Materials Data on Ba17Er16Zn8Pt4O57 by Materials Project

doi:10.17188/1271961

Title: Materials Data on Ba17Er16Zn8Pt4O57 by Materials Project

Dataset
Other Related Research

Abstract

Ba17Er16Pt4Zn8O57 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.26 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.34 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.33 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.87 Å) and eight longer (2.93 Å) Ba–O bond lengths. There are four inequivalent Er sites. In the first Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three ErO7 pentagonal bipyramids,more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-561249

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; Ba17Er16Zn8Pt4O57; Ba-Er-O-Pt-Zn

OSTI Identifier:: 1271961

DOI:: https://doi.org/10.17188/1271961

Citation Formats


                    The Materials Project. Materials Data on Ba17Er16Zn8Pt4O57 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271961.

Copy to clipboard


                    The Materials Project. Materials Data on Ba17Er16Zn8Pt4O57 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271961

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ba17Er16Zn8Pt4O57 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271961.  https://www.osti.gov/servlets/purl/1271961. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1271961,

  title        = {Materials Data on Ba17Er16Zn8Pt4O57 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba17Er16Pt4Zn8O57 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.26 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.34 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.33 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.87 Å) and eight longer (2.93 Å) Ba–O bond lengths. There are four inequivalent Er sites. In the first Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three ErO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Er–O bond distances ranging from 2.27–2.39 Å. In the second Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one ErO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one ErO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.28–2.43 Å. In the third Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent ErO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Er–O bond distances ranging from 2.22–2.53 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Er–O bond distances ranging from 2.29–2.47 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ErO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two ErO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Zn–O bond distances ranging from 1.96–2.15 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four ErO7 pentagonal bipyramids and edges with two equivalent ErO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.16 Å. There are ten inequivalent O sites. In the first O site, O is bonded to two Ba, three Er, and one Zn atom to form distorted OBa2Er3Zn octahedra that share corners with ten OBa4ErZn octahedra, edges with two equivalent OBa2Er3Zn octahedra, and faces with four OBa2Er4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. In the second O site, O is bonded to three Ba, one Er, one Pt, and one Zn atom to form distorted OBa3ErZnPt octahedra that share corners with eight OBa4ErZn octahedra and faces with five OBa5Zn octahedra. The corner-sharing octahedra tilt angles range from 47–58°. In the third O site, O is bonded in a 4-coordinate geometry to two Ba, three Er, and one Zn atom. In the fourth O site, O is bonded to four Ba, one Er, and one Pt atom to form distorted OBa4ErPt octahedra that share corners with eight OBa4ErZn octahedra, edges with five OBa4ErZn octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 3–59°. In the fifth O site, O is bonded in a 6-coordinate geometry to three Ba, two Er, and one Pt atom. In the sixth O site, O is bonded to four Ba, one Er, and one Zn atom to form distorted OBa4ErZn octahedra that share corners with nine OBa4ErZn octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Er3Zn octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the seventh O site, O is bonded in a 4-coordinate geometry to two Ba, three Er, and one Zn atom. In the eighth O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa5Zn octahedra, edges with eight OBa4ErZn octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the ninth O site, O is bonded to four equivalent Ba, one Er, and one Pt atom to form OBa4ErPt octahedra that share corners with nine OBa4ErPt octahedra, edges with five equivalent OBa4ErPt octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the tenth O site, O is bonded to two equivalent Ba and four equivalent Er atoms to form OBa2Er4 octahedra that share corners with ten OBa2Er4 octahedra and faces with eight equivalent OBa2Er3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},

  doi          = {10.17188/1271961},

  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/10.17188/1271961

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