Materials Data on K2CrH5C4S4N4O3 by Materials Project

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

DOI:https://doi.org/10.17188/1655023· OSTI ID:1655023

K2CrC4N4H5S4O3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to four S2- and two O2- atoms. There are a spread of K–S bond distances ranging from 3.38–3.51 Å. There are one shorter (2.80 Å) and one longer (2.84 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to one N3-, one S2-, and three O2- atoms. The K–N bond length is 3.13 Å. The K–S bond length is 3.25 Å. There are a spread of K–O bond distances ranging from 2.84–2.96 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to one S2- and two O2- atoms. The K–S bond length is 3.51 Å. Both K–O bond lengths are 2.80 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to two N3-, three S2-, and two O2- atoms. There are one shorter (3.31 Å) and one longer (3.33 Å) K–N bond lengths. There are a spread of K–S bond distances ranging from 3.47–3.57 Å. There are one shorter (2.88 Å) and one longer (2.89 Å) K–O bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing CrN4O2 octahedra. There are a spread of Cr–N bond distances ranging from 2.03–2.05 Å. Both Cr–O bond lengths are 2.03 Å. In the second Cr3+ site, Cr3+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing CrN4O2 octahedra. There are a spread of Cr–N bond distances ranging from 2.02–2.04 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) Cr–O bond lengths. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.61 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. In the fifth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.62 Å. In the sixth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. In the seventh C4+ site, C4+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. In the eighth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one K1+, one Cr3+, and one C4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one K1+, one Cr3+, and one C4+ atom. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one K1+, one Cr3+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted linear geometry to one Cr3+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a linear geometry to one Cr3+ and one C4+ atom. In the seventh N3- site, N3- is bonded in a distorted linear geometry to one Cr3+ and one C4+ atom. In the eighth N3- site, N3- is bonded in a distorted linear geometry to one Cr3+ and one C4+ 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 single-bond geometry to 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 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 0.99 Å. In the seventh 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 eighth 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 ninth 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 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 eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two K1+ and one C4+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two K1+ and one C4+ atom. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one C4+ atom. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+ and one C4+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Cr3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cr3+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ 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: 1655023
• Report Number(s): mp-1195334
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cr-H-K-N-O-S
K2CrH5C4S4N4O3
crystal structure