skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on NaCa4Si8H16O28F by Materials Project

Abstract

NaCa4Si8H16O28F crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.67 Å) and four longer (2.97 Å) Na–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one CaO6F pentagonal bipyramid, corners with four SiO4 tetrahedra, and faces with two equivalent CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.42–2.47 Å. The Ca–F bond length is 2.44 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one CaO6F pentagonal bipyramid, corners with four SiO4 tetrahedra, and faces with two equivalent CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.56 Å. The Ca–F bond length is 2.49 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids and cornersmore » with three equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids and corners with three equivalent SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. There are four inequivalent H1+ sites. In the first 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 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded to two Ca2+, one Si4+, and one H1+ atom to form distorted edge-sharing OCa2SiH tetrahedra. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Ca2+, and two H1+ 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 water-like geometry to one Na1+, one Ca2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Si4+, and one H1+ atom. F1- is bonded in a square co-planar geometry to four Ca2+ atoms.« less

Publication Date:
Other Number(s):
mp-722188
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaCa4Si8H16O28F; Ca-F-H-Na-O-Si
OSTI Identifier:
1287425
DOI:
10.17188/1287425

Citation Formats

The Materials Project. Materials Data on NaCa4Si8H16O28F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287425.
The Materials Project. Materials Data on NaCa4Si8H16O28F by Materials Project. United States. doi:10.17188/1287425.
The Materials Project. 2020. "Materials Data on NaCa4Si8H16O28F by Materials Project". United States. doi:10.17188/1287425. https://www.osti.gov/servlets/purl/1287425. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1287425,
title = {Materials Data on NaCa4Si8H16O28F by Materials Project},
author = {The Materials Project},
abstractNote = {NaCa4Si8H16O28F crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.67 Å) and four longer (2.97 Å) Na–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one CaO6F pentagonal bipyramid, corners with four SiO4 tetrahedra, and faces with two equivalent CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.42–2.47 Å. The Ca–F bond length is 2.44 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one CaO6F pentagonal bipyramid, corners with four SiO4 tetrahedra, and faces with two equivalent CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.56 Å. The Ca–F bond length is 2.49 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids and corners with three equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids and corners with three equivalent SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. There are four inequivalent H1+ sites. In the first 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 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded to two Ca2+, one Si4+, and one H1+ atom to form distorted edge-sharing OCa2SiH tetrahedra. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Ca2+, and two H1+ 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 water-like geometry to one Na1+, one Ca2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Si4+, and one H1+ atom. F1- is bonded in a square co-planar geometry to four Ca2+ atoms.},
doi = {10.17188/1287425},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: