Materials Data on CaH8C2N4O5 by Materials Project

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

DOI:https://doi.org/10.17188/1679808· OSTI ID:1679808

CaC2N4H8O5 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaC2N4H8O5 ribbon oriented in the (1, 0, 0) direction. Ca2+ is bonded in a 8-coordinate geometry to two N2- and six O2- atoms. There are one shorter (2.59 Å) and one longer (2.66 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.40–2.57 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.38 Å. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.38 Å. Both C–O bond lengths are 1.28 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a 2-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.02 Å. In the second N2- site, N2- is bonded in a water-like geometry to one Ca2+, one N2-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N2- site, N2- is bonded in a 2-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.02 Å. In the fourth N2- site, N2- is bonded in a distorted water-like geometry to one Ca2+, one N2-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ 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: 1679808
• Report Number(s): mp-1201531
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Ca-H-N-O
CaH8C2N4O5
crystal structure