Materials Data on K7Mo12H31Pt2O59 by Materials Project

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

DOI:https://doi.org/10.17188/1727712· OSTI ID:1727712

K7Mo12Pt2H31O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first 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 2.78–3.13 Å. In the second 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 2.76–3.14 Å. In the third 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 2.78–3.02 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.92 Å. There are a spread of K–O bond distances ranging from 2.73–2.97 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 2.69–3.41 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 2.69–3.18 Å. In the seventh 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 2.61–3.32 Å. There are twelve 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 1.73–2.41 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 1.73–2.35 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 1.73–2.37 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 1.74–2.27 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 1.74–2.31 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 1.75–2.31 Å. In the seventh 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 1.75–2.33 Å. In the eighth 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 1.75–2.32 Å. In the ninth 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 1.73–2.37 Å. In the tenth 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 1.73–2.38 Å. In the eleventh 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 1.74–2.36 Å. In the twelfth 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 1.74–2.36 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.01–2.05 Å. In the second Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.01–2.07 Å. There are thirty-one 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 0.98 Å. In the second 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 third 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 fourth 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 fifth 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 sixth 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 seventh 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 eighth 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 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 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 O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the sixteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the seventeenth 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 eighteenth 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 nineteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.49 Å) H–O bond length. In the twentieth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.52 Å) H–O bond length. In the twenty-first 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 twenty-second 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 twenty-third 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 twenty-fourth 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 twenty-fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-sixth 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 twenty-seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.53 Å) H–O bond length. In the twenty-eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the twenty-ninth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.46 Å) H–O bond length. In the thirtieth 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 thirty-first H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.98 Å. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the second O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the third O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Mo, one Pt, and one H atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the tenth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the eleventh O site, O is bonded in a single-bond geometry to two K and one Mo atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the fifteenth O site, O is bonded in a water-like geometry to two K and two H atoms. In the sixteenth O site, O is bonded in a water-like geometry to two K and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to two Mo atoms. In the eighteenth O site, O is bonded in a water-like geometry to two Mo atoms. In the nineteenth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-third O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the twenty-fourth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Mo, and one H atom. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Mo, and one H atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the thirty-third O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the thirty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-seventh O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-ninth O site, O is bonded in a water-like geometry to one K and two H atoms. In the fortieth O site, O is bonded in a water-like geometry to one K and two H atoms. In the forty-first O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the forty-second O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the forty-fifth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the forty-sixth O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the forty-seventh O site, O is bonded in a distorted water-like geometry to one K and two H atoms. In the forty-eighth O site, O is bonded in a water-like geometry to one K and two H atoms. In the forty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the fiftieth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo 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: 1727712
• Report Number(s): mp-1225875
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-K-Mo-O-Pt
K7Mo12H31Pt2O59
crystal structure