Materials Data on K12Al4H16(C8O21)3 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1717534· OSTI ID:1717534

K12Al4H16(C8O21)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.81–3.26 Å. In the second K site, K is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.77–3.29 Å. In the third K site, K is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.76–3.29 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.76–3.28 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.65–3.24 Å. In the sixth K site, K is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.65–3.23 Å. In the seventh K site, K is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.65–3.24 Å. In the eighth K site, K is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.65–3.23 Å. In the ninth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.23 Å. In the tenth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.23 Å. In the eleventh K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.72–3.36 Å. In the twelfth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.20 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in an octahedral geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.89–1.95 Å. In the second Al site, Al is bonded in an octahedral geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the third Al site, Al is bonded in an octahedral geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the fourth Al site, Al is bonded in an octahedral geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. There are twenty-four inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the eighth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the ninth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the tenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the eleventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the twelfth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the thirteenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourteenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifteenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the sixteenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the seventeenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the eighteenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the nineteenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the twentieth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the twenty-first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the twenty-second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the twenty-third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the twenty-fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the fifth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the sixth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the eighth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the ninth 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 tenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the eleventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the twelfth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are sixty-two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one K, one Al, and one C atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one K, one Al, and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one K, one Al, and one C atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K, one Al, and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the thirteenth O site, O is bonded in a single-bond geometry to one H atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one H atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two H atoms. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one H atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one Al, and one C atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one Al, and one C atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one Al, and one C atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one Al, and one C atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to two K and one H atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to two K and one H atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to two K and one H atom. In the twenty-eighth O site, O is bonded in a single-bond geometry to two K and one H atom. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one Al, and one C atom. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one Al, and one C atom. In the thirty-first O site, O is bonded in a distorted bent 120 degrees geometry to two K, one Al, and one C atom. In the thirty-second O site, O is bonded in a 2-coordinate geometry to two K, one Al, and one C atom. In the thirty-third O site, O is bonded in a distorted single-bond geometry to four K and one C atom. In the thirty-fourth O site, O is bonded

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1717534
• Report Number(s): mp-1225343
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-C-H-K-O
K12Al4H16(C8O21)3
crystal structure