Title: Materials Data on Al2Si3(HO4)3 by Materials Project

Abstract

Al2Si3(HO4)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bondmore » distances ranging from 1.60–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are six inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.21 Å) and one longer (1.22 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.57 Å) H–O bond length. In the fifth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to one Al, one Si, and one H atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Al, one Si, and one H atom. In the sixth O site, O is bonded in a trigonal planar geometry to one Al, one Si, and one H atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Al, one Si, and one O atom. The O–O bond length is 2.09 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Al, one Si, and one O atom. The O–O bond length is 2.06 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Al, one Si, and one H atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the twenty-second O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the twenty-third O site, O is bonded in a single-bond geometry to one O atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one O atom.« less

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-734142

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Al-H-O-Si; Al2Si3(HO4)3; crystal structure

OSTI Identifier:

1287739

DOI:

https://doi.org/10.17188/1287739