Materials Data on Ca3Nd8(RuO6)4 by Materials Project

doi:10.17188/1684194

Title: Materials Data on Ca3Nd8(RuO6)4 by Materials Project

Dataset
Other Related Research

Abstract

Ca3Nd8(RuO6)4 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.86 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent RuO6 octahedra and edges with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Ca–O bond distances ranging from 2.38–2.46 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.97 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.82 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1214498

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; Ca3Nd8(RuO6)4; Ca-Nd-O-Ru

OSTI Identifier:: 1684194

DOI:: https://doi.org/10.17188/1684194

Citation Formats


                    The Materials Project. Materials Data on Ca3Nd8(RuO6)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684194.

Copy to clipboard


                    The Materials Project. Materials Data on Ca3Nd8(RuO6)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684194

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ca3Nd8(RuO6)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684194.  https://www.osti.gov/servlets/purl/1684194. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1684194,

  title        = {Materials Data on Ca3Nd8(RuO6)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3Nd8(RuO6)4 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.86 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent RuO6 octahedra and edges with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Ca–O bond distances ranging from 2.38–2.46 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.97 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.82 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.92 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.86 Å. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Ru–O bond distances ranging from 1.98–2.10 Å. In the second Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share an edgeedge with one CaO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.97–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, two Nd3+, and one Ru+4.50+ atom to form distorted OCaNd2Ru tetrahedra that share corners with five OCaNd2Ru tetrahedra and an edgeedge with one ONd3Ru tetrahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Nd3+ and one Ru+4.50+ atom. In the third O2- site, O2- is bonded to one Ca2+, two Nd3+, and one Ru+4.50+ atom to form distorted OCaNd2Ru tetrahedra that share corners with five OCaNd2Ru tetrahedra and an edgeedge with one ONd3Ru tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, three Nd3+, and one Ru+4.50+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, three Nd3+, and one Ru+4.50+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, three Nd3+, and one Ru+4.50+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ca2+, three Nd3+, and one Ru+4.50+ atom. In the eighth O2- site, O2- is bonded to three Nd3+ and one Ru+4.50+ atom to form a mixture of distorted edge and corner-sharing ONd3Ru tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, three Nd3+, and one Ru+4.50+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, three Nd3+, and one Ru+4.50+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, three Nd3+, and one Ru+4.50+ atom. In the twelfth O2- site, O2- is bonded to three Nd3+ and one Ru+4.50+ atom to form a mixture of distorted edge and corner-sharing ONd3Ru tetrahedra.},

  doi          = {10.17188/1684194},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1684194

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CaGa2Cu3(RuO6)2 by Materials Project

Dataset The Materials Project

CaCu3Ga2(RuO6)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with four equivalent RuO6 octahedra and faces with four equivalent GaO6 octahedra. All Ca–O bond lengths are 2.64 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. All Ru–O bond lengths are 1.99 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms.more »« less
Materials Data on La19(RuO6)8 by Materials Project

Dataset The Materials Project

La19(RuO6)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.83 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.11 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging frommore »« less
Materials Data on Tb5(RuO6)2 by Materials Project

Dataset The Materials Project

Tb5(RuO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TbO6 octahedra, corners with two equivalent RuO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, edges with two equivalent RuO6 octahedra, and edges with six TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Tb–O bond distances ranging from 2.29–2.39 Å. In the second Tb3+ site, Tb3+ is bonded to sevenmore »« less
Materials Data on Na3Pr14(RuO6)6 by Materials Project

Dataset The Materials Project

Na3Pr14(RuO6)6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.58 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share edges with three equivalent RuO6 octahedra. All Na–O bond lengths are 2.42 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometrymore »« less
Materials Data on Co7(RuO6)2 by Materials Project

Dataset The Materials Project

Co7(RuO6)2 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO4 tetrahedra, an edgeedge with one RuO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.97–2.08 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO4 tetrahedra, an edgeedge with one RuO6 octahedra, and edgesmore »« less

Similar Records