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At least 415 records · Page 23
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DOE OSTI2020

Materials Data on CeZr7O16 by Materials Project

CeZr7O16 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.43 Å) Ce–O bond lengths. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.46 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.57 Å. In the third Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.13 Å) and four longer (2.37 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCeZr3 tetrahedra. In the second O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCeZr3 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Fe3Si2 by Materials Project

Mn3Fe3Si2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to four Fe and four Si atoms. There are three shorter (2.43 Å) and one longer (2.44 Å) Mn–Fe bond lengths. All Mn–Si bond lengths are 2.43 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven Fe and four Si atoms. There are four shorter (2.43 Å) and three longer (2.81 Å) Mn–Fe bond lengths. All Mn–Si bond lengths are 2.43 Å. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven Fe and four Si atoms. There are four shorter (2.43 Å) and three longer (2.81 Å) Mn–Fe bond lengths. There are three shorter (2.43 Å) and one longer (2.44 Å) Mn–Si bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to five Mn and three equivalent Fe atoms. All Fe–Fe bond lengths are 2.43 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to seven Mn and one Fe atom. The Fe–Fe bond length is 2.43 Å. In the third Fe site, Fe is bonded in a 8-coordinate geometry to six Mn, four Fe, and four Si atoms. All Fe–Si bond lengths are 2.43 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to five Mn and three equivalent Fe atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to seven Mn and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Fe4Co8Si by Materials Project

Fe4Co8Ga3Si is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Co atoms. There are a spread of Fe–Co bond distances ranging from 2.47–2.54 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Co atoms. There are a spread of Fe–Co bond distances ranging from 2.41–2.49 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four Fe and four Ga atoms. There are three shorter (2.47 Å) and one longer (2.48 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe and four Ga atoms. There are three shorter (2.47 Å) and one longer (2.49 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to four equivalent Fe, one Ga, and three equivalent Si atoms. The Co–Ga bond length is 2.50 Å. All Co–Si bond lengths are 2.45 Å. In the fourth Co site, Co is bonded in a body-centered cubic geometry to four Fe, three equivalent Ga, and one Si atom. All Co–Ga bond lengths are 2.49 Å. The Co–Si bond length is 2.38 Å. In the fifth Co site, Co is bonded in a distorted body-centered cubic geometry to four equivalent Fe, one Ga, and three equivalent Si atoms. The Co–Ga bond length is 2.50 Å. All Co–Si bond lengths are 2.45 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Co atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight Co atoms. Si is bonded in a distorted body-centered cubic geometry to eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr5O12 by Materials Project

YZr5O12 is Fluorite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.40 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.40 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.38 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.37 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the second O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the third O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the fourth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the fifth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the sixth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Sb2PtRh by Materials Project

Mn2RhPtSb2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to three equivalent Pt2- and four Sb3- atoms. All Mn–Pt bond lengths are 3.10 Å. There are three shorter (2.69 Å) and one longer (2.73 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to three equivalent Pt2- and four Sb3- atoms. All Mn–Pt bond lengths are 3.11 Å. There are one shorter (2.64 Å) and three longer (2.68 Å) Mn–Sb bond lengths. Rh4+ is bonded to four Sb3- atoms to form corner-sharing RhSb4 tetrahedra. All Rh–Sb bond lengths are 2.67 Å. Pt2- is bonded in a 10-coordinate geometry to six Mn2+ and four Sb3- atoms. There are three shorter (2.70 Å) and one longer (2.72 Å) Pt–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a body-centered cubic geometry to four Mn2+, one Rh4+, and three equivalent Pt2- atoms. In the second Sb3- site, Sb3- is bonded in a body-centered cubic geometry to four Mn2+, three equivalent Rh4+, and one Pt2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2CoNiSb2 by Materials Project

Mn2CoNiSb2 is Fluorite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Sb3- atoms to form MnSb4 tetrahedra that share corners with four equivalent NiSb4 tetrahedra, corners with twelve MnSb4 tetrahedra, edges with three equivalent CoSb4 tetrahedra, and edges with three equivalent NiSb4 tetrahedra. There are one shorter (2.59 Å) and three longer (2.61 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded to four Sb3- atoms to form MnSb4 tetrahedra that share corners with four equivalent CoSb4 tetrahedra, corners with twelve MnSb4 tetrahedra, edges with three equivalent CoSb4 tetrahedra, and edges with three equivalent NiSb4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.64 Å) Mn–Sb bond lengths. Co1+ is bonded to four Sb3- atoms to form CoSb4 tetrahedra that share corners with four equivalent MnSb4 tetrahedra, corners with six equivalent CoSb4 tetrahedra, corners with six equivalent NiSb4 tetrahedra, and edges with six MnSb4 tetrahedra. All Co–Sb bond lengths are 2.61 Å. Ni1+ is bonded to four Sb3- atoms to form NiSb4 tetrahedra that share corners with four equivalent MnSb4 tetrahedra, corners with six equivalent CoSb4 tetrahedra, corners with six equivalent NiSb4 tetrahedra, and edges with six MnSb4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.63 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a body-centered cubic geometry to four Mn2+, one Co1+, and three equivalent Ni1+ atoms. In the second Sb3- site, Sb3- is bonded in a body-centered cubic geometry to four Mn2+, three equivalent Co1+, and one Ni1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr3Cu8(BO3)8 by Materials Project

BaSr3Cu8(BO3)8 crystallizes in the orthorhombic P222 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.75 Å) and four longer (2.80 Å) Ba–O bond lengths. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.72 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.72 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.73 Å) Sr–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.99 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 one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, one Cu2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, one Cu2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Ratchet, swivel, tilt and roll: a complete description of subunit rotation in the ribosome

Protein synthesis by the ribosome requires large-scale rearrangements of the ‘small’ subunit (SSU; ~1 MDa), including inter- and intra-subunit rotational motions. However, with nearly 2000 structures of ribosomes and ribosomal subunits now publicly available, it is exceedingly difficult to design experiments based on analysis of all known rotation states. To overcome this, we developed an approach where the orientation of each SSU head and body is described in terms of three angular coordinates (rotation, tilt and tilt direction) and a single translation. By considering the entire RCSB PDB database, we describe 1208 fully-assembled ribosome complexes and 334 isolated small subunits, which span >50 species. This reveals aspects of subunit rearrangements that are universal, and others that are organism/domain-specific. For example, we show that tilt-like rearrangements of the SSU body (i.e. ‘rolling’) are pervasive in both prokaryotic and eukaryotic (cytosolic and mitochondrial) ribosomes. As another example, domain orientations associated with frameshifting in bacteria are similar to those found in eukaryotic ribosomes. Together, this study establishes a common foundation with which structural, simulation, single-molecule and biochemical efforts can more precisely interrogate the dynamics of this prototypical molecular machine.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on TbGd2Ga5O12 by Materials Project

TbGd2Ga5O12 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.47 Å) Tb–O bond lengths. There are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Gd–O bond lengths. In the third Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Gd–O bond lengths. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. There are four shorter (2.02 Å) and two longer (2.03 Å) Ga–O bond lengths. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.87 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.87 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.87 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Tb3+, one Gd3+, and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Tb3+, one Gd3+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY4Rh5 by Materials Project

CeY4Rh5 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ce–Rh bond lengths are 2.97 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight Rh atoms. There are four shorter (2.96 Å) and four longer (3.02 Å) Y–Rh bond lengths. In the second Y site, Y is bonded in a body-centered cubic geometry to eight Rh atoms. There are four shorter (2.98 Å) and four longer (2.99 Å) Y–Rh bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Y atoms. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight Y atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4CeZn5 by Materials Project

CeLa4Zn5 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ce–Zn bond lengths are 3.19 Å. There are two inequivalent La sites. In the first La site, La is bonded in a body-centered cubic geometry to eight Zn atoms. All La–Zn bond lengths are 3.23 Å. In the second La site, La is bonded in a body-centered cubic geometry to eight Zn atoms. There are four shorter (3.21 Å) and four longer (3.22 Å) La–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent La atoms. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight La atoms. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY4Zn5 by Materials Project

CeY4Zn5 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ce–Zn bond lengths are 3.14 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight Zn atoms. There are four shorter (3.11 Å) and four longer (3.13 Å) Y–Zn bond lengths. In the second Y site, Y is bonded in a body-centered cubic geometry to eight Zn atoms. There are four shorter (3.12 Å) and four longer (3.13 Å) Y–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Y atoms. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight Y atoms. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Nd(CuO4)2 by Materials Project

NdLa3(CuO4)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.74 Å) Nd–O bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.75 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.76 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.76 Å) La–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent La3+ atoms to form OLa2Nd2 tetrahedra that share corners with twelve OLa2Nd2Cu2 octahedra, corners with four equivalent OLa2Nd2 tetrahedra, edges with two OLa2Nd2Cu2 octahedra, and edges with four equivalent OLa2Nd2 tetrahedra. The corner-sharing octahedra tilt angles range from 11–69°. In the second O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with twelve OLa2Nd2Cu2 octahedra, corners with four equivalent OLa4 tetrahedra, edges with two OLa2Nd2Cu2 octahedra, and edges with four equivalent OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–68°. In the third O2- site, O2- is bonded to two equivalent Nd3+, two equivalent La3+, and two equivalent Cu2+ atoms to form distorted OLa2Nd2Cu2 octahedra that share corners with two equivalent OLa2Nd2Cu2 octahedra, corners with twelve OLa2Nd2 tetrahedra, edges with two equivalent OLa2Nd2Cu2 octahedra, edges with two OLa2Nd2 tetrahedra, and faces with four equivalent OLa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, corners with twelve OLa2Nd2 tetrahedra, edges with two equivalent OLa4Cu2 octahedra, edges with two OLa2Nd2 tetrahedra, and faces with four equivalent OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AcIn by Materials Project

Li2AcIn is Heusler structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Ac and four equivalent In atoms. There are one shorter (3.17 Å) and three longer (3.19 Å) Li–Ac bond lengths. There are one shorter (3.17 Å) and three longer (3.18 Å) Li–In bond lengths. Ac is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent In atoms. All Ac–In bond lengths are 3.67 Å. In is bonded in a body-centered cubic geometry to eight equivalent Li and six equivalent Ac atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAg5Se3 by Materials Project

CsAg5Se3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. All Cs–Se bond lengths are 3.82 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted corner-sharing AgSe4 tetrahedra. There are two shorter (2.70 Å) and two longer (2.98 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three equivalent Se2- atoms. There are one shorter (2.67 Å) and two longer (2.80 Å) Ag–Se bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–2.98 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to two equivalent Cs1+ and seven Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa4(FeO2)5 by Materials Project

SrCa4(FeO2)5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.66 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.58 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ca–O bond lengths are 2.59 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.01 Å. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.01 Å. In the third Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Fe2+ atoms to form a mixture of edge, corner, and face-sharing OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Fe2+ atoms to form OCa4Fe2 octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four equivalent OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Fe2+ atoms to form a mixture of edge, corner, and face-sharing OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZr4O10 by Materials Project

CeZr4O10 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.32 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Zr–O bond lengths are 2.24 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Zr–O bond lengths are 2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCe2Zr2 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al15Ni3Ge4 by Materials Project

Al15Ge4Ni3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to eight Al atoms. All Ni–Al bond lengths are 2.43 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four Ge atoms. There are two shorter (2.66 Å) and two longer (2.73 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Ni and one Ge atom. The Al–Ge bond length is 2.54 Å. In the third Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Ni and one Ge atom. The Al–Ge bond length is 2.63 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Al atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Al atoms.

36 MATERIALS SCIENCE↗