Materials Data on Nd2P2H8S4O15 by Materials Project

doi:10.17188/1676643

Title: Materials Data on Nd2P2H8S4O15 by Materials Project

Abstract

Nd2P2H8S2O15(S)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules and two Nd2P2H8S2O15 sheets oriented in the (0, 1, 0) direction. In each Nd2P2H8S2O15 sheet, there are two inequivalent Nd3+ sites. In the first 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 2.34–2.97 Å. In the second 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 2.42–2.55 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. Inmore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-1221087

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Nd2P2H8S4O15; H-Nd-O-P-S

OSTI Identifier:: 1676643

DOI:: https://doi.org/10.17188/1676643

Citation Formats


                    The Materials Project. Materials Data on Nd2P2H8S4O15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676643.

Copy to clipboard


                    The Materials Project. Materials Data on Nd2P2H8S4O15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676643

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Nd2P2H8S4O15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676643.  https://www.osti.gov/servlets/purl/1676643. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1676643,

  title        = {Materials Data on Nd2P2H8S4O15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd2P2H8S2O15(S)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules and two Nd2P2H8S2O15 sheets oriented in the (0, 1, 0) direction. In each Nd2P2H8S2O15 sheet, there are two inequivalent Nd3+ sites. In the first 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 2.34–2.97 Å. In the second 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 2.42–2.55 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S+1.50+ sites. In the first S+1.50+ site, S+1.50+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.62 Å. In the second S+1.50+ site, S+1.50+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.64 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one O2- atom. The O–O bond length is 1.36 Å. In the second O2- site, O2- is bonded in an L-shaped geometry to one Nd3+ and one O2- atom. The O–O bond length is 1.36 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to one Nd3+ and one O2- atom. The O–O bond length is 1.39 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd3+ and one S+1.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one O2- atom. In the tenth O2- site, O2- is bonded in a water-like geometry to two O2- atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S+1.50+ atom.},

  doi          = {10.17188/1676643},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1676643

Save / Share:

Export Metadata

Save to My Library

The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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

Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)