Materials Data on Na2Al2Si3(HO3)4 by Materials Project
Na2Al2Si3(HO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.02–2.58 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.02–2.26 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one H1+ and three O2- atoms. The Na–H bond length is 2.62 Å. There are a spread of Na–O bond distances ranging from 2.18–2.94 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to one H1+ and three O2- atoms. The Na–H bond length is 2.25 Å. There are a spread of Na–O bond distances ranging from 1.78–1.98 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 1-coordinate geometry to one H1+ and three O2- atoms. The Al–H bond length is 1.47 Å. There are a spread of Al–O bond distances ranging from 1.32–2.24 Å. In the second Al3+ site, Al3+ is bonded in a bent 150 degrees geometry to one H1+ and two O2- atoms. The Al–H bond length is 1.09 Å. There is one shorter (1.23 Å) and one longer (2.50 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.58 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.57–2.02 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.36–2.15 Å. In the second Si4+ site, Si4+ is bonded in a 3-coordinate geometry to two H1+ and one O2- atom. There is one shorter (1.60 Å) and one longer (1.77 Å) Si–H bond length. The Si–O bond length is 1.83 Å. In the third Si4+ site, Si4+ is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. The Si–H bond length is 1.43 Å. There is one shorter (1.46 Å) and one longer (1.70 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.49–2.06 Å. In the fifth Si4+ site, Si4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.39–2.47 Å. In the sixth Si4+ site, Si4+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.33–1.69 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 1-coordinate geometry to one Al3+ and one O2- atom. The H–O bond length is 1.58 Å. In the second H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Si4+ and one O2- atom. The H–O bond length is 1.38 Å. In the third H1+ site, H1+ is bonded in a 1-coordinate geometry to two Na1+ and one Si4+ atom. In the fourth H1+ site, H1+ is bonded in a 1-coordinate geometry to one Al3+ and one Si4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.57 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.46 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.06 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.59 Å) H–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and one O2- atom. The O–O bond length is 0.96 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one O2- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and two O2- atoms. There are one shorter (1.84 Å) and one longer (2.58 Å) O–O bond lengths. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Al3+, one H1+, and two O2- atoms. There is one shorter (1.14 Å) and one longer (1.48 Å) O–O bond length. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Na1+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Si4+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+, one Si4+, and one O2- atom. In the twentieth O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and two Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one H1+ atom.
- 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:
- 1284023
- Report Number(s):
- mp-684868
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Na2Al2Si3(HO3)4 by Materials Project
Materials Data on NaAlSi2H2O7 by Materials Project