Materials Data on Ho6Pb2Se11 by Materials Project

doi:10.17188/1683173

Title: Materials Data on Ho6Pb2Se11 by Materials Project

Dataset
Other Related Research

Abstract

Ho6Pb2Se11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe6 octahedra, corners with two equivalent PbSe7 pentagonal bipyramids, and edges with five HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 9–43°. There are a spread of Ho–Se bond distances ranging from 2.81–2.89 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe6 octahedra, corners with two equivalent HoSe7 pentagonal bipyramids, and edges with five HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–43°. There are a spread of Ho–Se bond distances ranging from 2.80–2.97 Å. In the third Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe6 octahedra, corners with four equivalent PbSe7 pentagonal bipyramids, edges with five HoSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–48°. There are a spread of Ho–Se bond distances ranging from 2.81–2.92 Å. In the fourth Ho3+ site, Ho3+ ismore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-1224562

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; Ho6Pb2Se11; Ho-Pb-Se

OSTI Identifier:: 1683173

DOI:: https://doi.org/10.17188/1683173

Citation Formats


                    The Materials Project. Materials Data on Ho6Pb2Se11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1683173.

Copy to clipboard


                    The Materials Project. Materials Data on Ho6Pb2Se11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1683173

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ho6Pb2Se11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1683173.  https://www.osti.gov/servlets/purl/1683173. Pub date:Fri May 01 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1683173,

  title        = {Materials Data on Ho6Pb2Se11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ho6Pb2Se11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe6 octahedra, corners with two equivalent PbSe7 pentagonal bipyramids, and edges with five HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 9–43°. There are a spread of Ho–Se bond distances ranging from 2.81–2.89 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe6 octahedra, corners with two equivalent HoSe7 pentagonal bipyramids, and edges with five HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–43°. There are a spread of Ho–Se bond distances ranging from 2.80–2.97 Å. In the third Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe6 octahedra, corners with four equivalent PbSe7 pentagonal bipyramids, edges with five HoSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–48°. There are a spread of Ho–Se bond distances ranging from 2.81–2.92 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three HoSe6 octahedra, corners with four equivalent HoSe7 pentagonal bipyramids, edges with five HoSe6 octahedra, and an edgeedge with one HoSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–57°. There are a spread of Ho–Se bond distances ranging from 2.82–2.89 Å. In the fifth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with two HoSe6 octahedra, corners with two equivalent HoSe7 pentagonal bipyramids, corners with two equivalent PbSe7 pentagonal bipyramids, edges with two equivalent HoSe6 octahedra, edges with three equivalent HoSe7 pentagonal bipyramids, and edges with three equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Ho–Se bond distances ranging from 2.80–2.92 Å. In the sixth Ho3+ site, Ho3+ is bonded to seven Se2- atoms to form distorted HoSe7 pentagonal bipyramids that share corners with eight HoSe6 octahedra, edges with four HoSe6 octahedra, edges with two equivalent PbSe7 pentagonal bipyramids, and faces with two equivalent HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Ho–Se bond distances ranging from 2.86–3.23 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.91–3.65 Å. In the second Pb2+ site, Pb2+ is bonded to seven Se2- atoms to form distorted PbSe7 pentagonal bipyramids that share corners with eight HoSe6 octahedra, edges with four HoSe6 octahedra, edges with two equivalent HoSe7 pentagonal bipyramids, and faces with two equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–68°. There are a spread of Pb–Se bond distances ranging from 2.95–3.36 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ho3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ho3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Ho3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ho3+ and two equivalent Pb2+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ho3+ and one Pb2+ atom. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Ho3+ and one Pb2+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ho3+ and two equivalent Pb2+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ho3+ and one Pb2+ atom. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ho3+ and two equivalent Pb2+ atoms. In the eleventh Se2- site, Se2- is bonded to five Ho3+ atoms to form distorted edge-sharing SeHo5 trigonal bipyramids.},

  doi          = {10.17188/1683173},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1683173

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