Materials Data on Na4NiMo6(H19O20)2 by Materials Project

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

DOI:https://doi.org/10.17188/1720900· OSTI ID:1720900

Na4Mo6Ni(H19O20)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na4Mo6Ni(H19O20)2 sheet oriented in the (0, 0, 1) direction. 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 2.36–2.47 Å. In the second Na site, Na is bonded to six O atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.53 Å. There are three 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 1.75–2.29 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 1.75–2.26 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 1.74–2.28 Å. Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 2.05–2.08 Å. There are nineteen 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 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.78 Å) H–O bond length. In the fourth 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 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 0.98 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 0.97 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eleventh 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 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 two O atoms. There is one shorter (0.99 Å) and one longer (1.71 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fifteenth 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 sixteenth 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 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 0.99 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Mo, one Ni, and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to two Mo, one Ni, and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to two Mo, one Ni, and one H atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Mo and two H atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one H atom. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fifteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the sixteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to one Na and two H atoms. In the eighteenth O site, O is bonded in a water-like geometry to one Na and two H atoms. In the nineteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to one Na and two H 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: 1720900
• Report Number(s): mp-1195146
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Mo-Na-Ni-O
Na4NiMo6(H19O20)2
crystal structure