Materials Data on NaMgAlH18(C2O7)3 by Materials Project

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

DOI:https://doi.org/10.17188/1747633· OSTI ID:1747633

Mg(H2O)6NaAlH6(C2O5)3 crystallizes in the trigonal P3c1 space group. The structure is two-dimensional and consists of six magnesium;hexahydrate molecules and two NaAlH6(C2O5)3 sheets oriented in the (0, 0, 1) direction. In each NaAlH6(C2O5)3 sheet, Na1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.41 Å. Al3+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Al–O bond length. There are six inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the sixth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are six 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 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 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C3+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C3+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one C3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C3+ 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: 1747633
• Report Number(s): mp-1198421
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-C-H-Mg-Na-O
NaMgAlH18(C2O7)3
crystal structure