Materials Data on K6Rh2(C4O11)3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1743913· OSTI ID:1743913

K6Rh2(C4O11)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 2.75–3.27 Å. In the second 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 2.71–3.11 Å. In the third K site, K is bonded to six O atoms to form distorted KO6 pentagonal pyramids that share a cornercorner with one RhO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of K–O bond distances ranging from 2.69–3.05 Å. In the fourth 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 2.72–3.26 Å. In the fifth 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 2.75–3.18 Å. In the sixth 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 2.77–3.05 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one KO6 pentagonal pyramid. There are a spread of Rh–O bond distances ranging from 2.03–2.05 Å. In the second Rh site, Rh is bonded in an octahedral geometry to six O atoms. There are a spread of Rh–O bond distances ranging from 2.03–2.06 Å. There are twelve 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 (1.25 Å) and one longer (1.29 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 (1.29 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 (1.23 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 (1.23 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 (1.31 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 (1.31 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 (1.31 Å) C–O bond length. In the twelfth C site, C is bonded in a 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. There are thirty-three 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 distorted single-bond geometry to one K and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two K, one Rh, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two K, one Rh, and one C atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one K, one Rh, and one C atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one K, one Rh, and one C atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one K, one Rh, and one C atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K, one Rh, and one C atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Rh, and one C atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Rh, and one C atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two K and one C atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two K and one C atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one K, one Rh, and one C atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one K, one Rh, 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 1-coordinate geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.31 Å) and one longer (1.32 Å) O–O bond length. In the twenty-fifth O site, O is bonded in a water-like geometry to two K atoms. In the twenty-sixth O site, O is bonded in an L-shaped geometry to two K atoms. In the twenty-seventh O site, O is bonded in a distorted T-shaped geometry to two K and one O atom. The O–O bond length is 1.24 Å. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to two K and one O atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one K and one O atom. In the thirtieth O site, O is bonded in a distorted L-shaped geometry to one K and one O atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one Rh and one C atom. In the thirty-second O site, O is bonded in a bent 120 degrees geometry to one Rh and one C atom. In the thirty-third O site, O is bonded in a single-bond geometry to one O atom.

• 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: 1743913
• Report Number(s): mp-1227271
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-K-O-Rh
K6Rh2(C4O11)3
crystal structure