Title: Materials Data on Na6Ga5Si7H15O32 by Materials Project

Abstract

Na6Ga5Si7H15O32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.37 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.87 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.16 Å) and one longer (2.61 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.62 Å. In the fifth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.14 Å) and one longer (2.64 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.13–2.49 Å. There are five inequivalent Ga3+ sites. In themore » first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.80–1.97 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 trigonal pyramids that share corners with three SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.74–2.16 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.79–1.98 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.79–1.92 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two GaO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two GaO4 tetrahedra, and a cornercorner with one GaO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two GaO4 tetrahedra, and a cornercorner with one GaO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two GaO4 tetrahedra, and a cornercorner with one GaO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two GaO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are fifteen 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 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the seventh 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 (1.67 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the ninth 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 (1.68 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 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 1.01 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth 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 fifteenth 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 thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. 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 bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ga3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+, one Si4+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+, one Si4+, and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to two H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ga3+, one Si4+, and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ga3+, one Si4+, and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Ga3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ga3+, and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+, one Si4+, and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ga3+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ga3+, one Si4+, and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+, one Si4+, and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the thirtieth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one Si4+ atom.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-1173745

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; Na6Ga5Si7H15O32; Ga-H-Na-O-Si

OSTI Identifier:

1651758

DOI:

https://doi.org/10.17188/1651758