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Title: Materials Data on Ba2(InP)5 by Materials Project

Abstract

Ba2(InP)5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven P3- atoms to form distorted BaP7 pentagonal bipyramids that share a cornercorner with one InP4 tetrahedra, edges with two equivalent BaP7 pentagonal bipyramids, edges with two equivalent InP4 tetrahedra, and faces with two equivalent BaP7 pentagonal bipyramids. There are a spread of Ba–P bond distances ranging from 3.27–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Ba–P bond distances ranging from 3.30–3.56 Å. There are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.64 Å) and one longer (2.66 Å) In–P bond lengths. In the second In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.63 Å) and two longer (2.65 Å) In–P bond lengths. In the third In+2.20+ site, In+2.20+ is bonded to four P3- atoms to form InP4 tetrahedra that share a cornercorner with one BaP7 pentagonal bipyramid, corners withmore » two equivalent InP4 tetrahedra, and edges with two equivalent BaP7 pentagonal bipyramids. There are a spread of In–P bond distances ranging from 2.63–2.66 Å. In the fourth In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.66 Å) and one longer (2.74 Å) In–P bond lengths. In the fifth In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.62 Å) and one longer (2.69 Å) In–P bond lengths. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ba2+ and three In+2.20+ atoms to form a mixture of edge, corner, and face-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 15–68°. In the second P3- site, P3- is bonded to three Ba2+ and three In+2.20+ atoms to form a mixture of edge, corner, and face-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 15–61°. In the third P3- site, P3- is bonded to two equivalent Ba2+ and four In+2.20+ atoms to form a mixture of edge and corner-sharing PBa2In4 octahedra. The corner-sharing octahedra tilt angles range from 25–68°. In the fourth P3- site, P3- is bonded to three Ba2+ and three In+2.20+ atoms to form a mixture of distorted edge, corner, and face-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 36–65°. In the fifth P3- site, P3- is bonded to three equivalent Ba2+ and three In+2.20+ atoms to form PBa3In3 octahedra that share corners with six PBa3In3 octahedra and edges with nine PBa2In4 octahedra. The corner-sharing octahedra tilt angles range from 25–55°.« less

Authors:
Publication Date:
Other Number(s):
mp-642642
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; Ba2(InP)5; Ba-In-P
OSTI Identifier:
1280134
DOI:
https://doi.org/10.17188/1280134

Citation Formats

The Materials Project. Materials Data on Ba2(InP)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280134.
The Materials Project. Materials Data on Ba2(InP)5 by Materials Project. United States. doi:https://doi.org/10.17188/1280134
The Materials Project. 2020. "Materials Data on Ba2(InP)5 by Materials Project". United States. doi:https://doi.org/10.17188/1280134. https://www.osti.gov/servlets/purl/1280134. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1280134,
title = {Materials Data on Ba2(InP)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2(InP)5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven P3- atoms to form distorted BaP7 pentagonal bipyramids that share a cornercorner with one InP4 tetrahedra, edges with two equivalent BaP7 pentagonal bipyramids, edges with two equivalent InP4 tetrahedra, and faces with two equivalent BaP7 pentagonal bipyramids. There are a spread of Ba–P bond distances ranging from 3.27–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Ba–P bond distances ranging from 3.30–3.56 Å. There are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.64 Å) and one longer (2.66 Å) In–P bond lengths. In the second In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.63 Å) and two longer (2.65 Å) In–P bond lengths. In the third In+2.20+ site, In+2.20+ is bonded to four P3- atoms to form InP4 tetrahedra that share a cornercorner with one BaP7 pentagonal bipyramid, corners with two equivalent InP4 tetrahedra, and edges with two equivalent BaP7 pentagonal bipyramids. There are a spread of In–P bond distances ranging from 2.63–2.66 Å. In the fourth In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.66 Å) and one longer (2.74 Å) In–P bond lengths. In the fifth In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.62 Å) and one longer (2.69 Å) In–P bond lengths. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ba2+ and three In+2.20+ atoms to form a mixture of edge, corner, and face-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 15–68°. In the second P3- site, P3- is bonded to three Ba2+ and three In+2.20+ atoms to form a mixture of edge, corner, and face-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 15–61°. In the third P3- site, P3- is bonded to two equivalent Ba2+ and four In+2.20+ atoms to form a mixture of edge and corner-sharing PBa2In4 octahedra. The corner-sharing octahedra tilt angles range from 25–68°. In the fourth P3- site, P3- is bonded to three Ba2+ and three In+2.20+ atoms to form a mixture of distorted edge, corner, and face-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 36–65°. In the fifth P3- site, P3- is bonded to three equivalent Ba2+ and three In+2.20+ atoms to form PBa3In3 octahedra that share corners with six PBa3In3 octahedra and edges with nine PBa2In4 octahedra. The corner-sharing octahedra tilt angles range from 25–55°.},
doi = {10.17188/1280134},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}