteen inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two equivalent K and one B atom. In the second H site, H is bonded in a distorted water-like geometry to one K and one B atom. In the third H site, H is bonded in a distorted single-bond geometry to two equivalent K and one B atom. In the fourth H site, H is bonded in a single-bond geometry to one K and one B atom. In the fifth H site, H is bonded in a distorted single-bond geometry to two K and one B atom. In the sixth H site, H is bonded in a distorted single-bond geometry to two K and one B atom. In the seventh H site, H is bonded in a distorted single-bond geometry to one K and one B atom. In the eighth H site, H is bonded in a distorted single-bond geometry to two equivalent K and one B atom. In the ninth H site, H is bonded in a single-bond geometry to one K and one B atom. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.97 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two K and two H atoms. In the second O site, O is bonded in a water-like geometry to one K and two H atoms.