Materials Data on Mo12PH13O40 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1754244· OSTI ID:1754244

(PMo12O40)2(H2)13 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-six hydrogen molecules and two PMo12O40 clusters. In each PMo12O40 cluster, there are twelve inequivalent Mo+5.17+ sites. In the first Mo+5.17+ site, Mo+5.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–1.97 Å. In the second Mo+5.17+ site, Mo+5.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–1.97 Å. In the third Mo+5.17+ site, Mo+5.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–1.97 Å. In the fourth Mo+5.17+ site, Mo+5.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–1.98 Å. In the fifth Mo+5.17+ site, Mo+5.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–1.98 Å. In the sixth Mo+5.17+ site, Mo+5.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–1.97 Å. In the seventh Mo+5.17+ site, Mo+5.17+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.47 Å. In the eighth Mo+5.17+ site, Mo+5.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–1.99 Å. In the ninth Mo+5.17+ site, Mo+5.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–1.98 Å. In the tenth Mo+5.17+ site, Mo+5.17+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.47 Å. In the eleventh Mo+5.17+ site, Mo+5.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–1.97 Å. In the twelfth Mo+5.17+ site, Mo+5.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–1.98 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.55 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.17+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.17+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.17+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.17+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.17+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.17+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo+5.17+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.17+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.17+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.17+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.17+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.17+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.17+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.17+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.17+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.17+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.17+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.17+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.17+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.17+ atoms. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one Mo+5.17+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.17+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.17+ atoms. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.17+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.17+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.17+ atoms. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.17+ atom. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.17+ atoms. In the thirty-first O2- site, O2- is bonded in a single-bond geometry to one Mo+5.17+ atom. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.17+ atoms. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to one Mo+5.17+ atom. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.17+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.17+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.17+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.17+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.17+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.17+ atoms. In the fortieth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.17+ 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: 1754244
• Report Number(s): mp-1212469
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Mo-O-P
Mo12PH13O40
crystal structure