Title: Materials Data on Ca2Al2Si6Sn(H3O11)2 by Materials Project

Abstract

Ca2Al2SnSi6(H3O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ca2Al2SnSi6(H3O11)2 sheet oriented in the (1, 0, 0) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. Al3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.79–1.82 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four SiO4 tetrahedra. There are two shorter (1.98 Å) and four longer (2.14 Å) Sn–O bond lengths. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There aremore » a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.67 Å) and one longer (1.71 Å) Si–O bond length. There are three 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 0.99 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. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sn4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Sn4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom.« less

Authors:

The Materials Project

Publication Date:

Sat Jan 12 00:00:00 EST 2019

Other Number(s):

mp-1215091

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; Ca2Al2Si6Sn(H3O11)2; Al-Ca-H-O-Si-Sn

OSTI Identifier:

1722009

DOI:

https://doi.org/10.17188/1722009