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Title: Materials Data on Na4BeAlSi4ClO12 by Materials Project

Abstract

Na4BeAlSi4O12Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. The Na–Cl bond length is 2.86 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.33–2.91 Å. The Na–Cl bond length is 2.87 Å. In the third Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. The Na–Cl bond length is 2.84 Å. In the fourth Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, andmore » corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. The Na–Cl bond length is 2.85 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two NaClO3 tetrahedra and corners with four SiO4 tetrahedra. All Be–O bond lengths are 1.64 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.75 Å. There are four 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 NaClO3 tetrahedra, a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with three NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. 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 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. Cl1- is bonded in a tetrahedral geometry to four Na1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1208002
Report Number(s):
mp-42508
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Na4BeAlSi4ClO12; Al-Be-Cl-Na-O-Si

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na4BeAlSi4ClO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208002.
Persson, Kristin, & Project, Materials. Materials Data on Na4BeAlSi4ClO12 by Materials Project. United States. doi:10.17188/1208002.
Persson, Kristin, and Project, Materials. Wed . "Materials Data on Na4BeAlSi4ClO12 by Materials Project". United States. doi:10.17188/1208002. https://www.osti.gov/servlets/purl/1208002.
@article{osti_1208002,
title = {Materials Data on Na4BeAlSi4ClO12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na4BeAlSi4O12Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. The Na–Cl bond length is 2.86 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.33–2.91 Å. The Na–Cl bond length is 2.87 Å. In the third Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. The Na–Cl bond length is 2.84 Å. In the fourth Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. The Na–Cl bond length is 2.85 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two NaClO3 tetrahedra and corners with four SiO4 tetrahedra. All Be–O bond lengths are 1.64 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.75 Å. There are four 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 NaClO3 tetrahedra, a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with three NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. 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 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. Cl1- is bonded in a tetrahedral geometry to four Na1+ atoms.},
doi = {10.17188/1208002},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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