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Title: Materials Data on MgIn2O4 by Materials Project

Abstract

MgIn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Mg–O bond distances ranging from 2.04–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five InO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, andmore » edges with four InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four InO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. There are thirteen inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of In–O bond distances ranging from 2.07–2.11 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four InO6 octahedra. There are a spread of In–O bond distances ranging from 2.18–2.23 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five InO4 tetrahedra, edges with three MgO6 octahedra, and edges with three InO6 octahedra. There are a spread of In–O bond distances ranging from 2.17–2.21 Å. In the fourth In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six MgO6 octahedra and corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of In–O bond distances ranging from 2.10–2.12 Å. In the fifth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six InO4 tetrahedra, edges with two equivalent InO6 octahedra, and edges with four MgO6 octahedra. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. In the sixth In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six MgO6 octahedra and corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are two shorter (2.10 Å) and two longer (2.11 Å) In–O bond lengths. In the seventh In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six MgO6 octahedra and corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are two shorter (2.10 Å) and two longer (2.11 Å) In–O bond lengths. In the eighth In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six MgO6 octahedra and corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are two shorter (2.09 Å) and two longer (2.10 Å) In–O bond lengths. In the ninth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six InO4 tetrahedra, edges with two equivalent InO6 octahedra, and edges with four MgO6 octahedra. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. In the tenth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six InO4 tetrahedra, edges with two equivalent InO6 octahedra, and edges with four MgO6 octahedra. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. In the eleventh In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six MgO6 octahedra and corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of In–O bond distances ranging from 2.10–2.12 Å. In the twelfth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four InO4 tetrahedra, edges with three MgO6 octahedra, and edges with three InO6 octahedra. There are a spread of In–O bond distances ranging from 2.18–2.22 Å. In the thirteenth In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six MgO6 octahedra and corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are three shorter (2.10 Å) and one longer (2.11 Å) In–O bond lengths. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three In3+ atoms to form distorted edge-sharing OMgIn3 trigonal pyramids. In the third O2- site, O2- is bonded to four In3+ atoms to form distorted edge-sharing OIn4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent In3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. The O–In bond length is 2.11 Å. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. The O–In bond length is 2.10 Å. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. The O–In bond length is 2.11 Å. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. The O–In bond length is 2.10 Å. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. The O–In bond length is 2.11 Å. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. The O–In bond length is 2.11 Å. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-685982
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; MgIn2O4; In-Mg-O
OSTI Identifier:
1284255
DOI:
10.17188/1284255

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MgIn2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284255.
Persson, Kristin, & Project, Materials. Materials Data on MgIn2O4 by Materials Project. United States. doi:10.17188/1284255.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on MgIn2O4 by Materials Project". United States. doi:10.17188/1284255. https://www.osti.gov/servlets/purl/1284255. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284255,
title = {Materials Data on MgIn2O4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MgIn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Mg–O bond distances ranging from 2.04–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five InO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four InO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. There are thirteen inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of In–O bond distances ranging from 2.07–2.11 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four InO6 octahedra. There are a spread of In–O bond distances ranging from 2.18–2.23 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five InO4 tetrahedra, edges with three MgO6 octahedra, and edges with three InO6 octahedra. There are a spread of In–O bond distances ranging from 2.17–2.21 Å. In the fourth In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six MgO6 octahedra and corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of In–O bond distances ranging from 2.10–2.12 Å. In the fifth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six InO4 tetrahedra, edges with two equivalent InO6 octahedra, and edges with four MgO6 octahedra. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. In the sixth In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six MgO6 octahedra and corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are two shorter (2.10 Å) and two longer (2.11 Å) In–O bond lengths. In the seventh In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six MgO6 octahedra and corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are two shorter (2.10 Å) and two longer (2.11 Å) In–O bond lengths. In the eighth In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six MgO6 octahedra and corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are two shorter (2.09 Å) and two longer (2.10 Å) In–O bond lengths. In the ninth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six InO4 tetrahedra, edges with two equivalent InO6 octahedra, and edges with four MgO6 octahedra. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. In the tenth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six InO4 tetrahedra, edges with two equivalent InO6 octahedra, and edges with four MgO6 octahedra. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. In the eleventh In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six MgO6 octahedra and corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of In–O bond distances ranging from 2.10–2.12 Å. In the twelfth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four InO4 tetrahedra, edges with three MgO6 octahedra, and edges with three InO6 octahedra. There are a spread of In–O bond distances ranging from 2.18–2.22 Å. In the thirteenth In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six MgO6 octahedra and corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are three shorter (2.10 Å) and one longer (2.11 Å) In–O bond lengths. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three In3+ atoms to form distorted edge-sharing OMgIn3 trigonal pyramids. In the third O2- site, O2- is bonded to four In3+ atoms to form distorted edge-sharing OIn4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent In3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. The O–In bond length is 2.11 Å. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. The O–In bond length is 2.10 Å. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. The O–In bond length is 2.11 Å. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. The O–In bond length is 2.10 Å. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. The O–In bond length is 2.11 Å. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. The O–In bond length is 2.11 Å. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms.},
doi = {10.17188/1284255},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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