Materials Data on SmH13C8N6O13 by Materials Project

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

DOI:https://doi.org/10.17188/1692589· OSTI ID:1692589

SmC6H10(NO4)3CH3C(O)N3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four triazole hydrate molecules and one SmC6H10(NO4)3 sheet oriented in the (0, 0, 1) direction. In the SmC6H10(NO4)3 sheet, Sm3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Sm–N bond length is 2.67 Å. There are a spread of Sm–O bond distances ranging from 2.37–2.62 Å. There are six inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.32 Å) C–O bond length. In the fourth C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fifth C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.36 Å. In the sixth C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.36 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to two N3- atoms. There is one shorter (1.31 Å) and one longer (1.34 Å) N–N bond length. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one C+3.50+, one N3-, and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to one Sm3+, one C+3.50+, and one N3- atom. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C+3.50+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C+3.50+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one C+3.50+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C+3.50+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+3.50+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one C+3.50+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ 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: 1692589
• Report Number(s): mp-1210344
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-N-O-Sm
SmH13C8N6O13
crystal structure