Materials Data on Na4ZnP3H32C3NO22 by Materials Project
Na2(H2O)3Na2ZnC2P3NH20O17CH2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen carbon molecules; four water molecules; one Na2(H2O)3 cluster; and one Na2ZnC2P3NH20O17 ribbon oriented in the (1, 0, 0) direction. In the Na2(H2O)3 cluster, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to one O2- atom. The Na–O bond length is 1.84 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.15 Å. There are a spread of Na–O bond distances ranging from 1.95–2.42 Å. There are six 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 0.84 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.54 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.39 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.22 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.26 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two H1+ atoms. In the Na2ZnC2P3NH20O17 ribbon, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to two H1+ and three O2- atoms. There is one shorter (1.76 Å) and one longer (2.23 Å) Na–H bond length. There are a spread of Na–O bond distances ranging from 1.91–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.78 Å) Na–O bond length. Zn2+ is bonded in a 2-coordinate geometry to one H1+ and three O2- atoms. The Zn–H bond length is 2.02 Å. There are a spread of Zn–O bond distances ranging from 1.50–2.26 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 2-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 0.94 Å. There is one shorter (1.08 Å) and one longer (1.60 Å) C–H bond length. In the second C2- site, C2- is bonded in a 3-coordinate geometry to one N3-, two H1+, and one O2- atom. The C–N bond length is 1.42 Å. There is one shorter (1.12 Å) and one longer (1.78 Å) C–H bond length. The C–O bond length is 1.73 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.74 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.05–2.08 Å. In the third P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–2.39 Å. N3- is bonded in a 2-coordinate geometry to two C2- atoms. There are twenty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (0.71 Å) and one longer (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Zn2+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.93 Å) and one longer (1.68 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Na1+ and one O2- atom. The H–O bond length is 1.24 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.34 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The H–H bond length is 1.08 Å. The H–O bond length is 1.17 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.51 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.66 Å) and one longer (1.39 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one Na1+ and one O2- atom. The H–O bond length is 1.61 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.36 Å. In the twelfth H1+ site, H1+ is bonded in a 1-coordinate geometry to one H1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.49 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.64 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There are one shorter (0.64 Å) and one longer (1.07 Å) H–O bond lengths. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the nineteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one C2- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one C2-, one P5+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted L-shaped geometry to two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+ and three H1+ atoms.
- 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:
- 1726656
- Report Number(s):
- mp-1200262
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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