Materials Data on Na2Si4H30C10N2O by Materials Project
Na2Si4C10N2H30O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Na2Si4C10N2H30O clusters. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two N3- and two O2- atoms. There are one shorter (2.46 Å) and one longer (2.48 Å) Na–N bond lengths. There are one shorter (2.55 Å) and one longer (2.57 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a bent 120 degrees geometry to two N3- atoms. There are one shorter (2.36 Å) and one longer (2.40 Å) Na–N bond lengths. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two N3- and two O2- atoms. There are one shorter (2.41 Å) and one longer (2.47 Å) Na–N bond lengths. There are one shorter (2.53 Å) and one longer (2.59 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to two N3- atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Na–N bond lengths. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C4- and one N3- atom to form corner-sharing SiC3N tetrahedra. There is two shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. The Si–N bond length is 1.71 Å. In the second Si4+ site, Si4+ is bonded to two C4-, one N3-, and one O2- atom to form corner-sharing SiC2NO tetrahedra. Both Si–C bond lengths are 1.89 Å. The Si–N bond length is 1.70 Å. The Si–O bond length is 1.71 Å. In the third Si4+ site, Si4+ is bonded to two C4-, one N3-, and one O2- atom to form corner-sharing SiC2NO tetrahedra. There is one shorter (1.88 Å) and one longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.70 Å. The Si–O bond length is 1.70 Å. In the fourth Si4+ site, Si4+ is bonded to three C4- and one N3- atom to form corner-sharing SiC3N tetrahedra. There is two shorter (1.89 Å) and one longer (1.91 Å) Si–C bond length. The Si–N bond length is 1.70 Å. In the fifth Si4+ site, Si4+ is bonded to three C4- and one N3- atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.89 Å) and two longer (1.90 Å) Si–C bond length. The Si–N bond length is 1.72 Å. In the sixth Si4+ site, Si4+ is bonded to two C4-, one N3-, and one O2- atom to form corner-sharing SiC2NO tetrahedra. Both Si–C bond lengths are 1.89 Å. The Si–N bond length is 1.70 Å. The Si–O bond length is 1.71 Å. In the seventh Si4+ site, Si4+ is bonded to two C4-, one N3-, and one O2- atom to form corner-sharing SiC2NO tetrahedra. Both Si–C bond lengths are 1.89 Å. The Si–N bond length is 1.70 Å. The Si–O bond length is 1.70 Å. In the eighth Si4+ site, Si4+ is bonded to three C4- and one N3- atom to form corner-sharing SiC3N tetrahedra. There is two shorter (1.89 Å) and one longer (1.92 Å) Si–C bond length. The Si–N bond length is 1.71 Å. There are twenty inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one NNa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one NNa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one NNa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one CSiH3 tetrahedra and a cornercorner with one NNa2Si2 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one CSiH3 tetrahedra and a cornercorner with one NNa2Si2 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one CSiH3 tetrahedra and a cornercorner with one NNa2Si2 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one CSiH3 tetrahedra and a cornercorner with one NNa2Si2 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form distorted CSiH3 tetrahedra that share a cornercorner with one NNa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one NNa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one NNa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eleventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form distorted CSiH3 tetrahedra that share a cornercorner with one NNa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the twelfth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one NNa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the thirteenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one NNa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourteenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one CSiH3 tetrahedra and a cornercorner with one NNa2Si2 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifteenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one CSiH3 tetrahedra and a cornercorner with one NNa2Si2 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixteenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one CSiH3 tetrahedra and a cornercorner with one NNa2Si2 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventeenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one CSiH3 tetrahedra and a cornercorner with one NNa2Si2 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighteenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one NNa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the nineteenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form distorted CSiH3 tetrahedra that share a cornercorner with one NNa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the twentieth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one NNa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to two Na1+ and two Si4+ atoms to form distorted NNa2Si2 tetrahedra that share corners with two NNa2Si2 tetrahedra and corners with five CSiH3 tetrahedra. In the second N3- site, N3- is bonded to two Na1+ and two Si4+ atoms to form distorted NNa2Si2 tetrahedra that share corners with two NNa2Si2 tetrahedra and corners with five CSiH3 tetrahedra. In the third N3- site, N3- is bonded to two Na1+ and two Si4+ atoms to form distorted NNa2Si2 tetrahedra that share corners with two NNa2Si2 tetrahedra and corners with five CSiH3 tetrahedra. In the fourth N3- site, N3- is bonded to two Na1+ and two Si4+ atoms to form distorted NNa2Si2 tetrahedra that share corners with two NNa2Si2 tetrahedra and corners with five CSiH3 tetrahedra. There are sixty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fortieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-fourth H1+ site, H1+ is bonded in a single-bond geometry to on
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1729640
- Report Number(s):
- mp-1198530
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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