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Title: Materials Data on Sr2Ca2NdMn5O15 by Materials Project

Abstract

Sr2Ca2NdMn5O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.08 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.01 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.02 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bondedmore » in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.83 Å. In the third 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 2.43–2.79 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.79 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.64 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.64 Å. There are ten inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–26°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.02 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. In the fourth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. In the fifth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the sixth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. In the seventh Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–24°. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the eighth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–26°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the ninth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–26°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the tenth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Ca2+, and two Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, two Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded to one Sr2+, two Ca2+, one Nd3+, and two Mn+3.80+ atoms to form a mixture of distorted edge and corner-sharing OSrCa2NdMn2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the sixth O2- site, O2- is bonded to two Sr2+, two Ca2+, and two Mn+3.80+ atoms to form a mixture of distorted edge and corner-sharing OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the seventh O2- site, O2- is bonded to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms to form distorted corner-sharing OSr2CaNdMn2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the eighth O2- site, O2- is bonded to one Sr2+, two Ca2+, one Nd3+, and two Mn+3.80+ atoms to form distorted OSrCa2NdMn2 octahedra that share corners with two OSr2Ca2Mn2 octahedra and an edgeedge with one OSrCa2NdMn2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, two Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1219128
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sr2Ca2NdMn5O15; Ca-Mn-Nd-O-Sr
OSTI Identifier:
1696206
DOI:
https://doi.org/10.17188/1696206

Citation Formats

The Materials Project. Materials Data on Sr2Ca2NdMn5O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1696206.
The Materials Project. Materials Data on Sr2Ca2NdMn5O15 by Materials Project. United States. doi:https://doi.org/10.17188/1696206
The Materials Project. 2020. "Materials Data on Sr2Ca2NdMn5O15 by Materials Project". United States. doi:https://doi.org/10.17188/1696206. https://www.osti.gov/servlets/purl/1696206. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1696206,
title = {Materials Data on Sr2Ca2NdMn5O15 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2Ca2NdMn5O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.08 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.01 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.02 Å. There are four inequivalent Ca2+ sites. In the first 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 2.41–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.83 Å. In the third 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 2.43–2.79 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.79 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.64 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.64 Å. There are ten inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–26°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.02 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. In the fourth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. In the fifth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the sixth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. In the seventh Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–24°. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the eighth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–26°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the ninth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–26°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the tenth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Ca2+, and two Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, two Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded to one Sr2+, two Ca2+, one Nd3+, and two Mn+3.80+ atoms to form a mixture of distorted edge and corner-sharing OSrCa2NdMn2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the sixth O2- site, O2- is bonded to two Sr2+, two Ca2+, and two Mn+3.80+ atoms to form a mixture of distorted edge and corner-sharing OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the seventh O2- site, O2- is bonded to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms to form distorted corner-sharing OSr2CaNdMn2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the eighth O2- site, O2- is bonded to one Sr2+, two Ca2+, one Nd3+, and two Mn+3.80+ atoms to form distorted OSrCa2NdMn2 octahedra that share corners with two OSr2Ca2Mn2 octahedra and an edgeedge with one OSrCa2NdMn2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, two Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms.},
doi = {10.17188/1696206},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}