Materials Data on Na2P2H12O11F2 by Materials Project
Na2P2H12O11F2 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 to six O2- atoms to form NaO6 octahedra that share corners with two PO3F tetrahedra, an edgeedge with one NaO6 octahedra, and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.45 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two PO3F tetrahedra, an edgeedge with one NaO6 octahedra, and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.48 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two PO3F tetrahedra, an edgeedge with one NaO6 octahedra, and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.49 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two PO3F tetrahedra, an edgeedge with one NaO6 octahedra, and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.51 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. The P–F bond length is 1.60 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two NaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. The P–F bond length is 1.60 Å. In the third P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. The P–F bond length is 1.60 Å. In the fourth P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. The P–F bond length is 1.59 Å. There are twenty-four 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 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 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. In the eleventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the twelfth 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 thirteenth 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 fourteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the fifteenth 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 sixteenth 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 seventeenth 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 eighteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the nineteenth 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 twentieth 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 twenty-first 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 twenty-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 twenty-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 twenty-fourth 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 twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ 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:
- 1292978
- Report Number(s):
- mp-762852
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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