Materials Data on K5Mo6IO29 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1683059· OSTI ID:1683059

K5Mo6O29I crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first 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 2.81–3.18 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.63–3.23 Å. In the third K site, K is bonded in a 4-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.71–3.13 Å. In the fourth 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 2.79–3.31 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.72–3.19 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.37 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.44 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.44 Å. There are twenty-nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the second O site, O is bonded in a distorted single-bond geometry to three K and one Mo atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two K and one Mo atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one I atom. The O–I bond length is 1.91 Å. In the fourteenth O site, O is bonded in a distorted trigonal pyramidal geometry to one K, two Mo, and one I atom. The O–I bond length is 1.91 Å. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one K, two Mo, and one I atom. The O–I bond length is 1.91 Å. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Mo and one I atom. The O–I bond length is 1.94 Å. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one I atom. The O–I bond length is 1.91 Å. In the eighteenth O site, O is bonded in a 3-coordinate geometry to two Mo and one I atom. The O–I bond length is 1.93 Å. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to two K atoms. In the twenty-sixth O site, O is bonded in a water-like geometry to two K atoms. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to two K atoms. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to two K atoms. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one K atom. I is bonded in an octahedral geometry to six O atoms.

• 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: 1683059
• Report Number(s): mp-1181060
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
I-K-Mo-O
K5Mo6IO29
crystal structure