Materials Data on Y4US7 by Materials Project

doi:10.17188/1749441

Title: Materials Data on Y4US7 by Materials Project

Dataset
Other Related Research

Abstract

UY4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. U is bonded to six S atoms to form US6 octahedra that share corners with three YS6 octahedra, corners with six YS7 pentagonal bipyramids, edges with two equivalent US6 octahedra, edges with three equivalent YS6 octahedra, and an edgeedge with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of U–S bond distances ranging from 2.70–2.82 Å. There are four inequivalent Y sites. In the first Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with four equivalent US6 octahedra, corners with four YS6 octahedra, an edgeedge with one US6 octahedra, edges with three equivalent YS6 octahedra, edges with two equivalent YS7 pentagonal bipyramids, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–67°. There are a spread of Y–S bond distances ranging from 2.75–2.96 Å. In the second Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with two equivalent US6 octahedra, corners with six YS6 octahedra, edges with four YS6 octahedra, edges with two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1216101

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; Y4US7; S-U-Y

OSTI Identifier:: 1749441

DOI:: https://doi.org/10.17188/1749441

Citation Formats


                    The Materials Project. Materials Data on Y4US7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749441.

Copy to clipboard


                    The Materials Project. Materials Data on Y4US7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749441

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Y4US7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749441.  https://www.osti.gov/servlets/purl/1749441. Pub date:Sun May 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1749441,

  title        = {Materials Data on Y4US7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UY4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. U is bonded to six S atoms to form US6 octahedra that share corners with three YS6 octahedra, corners with six YS7 pentagonal bipyramids, edges with two equivalent US6 octahedra, edges with three equivalent YS6 octahedra, and an edgeedge with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of U–S bond distances ranging from 2.70–2.82 Å. There are four inequivalent Y sites. In the first Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with four equivalent US6 octahedra, corners with four YS6 octahedra, an edgeedge with one US6 octahedra, edges with three equivalent YS6 octahedra, edges with two equivalent YS7 pentagonal bipyramids, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–67°. There are a spread of Y–S bond distances ranging from 2.75–2.96 Å. In the second Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with two equivalent US6 octahedra, corners with six YS6 octahedra, edges with four YS6 octahedra, edges with two equivalent YS7 pentagonal bipyramids, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–68°. There are a spread of Y–S bond distances ranging from 2.73–2.97 Å. In the third Y site, Y is bonded to six S atoms to form YS6 octahedra that share a cornercorner with one YS6 octahedra, corners with two equivalent US6 octahedra, corners with six YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with three equivalent US6 octahedra, and an edgeedge with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Y–S bond distances ranging from 2.70–2.80 Å. In the fourth Y site, Y is bonded to six S atoms to form YS6 octahedra that share a cornercorner with one US6 octahedra, a cornercorner with one YS6 octahedra, corners with four YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, and edges with six YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Y–S bond distances ranging from 2.68–2.75 Å. There are seven inequivalent S sites. In the first S site, S is bonded to one U and three Y atoms to form distorted SY3U tetrahedra that share corners with three SY3U tetrahedra, corners with nine SY4U trigonal bipyramids, and edges with four SY5 trigonal bipyramids. In the second S site, S is bonded to four Y atoms to form distorted SY4 tetrahedra that share corners with three SY3U tetrahedra, corners with nine SY4U trigonal bipyramids, and edges with four SY5 trigonal bipyramids. In the third S site, S is bonded to one U and four Y atoms to form SY4U trigonal bipyramids that share corners with five SY3U tetrahedra, corners with four SY5 trigonal bipyramids, an edgeedge with one SY4 tetrahedra, and edges with five SY4U trigonal bipyramids. In the fourth S site, S is bonded to two equivalent U and three Y atoms to form SY3U2 trigonal bipyramids that share corners with five SY3U tetrahedra, corners with four SY5 trigonal bipyramids, an edgeedge with one SY3U tetrahedra, and edges with five SY4U trigonal bipyramids. In the fifth S site, S is bonded in a square co-planar geometry to two equivalent U and two equivalent Y atoms. In the sixth S site, S is bonded to five Y atoms to form distorted SY5 trigonal bipyramids that share corners with four equivalent SY3U tetrahedra, corners with six SY5 trigonal bipyramids, edges with three SY3U tetrahedra, and edges with six SY3U2 trigonal bipyramids. In the seventh S site, S is bonded to five Y atoms to form distorted SY5 trigonal bipyramids that share corners with four equivalent SY4 tetrahedra, corners with six SY4U trigonal bipyramids, edges with three SY3U tetrahedra, and edges with six SY4U trigonal bipyramids.},

  doi          = {10.17188/1749441},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1749441

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.
Materials Data on Sr2H5Rh by Materials Project

Dataset The Materials Project

Sr2RhH5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Sr–H bond distances ranging from 2.68–2.75 Å. Rh is bonded in a square pyramidal geometry to five H atoms. There is four shorter (1.69 Å) and one longer (1.80 Å) Rh–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Sr and one Rh atom to form a mixture of corner, edge, and face-sharing HSr4Rh square pyramids. In the second Hmore »« less
Materials Data on UTeO5 by Materials Project

Dataset The Materials Project

UTeO5 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one UTeO5 sheet oriented in the (1, 0, 0) direction. U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.44 Å. Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.07 Å) Te–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. Inmore »« less
Materials Data on MnIn2O4 by Materials Project

Dataset The Materials Project

MnIn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with twelve equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–O bond lengths are 2.13 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. O2- is bonded to one Mn2+ and three equivalent In3+ atoms to form a mixture ofmore »« less

Similar Records