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Title: Materials Data on MnZnO2 by Materials Project

Abstract

MnZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with three ZnO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mn–O bond distances ranging from 2.02–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO5 square pyramids, corners with four ZnO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.31 Å. In the third Mn2+ site, Mn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.13 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO5 squaremore » pyramids, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–O bond distances ranging from 2.04–2.19 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one MnO5 square pyramid, corners with four ZnO4 tetrahedra, and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Zn–O bond distances ranging from 1.99–2.06 Å. In the third Zn2+ site, Zn2+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (1.96 Å) and one longer (2.11 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Zn2+ atom. In the second O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with six OZn4 tetrahedra and an edgeedge with one OMn2Zn2 trigonal pyramid. In the third O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OMn3Zn trigonal pyramids. In the fourth O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OMn3Zn trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Mn2+ and two Zn2+ atoms to form OMn2Zn2 trigonal pyramids that share corners with two equivalent OMn3Zn tetrahedra, corners with four OMn3Zn trigonal pyramids, an edgeedge with one OZn4 tetrahedra, and an edgeedge with one OMn3Zn trigonal pyramid. In the sixth O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form distorted OMn3Zn tetrahedra that share corners with five OZn4 tetrahedra, corners with four OMn3Zn trigonal pyramids, and an edgeedge with one OMn3Zn trigonal pyramid. In the seventh O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form OMn3Zn tetrahedra that share corners with five OZn4 tetrahedra and corners with six OMn3Zn trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+ and two equivalent Zn2+ atoms.« less

Publication Date:
Other Number(s):
mvc-12621
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; MnZnO2; Mn-O-Zn
OSTI Identifier:
1318601
DOI:
https://doi.org/10.17188/1318601

Citation Formats

The Materials Project. Materials Data on MnZnO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318601.
The Materials Project. Materials Data on MnZnO2 by Materials Project. United States. doi:https://doi.org/10.17188/1318601
The Materials Project. 2020. "Materials Data on MnZnO2 by Materials Project". United States. doi:https://doi.org/10.17188/1318601. https://www.osti.gov/servlets/purl/1318601. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1318601,
title = {Materials Data on MnZnO2 by Materials Project},
author = {The Materials Project},
abstractNote = {MnZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with three ZnO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mn–O bond distances ranging from 2.02–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO5 square pyramids, corners with four ZnO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.31 Å. In the third Mn2+ site, Mn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.13 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO5 square pyramids, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–O bond distances ranging from 2.04–2.19 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one MnO5 square pyramid, corners with four ZnO4 tetrahedra, and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Zn–O bond distances ranging from 1.99–2.06 Å. In the third Zn2+ site, Zn2+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (1.96 Å) and one longer (2.11 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Zn2+ atom. In the second O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with six OZn4 tetrahedra and an edgeedge with one OMn2Zn2 trigonal pyramid. In the third O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OMn3Zn trigonal pyramids. In the fourth O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OMn3Zn trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Mn2+ and two Zn2+ atoms to form OMn2Zn2 trigonal pyramids that share corners with two equivalent OMn3Zn tetrahedra, corners with four OMn3Zn trigonal pyramids, an edgeedge with one OZn4 tetrahedra, and an edgeedge with one OMn3Zn trigonal pyramid. In the sixth O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form distorted OMn3Zn tetrahedra that share corners with five OZn4 tetrahedra, corners with four OMn3Zn trigonal pyramids, and an edgeedge with one OMn3Zn trigonal pyramid. In the seventh O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form OMn3Zn tetrahedra that share corners with five OZn4 tetrahedra and corners with six OMn3Zn trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+ and two equivalent Zn2+ atoms.},
doi = {10.17188/1318601},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}