Title: Materials Data on Na6Ga5Si7H15O32 by Materials Project

Abstract

NaOHNa5Ga5Si7H14O31 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one sodium hydroxide molecule and one Na5Ga5Si7H14O31 framework. In the Na5Ga5Si7H14O31 framework, there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.35 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 2.31–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.15 Å) and one longer (2.52 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.21 Å) and one longer (2.64 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.10–2.56 Å. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra thatmore » share a cornercorner with one GaO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.80–1.95 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted 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 1.78–2.00 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 1.85–1.87 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form 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 1.79–1.93 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 is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. 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 1.62–1.67 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 1.59–1.70 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 1.59–1.68 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 1.61–1.68 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 1.61–1.66 Å. There are fourteen 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted 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 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 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 (1.00 Å) and one longer (1.65 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 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 (1.65 Å) H–O bond length. In the eleventh 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 twelfth 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 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. There are thirty-one 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 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. 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 distorted bent 120 degrees geometry to one Ga3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ga3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. 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 to three Na1+ and one H1+ atom to form distorted edge-sharing ONa3H tetrahedra. In the thirteenth O2- site, O2- is bonded to three Na1+ and one H1+ atom to form distorted edge-sharing ONa3H tetrahedra. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one Si4+ 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 trigonal non-coplanar geometry to one Ga3+, one Si4+, and one H1+ 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 water-like geometry to two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and three H1+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ga3+, one Si4+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, one Si4+, and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ga3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Ga3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one Si4+, and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ga3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+, one Si4+, and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+, one Si4+, and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. 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 distorted bent 150 degrees geometry to two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate 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-686308

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:

1284316

DOI:

https://doi.org/10.17188/1284316