Materials Data on K4Mo6Se2O33 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1742719· OSTI ID:1742719

K4Mo6Se2O33 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.80–3.37 Å. In the second K site, K is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.81–2.86 Å. In the third 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 2.73–3.44 Å. In the fourth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.74–3.04 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 1.73–2.40 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 1.73–2.39 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 1.73–2.39 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 1.73–2.39 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 1.72–2.35 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 1.72–2.34 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. There are thirty-three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the fifth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to three Mo atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Se atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Se atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one K, one Mo, and one Se atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one K, one Mo, and one Se atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one K and two O atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) O–O bond length. In the twentieth O site, O is bonded in a distorted L-shaped geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one K and one O atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one K and one O atom. In the twenty-third O site, O is bonded in a single-bond geometry to one O atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to two K and one Mo atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to two K and one Mo atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the twenty-ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirtieth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-first O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-second O site, O is bonded in a single-bond geometry to one Mo 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: 1742719
• Report Number(s): mp-1225158
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Mo-O-Se
K4Mo6Se2O33
crystal structure