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Title: Materials Data on PrGeBO5 by Materials Project

Abstract

PrBGeO5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.73 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.74 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.76 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the third B3+more » site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one B3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one B3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two equivalent B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one B3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one B3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two equivalent B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one B3+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one B3+, and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two equivalent B3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom.« less

Publication Date:
Other Number(s):
mp-559590
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; PrGeBO5; B-Ge-O-Pr
OSTI Identifier:
1270936
DOI:
https://doi.org/10.17188/1270936

Citation Formats

The Materials Project. Materials Data on PrGeBO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270936.
The Materials Project. Materials Data on PrGeBO5 by Materials Project. United States. doi:https://doi.org/10.17188/1270936
The Materials Project. 2020. "Materials Data on PrGeBO5 by Materials Project". United States. doi:https://doi.org/10.17188/1270936. https://www.osti.gov/servlets/purl/1270936. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270936,
title = {Materials Data on PrGeBO5 by Materials Project},
author = {The Materials Project},
abstractNote = {PrBGeO5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.73 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.74 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.76 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one B3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one B3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two equivalent B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one B3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one B3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two equivalent B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one B3+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one B3+, and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two equivalent B3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom.},
doi = {10.17188/1270936},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}