Materials Data on K3Nd by Materials Project

doi:10.17188/1314894

Title: Materials Data on K3Nd by Materials Project

Dataset
Other Related Research

Abstract

K3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Nd atoms to form distorted KK8Nd4 cuboctahedra that share corners with four equivalent NdK12 cuboctahedra, corners with fourteen equivalent KK8Nd4 cuboctahedra, edges with six equivalent NdK12 cuboctahedra, edges with twelve equivalent KK8Nd4 cuboctahedra, faces with four equivalent NdK12 cuboctahedra, and faces with sixteen equivalent KK8Nd4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.22–4.44 Å. There are two shorter (4.33 Å) and two longer (4.34 Å) K–Nd bond lengths. Nd is bonded to twelve equivalent K atoms to form NdK12 cuboctahedra that share corners with six equivalent NdK12 cuboctahedra, corners with twelve equivalent KK8Nd4 cuboctahedra, edges with eighteen equivalent KK8Nd4 cuboctahedra, faces with eight equivalent NdK12 cuboctahedra, and faces with twelve equivalent KK8Nd4 cuboctahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-975838

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; K3Nd; K-Nd

OSTI Identifier:: 1314894

DOI:: https://doi.org/10.17188/1314894

Citation Formats


                    The Materials Project. Materials Data on K3Nd by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1314894.

Copy to clipboard


                    The Materials Project. Materials Data on K3Nd by Materials Project.  United States.  doi:https://doi.org/10.17188/1314894

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on K3Nd by Materials Project".  United States.  doi:https://doi.org/10.17188/1314894.  https://www.osti.gov/servlets/purl/1314894. Pub date:Sat Jul 18 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1314894,

  title        = {Materials Data on K3Nd by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Nd atoms to form distorted KK8Nd4 cuboctahedra that share corners with four equivalent NdK12 cuboctahedra, corners with fourteen equivalent KK8Nd4 cuboctahedra, edges with six equivalent NdK12 cuboctahedra, edges with twelve equivalent KK8Nd4 cuboctahedra, faces with four equivalent NdK12 cuboctahedra, and faces with sixteen equivalent KK8Nd4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.22–4.44 Å. There are two shorter (4.33 Å) and two longer (4.34 Å) K–Nd bond lengths. Nd is bonded to twelve equivalent K atoms to form NdK12 cuboctahedra that share corners with six equivalent NdK12 cuboctahedra, corners with twelve equivalent KK8Nd4 cuboctahedra, edges with eighteen equivalent KK8Nd4 cuboctahedra, faces with eight equivalent NdK12 cuboctahedra, and faces with twelve equivalent KK8Nd4 cuboctahedra.},

  doi          = {10.17188/1314894},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1314894

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on K3Nd(PO4)2 by Materials Project

Dataset The Materials Project

K3Nd(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.30 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.05 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging frommore »« less
Materials Data on K3Nd(Si2O5)3 by Materials Project

Dataset The Materials Project

K3NdSi6O15 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.92 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.06 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.12 Å. There aremore »« less
Materials Data on K3Nd(PS4)2 by Materials Project

Dataset The Materials Project

K3Nd(PS4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.87 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.71 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging frommore »« less
Materials Data on K3Nd(AsS4)2 by Materials Project

Dataset The Materials Project

K3Nd(AsS4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.62 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.61 Å. In the third K1+ site, K1+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. There are two shorter (3.18more »« less
Materials Data on K3Nd(BO3)2 by Materials Project

Dataset The Materials Project

K3Nd(BO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.12 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.16 Å. Nd3+ is bonded to seven O2- atoms to form corner-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.39–2.50 Å. Theremore »« less

Similar Records