Materials Data on Na2V9MoH35(N2O19)2 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1758931· OSTI ID:1758931

(Na(H2O)5)2V9MoO28(NH4)3NH3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ammonia molecule, three ammonium molecules, one Na(H2O)5 cluster, and one V9MoO28 cluster. In the Na(H2O)5 cluster, there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. In the second Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.48 Å. There are twenty 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 0.99 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 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 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 0.98 Å. In the fourteenth 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 fifteenth 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 sixteenth 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 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 0.99 Å. In the nineteenth 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 twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fifth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the V9MoO28 cluster, there are nine inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.32 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.67–2.25 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.42 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.38 Å. In the fifth V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.12 Å. In the sixth V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.12 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.34 Å. In the eighth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.47 Å. In the ninth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.66–2.31 Å. Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.33 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded to six V atoms to form distorted edge-sharing OV6 octahedra. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two V and one Mo atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eleventh O site, O is bonded in a single-bond geometry to one V atom. In the twelfth O site, O is bonded in a water-like geometry to two V atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one V atom. In the fifteenth O site, O is bonded in a single-bond geometry to one V atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one V atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one V and one Mo atom. In the twenty-first O site, O is bonded in a trigonal non-coplanar geometry to two V and one Mo atom. In the twenty-second O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twenty-fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the twenty-sixth O site, O is bonded to five V and one Mo atom to form edge-sharing OV5Mo octahedra. In the twenty-seventh O site, O is bonded in a single-bond geometry to one V atom. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to one V 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: 1758931
• Report Number(s): mp-1173851
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Mo-N-Na-O-V
Na2V9MoH35(N2O19)2
crystal structure