Materials Data on V3S2NO12 by Materials Project

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

DOI:https://doi.org/10.17188/1693100· OSTI ID:1693100

(V3(SO6)2)2N2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and two V3(SO6)2 clusters. In each V3(SO6)2 cluster, there are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–1.95 Å. In the second V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.30 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.01 Å. In the fourth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–1.95 Å. In the fifth V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.33 Å. In the sixth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.01 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.53–1.59 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.53–1.59 Å. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.53–1.59 Å. In the fourth S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.53–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S2+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S2+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one S2+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one S2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S2+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one S2+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted L-shaped geometry to two V5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted L-shaped geometry to two V5+ 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: 1693100
• Report Number(s): mp-1202363
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
N-O-S-V
V3S2NO12
crystal structure