Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “three body”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CePr4O10 by Materials Project

Pr4CeO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.49 Å. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Pr4+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCePr3 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Pr4+ atoms to form OPr4 tetrahedra that share corners with sixteen equivalent OCePr3 tetrahedra and edges with six OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5(FeSb)4 by Materials Project

Ti5(FeSb)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are one shorter (2.71 Å) and three longer (2.74 Å) Ti–Fe bond lengths. There are three shorter (2.81 Å) and one longer (2.85 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are one shorter (2.64 Å) and three longer (2.78 Å) Ti–Fe bond lengths. There are one shorter (2.63 Å) and three longer (2.70 Å) Ti–Sb bond lengths. In the third Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are one shorter (2.64 Å) and three longer (2.69 Å) Ti–Fe bond lengths. There are three shorter (2.67 Å) and one longer (2.74 Å) Ti–Sb bond lengths. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are three shorter (2.72 Å) and one longer (2.79 Å) Ti–Fe bond lengths. There are three shorter (2.70 Å) and one longer (2.71 Å) Ti–Sb bond lengths. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are one shorter (2.61 Å) and three longer (2.69 Å) Ti–Fe bond lengths. There are one shorter (2.78 Å) and three longer (2.84 Å) Ti–Sb bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to seven Ti atoms. In the second Fe site, Fe is bonded in a 11-coordinate geometry to five Ti and six Sb atoms. There are three shorter (2.96 Å) and three longer (3.26 Å) Fe–Sb bond lengths. In the third Fe site, Fe is bonded in a 4-coordinate geometry to four Ti and six Sb atoms. There are three shorter (3.06 Å) and three longer (3.18 Å) Fe–Sb bond lengths. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to four Ti and six Sb atoms. There are three shorter (3.04 Å) and three longer (3.15 Å) Fe–Sb bond lengths. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to five Ti and three equivalent Fe atoms. In the second Sb site, Sb is bonded to four Ti and six Fe atoms to form a mixture of distorted face and corner-sharing SbTi4Fe6 tetrahedra. In the third Sb site, Sb is bonded in a 10-coordinate geometry to seven Ti and three equivalent Fe atoms. In the fourth Sb site, Sb is bonded to four Ti and six Fe atoms to form a mixture of distorted face and corner-sharing SbTi4Fe6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Mn3Sb3O14 by Materials Project

Tm2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.26–2.49 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are four shorter (1.98 Å) and two longer (2.16 Å) Mn–O bond lengths. In the second Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.61 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.26–2.57 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–56°. There is two shorter (1.95 Å) and four longer (2.01 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sb–O bond distances ranging from 1.98–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two Mn+2.33+ atoms to form OTm2Mn2 tetrahedra that share corners with six OTm2Mn2 tetrahedra and an edgeedge with one OTm2MnSb tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tm3+, one Mn+2.33+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OTm2MnSb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.33+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Tm3+, two Mn+2.33+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Tm3+, one Mn+2.33+, and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mn3Sb3O14 by Materials Project

Y2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.53 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are four shorter (1.98 Å) and two longer (2.15 Å) Mn–O bond lengths. In the second Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.61 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.24–2.57 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–55°. There is two shorter (1.95 Å) and four longer (2.01 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There is two shorter (1.98 Å) and four longer (2.01 Å) Sb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two Mn+2.33+ atoms to form OY2Mn2 tetrahedra that share corners with six OY2Mn2 tetrahedra and an edgeedge with one OY2MnSb tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+, one Mn+2.33+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OY2MnSb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.33+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two Mn+2.33+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, one Mn+2.33+, and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Co3Sn2 by Materials Project

Ti2Co3Sn2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to seven Co and six Sn atoms. There are a spread of Ti–Co bond distances ranging from 2.56–2.63 Å. There are three shorter (2.99 Å) and three longer (3.11 Å) Ti–Sn bond lengths. In the second Ti site, Ti is bonded in a 11-coordinate geometry to five Co and six Sn atoms. There are a spread of Ti–Co bond distances ranging from 2.57–2.65 Å. There are three shorter (2.92 Å) and three longer (2.97 Å) Ti–Sn bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to four Ti and four Sn atoms. There are one shorter (2.63 Å) and three longer (2.64 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to four Ti and four Sn atoms. There are three shorter (2.55 Å) and one longer (2.58 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to four Ti and four Sn atoms. All Co–Sn bond lengths are 2.64 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ti and seven Co atoms. In the second Sn site, Sn is bonded in a 11-coordinate geometry to six Ti and five Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(BiO3)2 by Materials Project

Bi2UO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. U6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.01 Å) and six longer (2.32 Å) U–O bond lengths. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent U6+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaDy3Ti2(SbO7)2 by Materials Project

NaDy3Ti2(SbO7)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. There are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.75 Å. In the second Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.56 Å. In the third Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.58 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Ti–O bond distances ranging from 1.92–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four SbO6 octahedra, and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Ti–O bond distances ranging from 1.94–1.99 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four TiO6 octahedra, and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four TiO6 octahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Dy3+ atoms to form ONaDy3 tetrahedra that share corners with six ONaDy3 tetrahedra and an edgeedge with one ONaDySb2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Dy3+, one Ti4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Dy3+, one Ti4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to one Na1+, one Dy3+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing ONaDySb2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+, one Ti4+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+, one Ti4+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaBi6(PO5)4 by Materials Project

CaBi6(PO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.70 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.42 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.73 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.78 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share a cornercorner with one OCaBi3 tetrahedra and edges with two OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCaBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMn2V3(PbO6)2 by Materials Project

NaPb2Mn2V3O12 is Esseneite-derived structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.58 Å) and four longer (2.75 Å) Na–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.75 Å) and two longer (1.76 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All V–O bond lengths are 1.76 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are two shorter (2.18 Å) and four longer (2.20 Å) Mn–O bond lengths. Pb2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one V5+, one Mn2+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one V5+, one Mn2+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one V5+, one Mn2+, and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6NbH16 by Materials Project

Mg6NbH16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight H+0.88- atoms. There are four shorter (1.98 Å) and four longer (2.12 Å) Mg–H bond lengths. Nb2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.88- atoms. All Nb–H bond lengths are 1.90 Å. There are two inequivalent H+0.88- sites. In the first H+0.88- site, H+0.88- is bonded to three equivalent Mg2+ and one Nb2+ atom to form a mixture of edge and corner-sharing HMg3Nb tetrahedra. In the second H+0.88- site, H+0.88- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTi3FeO8 by Materials Project

RbTi3FeO8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.08 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.87–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Ti4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one Ti4+, and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5Ni8Sn3 by Materials Project

Mn5Ni8Sn3 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and six Sn atoms. There are a spread of Mn–Ni bond distances ranging from 2.58–2.67 Å. There are three shorter (2.99 Å) and three longer (3.00 Å) Mn–Sn bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and three equivalent Sn atoms. There are a spread of Mn–Ni bond distances ranging from 2.44–2.64 Å. All Mn–Sn bond lengths are 3.00 Å. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Ni atoms. There are two shorter (2.48 Å) and six longer (2.56 Å) Mn–Ni bond lengths. In the fourth Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and six Sn atoms. There are a spread of Mn–Ni bond distances ranging from 2.58–2.67 Å. There are three shorter (2.99 Å) and three longer (3.00 Å) Mn–Sn bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to seven Mn and one Sn atom. There are a spread of Ni–Mn bond distances ranging from 2.44–2.59 Å. The Ni–Sn bond length is 2.63 Å. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four Sn atoms. There are three shorter (2.58 Å) and one longer (2.63 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to five Mn and three equivalent Sn atoms. All Ni–Sn bond lengths are 2.61 Å. In the fourth Ni site, Ni is bonded in a distorted body-centered cubic geometry to seven Mn and one Sn atom. The Ni–Sn bond length is 2.63 Å. In the fifth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Sn atoms. All Ni–Sn bond lengths are 2.59 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six Mn and eight Ni atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Mn and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBrF4 by Materials Project

KBrF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight F atoms. There are four shorter (2.78 Å) and four longer (2.79 Å) K–F bond lengths. Br is bonded in a 4-coordinate geometry to four F atoms. There are three shorter (2.04 Å) and one longer (2.05 Å) Br–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and one Br atom. In the second F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and one Br atom. In the third F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and one Br atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Ni4Sn by Materials Project

Mn3Ni4Sn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and three equivalent Sn atoms. There are a spread of Mn–Ni bond distances ranging from 2.47–2.78 Å. All Mn–Sn bond lengths are 3.00 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight Ni atoms. There are two shorter (2.48 Å) and six longer (2.54 Å) Mn–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to five Mn and three equivalent Sn atoms. All Ni–Sn bond lengths are 2.61 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to seven Mn and one Sn atom. The Ni–Sn bond length is 2.69 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Mn and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr4Cl10 by Materials Project

BaSr4Cl10 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are six shorter (3.14 Å) and two longer (3.22 Å) Ba–Cl bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.02–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.05–3.09 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form a mixture of corner and edge-sharing ClBa3Sr tetrahedra. All Cl–Ba bond lengths are 3.14 Å. The Cl–Sr bond length is 3.05 Å. In the second Cl1- site, Cl1- is bonded to one Ba2+ and three equivalent Sr2+ atoms to form ClBaSr3 tetrahedra that share corners with sixteen ClSr4 tetrahedra and edges with six ClBa3Sr tetrahedra. In the third Cl1- site, Cl1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form ClBa3Sr tetrahedra that share corners with sixteen ClBaSr3 tetrahedra and edges with six ClBa3Sr tetrahedra. In the sixth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra. In the seventh Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form ClBa3Sr tetrahedra that share corners with sixteen ClBaSr3 tetrahedra and edges with six ClBa3Sr tetrahedra. The Cl–Sr bond length is 3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Ni3Ge2 by Materials Project

Fe3Ni3Ge2 is Tungsten-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to seven Ni and four Ge atoms. There are four shorter (2.47 Å) and three longer (2.86 Å) Fe–Ni bond lengths. All Fe–Ge bond lengths are 2.48 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to seven Ni and four Ge atoms. There are a spread of Fe–Ni bond distances ranging from 2.48–2.86 Å. There are one shorter (2.47 Å) and three longer (2.48 Å) Fe–Ge bond lengths. In the third Fe site, Fe is bonded in a body-centered cubic geometry to four Ni and four Ge atoms. There are three shorter (2.48 Å) and one longer (2.51 Å) Fe–Ni bond lengths. There are one shorter (2.47 Å) and three longer (2.49 Å) Fe–Ge bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to six Fe, four Ni, and four Ge atoms. There are one shorter (2.46 Å) and three longer (2.48 Å) Ni–Ni bond lengths. There are three shorter (2.48 Å) and one longer (2.49 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 8-coordinate geometry to seven Fe, one Ni, and six Ge atoms. There are three shorter (2.86 Å) and three longer (2.87 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 8-coordinate geometry to five Fe, three equivalent Ni, and six Ge atoms. There are three shorter (2.85 Å) and three longer (2.87 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to five Fe and nine Ni atoms. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to seven Fe and seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrUO4 by Materials Project

SrUO4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.55 Å) and two longer (2.65 Å) Sr–O bond lengths. U6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (1.99 Å) and six longer (2.33 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three equivalent U6+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaUO4 by Materials Project

CaUO4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.45 Å) and six longer (2.46 Å) Ca–O bond lengths. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (1.99 Å) and six longer (2.31 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OCa3U tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three equivalent U6+ atoms to form a mixture of distorted edge and corner-sharing OCaU3 tetrahedra.

36 MATERIALS SCIENCE↗