Materials Data on Zn9(InSb3)2 by Materials Project

doi:10.17188/1715243

Title: Materials Data on Zn9(InSb3)2 by Materials Project

Dataset
Other Related Research

Abstract

Zn9Sb6In2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are eighteen inequivalent Zn sites. In the first Zn site, Zn is bonded to one In and four Sb atoms to form corner-sharing ZnInSb4 tetrahedra. The Zn–In bond length is 3.39 Å. There are a spread of Zn–Sb bond distances ranging from 2.71–2.80 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.66–2.90 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.67–2.89 Å. In the fourth Zn site, Zn is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.68–2.83 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to one Zn and four Sb atoms. The Zn–Zn bond length is 2.76 Å. There are a spread of Zn–Sb bond distances ranging from 2.69–2.82 Å. In the sixth Zn site, Zn is bonded to one Zn, one In, and four Sb atoms to form distorted corner-sharingmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1202823

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; Zn9(InSb3)2; In-Sb-Zn

OSTI Identifier:: 1715243

DOI:: https://doi.org/10.17188/1715243

Citation Formats


                    The Materials Project. Materials Data on Zn9(InSb3)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1715243.

Copy to clipboard


                    The Materials Project. Materials Data on Zn9(InSb3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1715243

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on Zn9(InSb3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1715243.  https://www.osti.gov/servlets/purl/1715243. Pub date:Sat Jan 12 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1715243,

  title        = {Materials Data on Zn9(InSb3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn9Sb6In2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are eighteen inequivalent Zn sites. In the first Zn site, Zn is bonded to one In and four Sb atoms to form corner-sharing ZnInSb4 tetrahedra. The Zn–In bond length is 3.39 Å. There are a spread of Zn–Sb bond distances ranging from 2.71–2.80 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.66–2.90 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.67–2.89 Å. In the fourth Zn site, Zn is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.68–2.83 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to one Zn and four Sb atoms. The Zn–Zn bond length is 2.76 Å. There are a spread of Zn–Sb bond distances ranging from 2.69–2.82 Å. In the sixth Zn site, Zn is bonded to one Zn, one In, and four Sb atoms to form distorted corner-sharing ZnZnInSb4 tetrahedra. The Zn–Zn bond length is 3.06 Å. The Zn–In bond length is 3.25 Å. There are a spread of Zn–Sb bond distances ranging from 2.72–2.75 Å. In the seventh Zn site, Zn is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.68–2.80 Å. In the eighth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Zn and four Sb atoms. There are one shorter (2.95 Å) and one longer (3.01 Å) Zn–Zn bond lengths. There are a spread of Zn–Sb bond distances ranging from 2.70–2.81 Å. In the ninth Zn site, Zn is bonded in a 4-coordinate geometry to one Zn and four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.71–2.87 Å. In the tenth Zn site, Zn is bonded in a 3-coordinate geometry to three Zn and three Sb atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.95 Å. There are one shorter (2.79 Å) and two longer (2.93 Å) Zn–Sb bond lengths. In the eleventh Zn site, Zn is bonded in a 3-coordinate geometry to four Zn and three Sb atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.98 Å. There are a spread of Zn–Sb bond distances ranging from 2.87–2.97 Å. In the twelfth Zn site, Zn is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.73–2.89 Å. In the thirteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Zn and three Sb atoms. The Zn–Zn bond length is 2.56 Å. There are a spread of Zn–Sb bond distances ranging from 2.69–2.97 Å. In the fourteenth Zn site, Zn is bonded in a 3-coordinate geometry to four Zn and three Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.78–2.84 Å. In the fifteenth Zn site, Zn is bonded in a 4-coordinate geometry to one Zn and four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.69–2.87 Å. In the sixteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Zn and three Sb atoms. The Zn–Zn bond length is 2.55 Å. There are a spread of Zn–Sb bond distances ranging from 2.69–2.97 Å. In the seventeenth Zn site, Zn is bonded in a 3-coordinate geometry to two Zn and three Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.70–2.84 Å. In the eighteenth Zn site, Zn is bonded in a 4-coordinate geometry to one Zn and four Sb atoms. There are three shorter (2.70 Å) and one longer (2.92 Å) Zn–Sb bond lengths. There are four inequivalent In sites. In the first In site, In is bonded in a distorted single-bond geometry to one Sb atom. The In–Sb bond length is 3.41 Å. In the second In site, In is bonded in a 3-coordinate geometry to one Zn and one Sb atom. The In–Sb bond length is 3.44 Å. In the third In site, In is bonded in a 1-coordinate geometry to one Zn and one Sb atom. The In–Sb bond length is 3.48 Å. In the fourth In site, In is bonded in a distorted single-bond geometry to one Sb atom. The In–Sb bond length is 3.40 Å. There are twelve inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to five Zn atoms. In the second Sb site, Sb is bonded in a 5-coordinate geometry to five Zn atoms. In the third Sb site, Sb is bonded in a 5-coordinate geometry to five Zn and one In atom. In the fourth Sb site, Sb is bonded in a 5-coordinate geometry to five Zn atoms. In the fifth Sb site, Sb is bonded in a 6-coordinate geometry to six Zn atoms. In the sixth Sb site, Sb is bonded in a 6-coordinate geometry to six Zn atoms. In the seventh Sb site, Sb is bonded in a 6-coordinate geometry to five Zn and one In atom. In the eighth Sb site, Sb is bonded in a 6-coordinate geometry to six Zn and one In atom. In the ninth Sb site, Sb is bonded in a distorted pentagonal pyramidal geometry to six Zn atoms. In the tenth Sb site, Sb is bonded in a distorted hexagonal planar geometry to six Zn atoms. In the eleventh Sb site, Sb is bonded in a 6-coordinate geometry to six Zn atoms. In the twelfth Sb site, Sb is bonded in a 6-coordinate geometry to five Zn and one In atom.},

  doi          = {10.17188/1715243},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1715243

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Yb5(InSb3)2 by Materials Project

Dataset The Materials Project

Yb5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Yb+2.40+ sites. In the first Yb+2.40+ site, Yb+2.40+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with nine YbSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two YbSb6 octahedra, edges with two equivalent YbSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two YbSb6 octahedra, and faces with three equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of Yb–Sb bond distances ranging from 3.25–3.58 Å.more »« less
Materials Data on Sr5(InSb3)2 by Materials Project

Dataset The Materials Project

Sr5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb+2.67- atoms to form SrSb6 octahedra that share corners with five SrSb6 octahedra, corners with seven equivalent SrSb7 pentagonal bipyramids, edges with two equivalent SrSb6 octahedra, edges with two equivalent SrSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, a faceface with one SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–51°. There are one shorter (3.39 Å) and five longer (3.42 Å)more »« less
Materials Data on Ca5(InSb3)2 by Materials Project

Dataset The Materials Project

Ca5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven Sb+2.67- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with nine CaSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with three equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of Ca–Sb bond distances ranging from 3.29–3.69more »« less
Materials Data on Ba5(InSb3)2 by Materials Project

Dataset The Materials Project

Ba5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Sb+2.67- atoms to form BaSb7 pentagonal bipyramids that share corners with nine BaSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, edges with two equivalent BaSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two BaSb6 octahedra, and faces with three equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Ba–Sb bond distances ranging from 3.58–3.84 Å.more »« less
Materials Data on InSb3 by Materials Project

Dataset The Materials Project

InSb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In3+ is bonded to twelve equivalent Sb1- atoms to form InSb12 cuboctahedra that share corners with twelve equivalent InSb12 cuboctahedra, edges with twenty-four equivalent SbIn4Sb8 cuboctahedra, faces with six equivalent InSb12 cuboctahedra, and faces with twelve equivalent SbIn4Sb8 cuboctahedra. All In–Sb bond lengths are 3.40 Å. Sb1- is bonded to four equivalent In3+ and eight equivalent Sb1- atoms to form distorted SbIn4Sb8 cuboctahedra that share corners with twelve equivalent SbIn4Sb8 cuboctahedra, edges with eight equivalent InSb12 cuboctahedra, edges with sixteen equivalent SbIn4Sb8 cuboctahedra,more »« less

Similar Records