Title: Materials Data on Al6ZnP4(H4O7)4 by Materials Project

Abstract

ZnAl6P4(H4O7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent AlO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.27 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.80–2.40 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and an edgeedge with one AlHO4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 70°. There are a spread of Al–O bond distances ranging from 1.74–1.83 Å. In the third Al3+ site, Al3+ is bonded to one H1+ and four O2- atoms to form distorted AlHO4 trigonal bipyramids that share an edgeedge with one AlO4 tetrahedra and an edgeedge with one AlHO4 trigonal bipyramid. The Al–H bond length is 1.65 Å. There are a spread of Al–O bond distances ranging from 1.80–1.92 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bondedmore » in an L-shaped geometry to two O2- atoms. There is one shorter (1.58 Å) and one longer (1.69 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.64 Å. There are eight 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Al3+ atom. In the sixth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 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 0.97 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Al3+, and one O2- atom. The O–O bond length is 1.52 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and one O2- atom. The O–O bond length is 1.50 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+, one Al3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a T-shaped geometry to two Al3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and two Al3+ atoms.« less

Authors:

The Materials Project

Publication Date:

Fri May 01 00:00:00 EDT 2020

Other Number(s):

mp-686801

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Al6ZnP4(H4O7)4; Al-H-O-P-Zn

OSTI Identifier:

1284400

DOI:

https://doi.org/10.17188/1284400