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Title: Materials Data on Na2CaSn2(GeO4)3 by Materials Project

Abstract

Na2CaSn2Ge3O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.60 Å. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.55 Å) Ca–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.10 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.78 Å) and two longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ge–O bond lengths are 1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded inmore » a 4-coordinate geometry to two equivalent Na1+, one Sn4+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Sn4+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Sn4+, and one Ge4+ atom.« less

Publication Date:
Other Number(s):
mp-677095
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; Na2CaSn2(GeO4)3; Ca-Ge-Na-O-Sn
OSTI Identifier:
1283260
DOI:
10.17188/1283260

Citation Formats

The Materials Project. Materials Data on Na2CaSn2(GeO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283260.
The Materials Project. Materials Data on Na2CaSn2(GeO4)3 by Materials Project. United States. doi:10.17188/1283260.
The Materials Project. 2020. "Materials Data on Na2CaSn2(GeO4)3 by Materials Project". United States. doi:10.17188/1283260. https://www.osti.gov/servlets/purl/1283260. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1283260,
title = {Materials Data on Na2CaSn2(GeO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2CaSn2Ge3O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.60 Å. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.55 Å) Ca–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.10 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.78 Å) and two longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ge–O bond lengths are 1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sn4+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Sn4+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Sn4+, and one Ge4+ atom.},
doi = {10.17188/1283260},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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