Materials Data on MgCrH3(CO3)2 by Materials Project

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

DOI:https://doi.org/10.17188/1679284· OSTI ID:1679284

(MgCrH2(CO3)2)2H2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two dihydrogen molecules and one MgCrH2(CO3)2 sheet oriented in the (1, 0, 0) direction. In the MgCrH2(CO3)2 sheet, Mg2+ is bonded in a 4-coordinate geometry to one H1+ and four O2- atoms. The Mg–H bond length is 2.44 Å. There are a spread of Mg–O bond distances ranging from 1.93–2.07 Å. Cr3+ is bonded in a distorted trigonal bipyramidal geometry to one H1+ and four O2- atoms. The Cr–H bond length is 1.65 Å. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.34 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.36 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Mg2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cr3+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one C2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cr3+, and one C2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one C2+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Mg2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Cr3+, and one C2+ 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: 1679284
• Report Number(s): mp-1210937
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cr-H-Mg-O
MgCrH3(CO3)2
crystal structure