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Title: Materials Data on Ca4ErB3O10 by Materials Project

Abstract

ErCa4O(BO3)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent ErO6 octahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 66–81°. There are a spread of Ca–O bond distances ranging from 2.32–2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.98 Å. Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with four equivalent CaO6 octahedra and edges with two equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 66–68°. There are a spread of Er–O bond distances ranging from 2.22–2.40 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometrymore » to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Er3+, and one B3+ atom to form distorted corner-sharing OCa2ErB tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Er3+ atoms to form corner-sharing OCa2Er2 tetrahedra. In the third O2- site, O2- is bonded to three Ca2+ and one B3+ atom to form distorted corner-sharing OCa3B tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, two equivalent Er3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-1214050
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; Ca4ErB3O10; B-Ca-Er-O
OSTI Identifier:
1665723
DOI:
https://doi.org/10.17188/1665723

Citation Formats

The Materials Project. Materials Data on Ca4ErB3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1665723.
The Materials Project. Materials Data on Ca4ErB3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1665723
The Materials Project. 2020. "Materials Data on Ca4ErB3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1665723. https://www.osti.gov/servlets/purl/1665723. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1665723,
title = {Materials Data on Ca4ErB3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {ErCa4O(BO3)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent ErO6 octahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 66–81°. There are a spread of Ca–O bond distances ranging from 2.32–2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.98 Å. Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with four equivalent CaO6 octahedra and edges with two equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 66–68°. There are a spread of Er–O bond distances ranging from 2.22–2.40 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Er3+, and one B3+ atom to form distorted corner-sharing OCa2ErB tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Er3+ atoms to form corner-sharing OCa2Er2 tetrahedra. In the third O2- site, O2- is bonded to three Ca2+ and one B3+ atom to form distorted corner-sharing OCa3B tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, two equivalent Er3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom.},
doi = {10.17188/1665723},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}