Materials Data on Na4CrH6ClO7 by Materials Project

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

DOI:https://doi.org/10.17188/1675792· OSTI ID:1675792

Na4CrH6O7Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 10-coordinate geometry to four H1+, five O2-, and one Cl1- atom. There are a spread of Na–H bond distances ranging from 2.54–2.60 Å. There are a spread of Na–O bond distances ranging from 2.36–2.59 Å. The Na–Cl bond length is 2.72 Å. In the second Na1+ site, Na1+ is bonded in a 10-coordinate geometry to four H1+ and six O2- atoms. There are a spread of Na–H bond distances ranging from 2.52–2.61 Å. There are a spread of Na–O bond distances ranging from 2.38–2.59 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two H1+, five O2-, and one Cl1- atom. There are one shorter (2.48 Å) and one longer (2.56 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.35–2.52 Å. The Na–Cl bond length is 2.88 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.50 Å. Cr5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Na1+ and 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 two Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and 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 Na1+ and one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cr5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cr5+, and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two Na1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cr5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cr5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Cr5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Cr5+, and one H1+ atom. Cl1- is bonded in a distorted L-shaped geometry to two Na1+ 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: 1675792
• Report Number(s): mp-1221392
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Cr-H-Na-O
Na4CrH6ClO7
crystal structure