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Title: Materials Data on Sr3Ge2(B3O8)2 by Materials Project

Abstract

Sr3Ge2(B3O8)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.81 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is one shorter (1.47 Å) and three longer (1.50 Å) B–O bond length. Ge4+ is bondedmore » to four O2- atoms to form GeO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+, one B3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one B3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one B3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one B3+, and one Ge4+ atom.« less

Publication Date:
Other Number(s):
mp-1020650
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; Sr3Ge2(B3O8)2; B-Ge-O-Sr
OSTI Identifier:
1351462
DOI:
10.17188/1351462

Citation Formats

The Materials Project. Materials Data on Sr3Ge2(B3O8)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1351462.
The Materials Project. Materials Data on Sr3Ge2(B3O8)2 by Materials Project. United States. doi:10.17188/1351462.
The Materials Project. 2020. "Materials Data on Sr3Ge2(B3O8)2 by Materials Project". United States. doi:10.17188/1351462. https://www.osti.gov/servlets/purl/1351462. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1351462,
title = {Materials Data on Sr3Ge2(B3O8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3Ge2(B3O8)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.81 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is one shorter (1.47 Å) and three longer (1.50 Å) B–O bond length. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+, one B3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one B3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one B3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one B3+, and one Ge4+ atom.},
doi = {10.17188/1351462},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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