Materials Data on K3Nd(BO3)2 by Materials Project

doi:10.17188/1759940

Title: Materials Data on K3Nd(BO3)2 by Materials Project

Dataset
Other Related Research

Abstract

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. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+, one Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distortedmore »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1211700

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(BO3)2; B-K-Nd-O

OSTI Identifier:: 1759940

DOI:: https://doi.org/10.17188/1759940

Citation Formats


                    The Materials Project. Materials Data on K3Nd(BO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759940.

Copy to clipboard


                    The Materials Project. Materials Data on K3Nd(BO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1759940

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on K3Nd(BO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1759940.  https://www.osti.gov/servlets/purl/1759940. Pub date:Thu Sep 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1759940,

  title        = {Materials Data on K3Nd(BO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {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. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+, one Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Nd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Nd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Nd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+, one Nd3+, and one B3+ atom.},

  doi          = {10.17188/1759940},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1759940

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(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(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 by Materials Project

Dataset The Materials Project

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. Ndmore »« less

Similar Records