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Title: Materials Data on Sr3(InP2)2 by Materials Project

Abstract

Sr3(InP2)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six P3- atoms to form SrP6 octahedra that share corners with ten equivalent SrP5 square pyramids, corners with four equivalent InP4 tetrahedra, edges with two equivalent SrP6 octahedra, edges with two equivalent SrP5 square pyramids, and edges with four equivalent InP4 tetrahedra. There are four shorter (3.03 Å) and two longer (3.22 Å) Sr–P bond lengths. In the second Sr2+ site, Sr2+ is bonded to five P3- atoms to form distorted SrP5 square pyramids that share corners with five equivalent SrP6 octahedra, corners with four equivalent SrP5 square pyramids, corners with four equivalent InP4 tetrahedra, an edgeedge with one SrP6 octahedra, edges with two equivalent SrP5 square pyramids, and edges with three equivalent InP4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Sr–P bond distances ranging from 3.05–3.24 Å. In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with two equivalent SrP6 octahedra, corners with four equivalent SrP5 square pyramids, corners with two equivalent InP4 tetrahedra, edges with two equivalent SrP6 octahedra,more » edges with three equivalent SrP5 square pyramids, and an edgeedge with one InP4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–P bond distances ranging from 2.60–2.67 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent In3+ atoms. In the second P3- site, P3- is bonded to four Sr2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing PSr4In2 pentagonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-28324
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; Sr3(InP2)2; In-P-Sr
OSTI Identifier:
1202450
DOI:
https://doi.org/10.17188/1202450

Citation Formats

The Materials Project. Materials Data on Sr3(InP2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202450.
The Materials Project. Materials Data on Sr3(InP2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1202450
The Materials Project. 2020. "Materials Data on Sr3(InP2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1202450. https://www.osti.gov/servlets/purl/1202450. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1202450,
title = {Materials Data on Sr3(InP2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3(InP2)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six P3- atoms to form SrP6 octahedra that share corners with ten equivalent SrP5 square pyramids, corners with four equivalent InP4 tetrahedra, edges with two equivalent SrP6 octahedra, edges with two equivalent SrP5 square pyramids, and edges with four equivalent InP4 tetrahedra. There are four shorter (3.03 Å) and two longer (3.22 Å) Sr–P bond lengths. In the second Sr2+ site, Sr2+ is bonded to five P3- atoms to form distorted SrP5 square pyramids that share corners with five equivalent SrP6 octahedra, corners with four equivalent SrP5 square pyramids, corners with four equivalent InP4 tetrahedra, an edgeedge with one SrP6 octahedra, edges with two equivalent SrP5 square pyramids, and edges with three equivalent InP4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Sr–P bond distances ranging from 3.05–3.24 Å. In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with two equivalent SrP6 octahedra, corners with four equivalent SrP5 square pyramids, corners with two equivalent InP4 tetrahedra, edges with two equivalent SrP6 octahedra, edges with three equivalent SrP5 square pyramids, and an edgeedge with one InP4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–P bond distances ranging from 2.60–2.67 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent In3+ atoms. In the second P3- site, P3- is bonded to four Sr2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing PSr4In2 pentagonal pyramids.},
doi = {10.17188/1202450},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}