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Title: Materials Data on La24Ni16O55 by Materials Project

Abstract

La24Ni16O55 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are ten inequivalent La sites. In the first La site, La is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of La–O bond distances ranging from 2.56–2.85 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.81 Å. In the third La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.36–2.86 Å. In the fourth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.34–2.82 Å. In the fifth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, faces with two LaO12 cuboctahedra, and faces with eight NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.87 Å. In themore » sixth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.35–2.88 Å. In the seventh La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.33–2.87 Å. In the eighth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.32–2.82 Å. In the ninth La site, La is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of La–O bond distances ranging from 2.53–2.87 Å. In the tenth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.81 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with five NiO6 octahedra and faces with three LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ni–O bond distances ranging from 1.95–2.14 Å. In the second Ni site, Ni is bonded to five O atoms to form corner-sharing NiO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. There is four shorter (1.92 Å) and one longer (2.07 Å) Ni–O bond length. In the third Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, a cornercorner with one NiO5 square pyramid, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ni–O bond distances ranging from 1.95–2.16 Å. In the fourth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, a cornercorner with one NiO5 square pyramid, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ni–O bond distances ranging from 1.95–2.16 Å. In the fifth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with five NiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ni–O bond distances ranging from 1.95–2.14 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded in a 6-coordinate geometry to five La and one Ni atom. In the third O site, O is bonded to four La and two equivalent Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O site, O is bonded in a 6-coordinate geometry to five La and one Ni atom. In the fifth O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 4–72°. In the sixth O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the seventh O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the eighth O site, O is bonded in a 6-coordinate geometry to five La and one Ni atom. In the ninth O site, O is bonded in a 6-coordinate geometry to five La and one Ni atom. In the tenth O site, O is bonded to four La and two equivalent Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the eleventh O site, O is bonded to four La and two equivalent Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the twelfth O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 3–72°. In the thirteenth O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourteenth O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the fifteenth O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the sixteenth O site, O is bonded in a 6-coordinate geometry to five La and one Ni atom. In the seventeenth O site, O is bonded to four La and two equivalent Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.« less

Publication Date:
Other Number(s):
mp-1178319
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; La24Ni16O55; La-Ni-O
OSTI Identifier:
1749722
DOI:
https://doi.org/10.17188/1749722

Citation Formats

The Materials Project. Materials Data on La24Ni16O55 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1749722.
The Materials Project. Materials Data on La24Ni16O55 by Materials Project. United States. doi:https://doi.org/10.17188/1749722
The Materials Project. 2019. "Materials Data on La24Ni16O55 by Materials Project". United States. doi:https://doi.org/10.17188/1749722. https://www.osti.gov/servlets/purl/1749722. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1749722,
title = {Materials Data on La24Ni16O55 by Materials Project},
author = {The Materials Project},
abstractNote = {La24Ni16O55 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are ten inequivalent La sites. In the first La site, La is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of La–O bond distances ranging from 2.56–2.85 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.81 Å. In the third La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.36–2.86 Å. In the fourth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.34–2.82 Å. In the fifth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, faces with two LaO12 cuboctahedra, and faces with eight NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.87 Å. In the sixth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.35–2.88 Å. In the seventh La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.33–2.87 Å. In the eighth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.32–2.82 Å. In the ninth La site, La is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of La–O bond distances ranging from 2.53–2.87 Å. In the tenth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.81 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with five NiO6 octahedra and faces with three LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ni–O bond distances ranging from 1.95–2.14 Å. In the second Ni site, Ni is bonded to five O atoms to form corner-sharing NiO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. There is four shorter (1.92 Å) and one longer (2.07 Å) Ni–O bond length. In the third Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, a cornercorner with one NiO5 square pyramid, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ni–O bond distances ranging from 1.95–2.16 Å. In the fourth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, a cornercorner with one NiO5 square pyramid, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ni–O bond distances ranging from 1.95–2.16 Å. In the fifth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with five NiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ni–O bond distances ranging from 1.95–2.14 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded in a 6-coordinate geometry to five La and one Ni atom. In the third O site, O is bonded to four La and two equivalent Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O site, O is bonded in a 6-coordinate geometry to five La and one Ni atom. In the fifth O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 4–72°. In the sixth O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the seventh O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the eighth O site, O is bonded in a 6-coordinate geometry to five La and one Ni atom. In the ninth O site, O is bonded in a 6-coordinate geometry to five La and one Ni atom. In the tenth O site, O is bonded to four La and two equivalent Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the eleventh O site, O is bonded to four La and two equivalent Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the twelfth O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 3–72°. In the thirteenth O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourteenth O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the fifteenth O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the sixteenth O site, O is bonded in a 6-coordinate geometry to five La and one Ni atom. In the seventeenth O site, O is bonded to four La and two equivalent Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.},
doi = {10.17188/1749722},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}