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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaAuO3 by Materials Project

LaAuO3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.69 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Au–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent La3+ and two equivalent Au3+ atoms. In the second O2- site, O2- is bonded to three equivalent La3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OLa3Au tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBi2Sb3O11 by Materials Project

NaBi2Sb3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.46 Å) and six longer (2.59 Å) Na–O bond lengths. Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.86 Å. Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing ONaBi3 tetrahedra. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Bi3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Bi3+, and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAlH6(OF3)2 by Materials Project

K(H3O)2AlF6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to two equivalent O2- and six equivalent F1- atoms. Both K–O bond lengths are 2.99 Å. All K–F bond lengths are 2.75 Å. Al3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Al–F bond lengths are 1.84 Å. H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.04 Å. The H–F bond length is 1.43 Å. O2- is bonded in a trigonal non-coplanar geometry to one K1+ and three equivalent H1+ atoms. F1- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cu3O5 by Materials Project

Sr2Cu3O5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.64 Å) and two longer (2.66 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 1.91–1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.99 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Cu2+ atoms to form distorted OSr2Cu3 trigonal bipyramids that share corners with seven OSr4Cu2 octahedra, corners with four equivalent OSr2Cu3 trigonal bipyramids, an edgeedge with one OSr4Cu2 octahedra, edges with two equivalent OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with nine OSr4Cu2 octahedra, corners with five equivalent OSr2Cu3 trigonal bipyramids, edges with four equivalent OSr4Cu2 octahedra, faces with two equivalent OSr4Cu2 octahedra, and faces with two equivalent OSr2Cu3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–64°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form OSr4Cu2 octahedra that share corners with ten OSr4Cu2 octahedra, corners with four equivalent OSr2Cu3 trigonal bipyramids, edges with two equivalent OSr4Cu2 octahedra, edges with two equivalent OSr2Cu3 trigonal bipyramids, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr2(FeAs)6 by Materials Project

NaSr2(FeAs)6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are four shorter (3.24 Å) and four longer (3.28 Å) Na–As bond lengths. Sr2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Sr–As bond distances ranging from 3.20–3.35 Å. There are two inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.32 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.34 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to one Na1+, three equivalent Sr2+, and four Fe+2.17+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to one Na1+, three equivalent Sr2+, and four equivalent Fe+2.17+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Sr2+, and four Fe+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Na(FeAs)6 by Materials Project

NaBa2(FeAs)6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Na–As bond distances ranging from 3.36–3.40 Å. Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.32–3.48 Å. There are two inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.34 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.33 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to one Na1+, three equivalent Ba2+, and four Fe+2.17+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to one Na1+, three equivalent Ba2+, and four equivalent Fe+2.17+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Ba2+, and four Fe+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrU4O10 by Materials Project

U4ZrO10 is Fluorite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.32 Å) and six longer (2.34 Å) U–O bond lengths. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.36 Å. In the third U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are five shorter (2.34 Å) and three longer (2.35 Å) U–O bond lengths. In the fourth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.30–2.36 Å. In the fifth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.37 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.25–2.30 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the second O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the third O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the fourth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the fifth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the sixth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OZrU3 tetrahedra. In the seventh O2- site, O2- is bonded to four U4+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the eighth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the ninth O2- site, O2- is bonded to four U4+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the tenth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr2U2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa4Si8H16O28F by Materials Project

KCa4Si8H16O28F crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 3.00 Å. Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one CaO6F pentagonal bipyramid, corners with four equivalent SiO4 tetrahedra, and faces with two equivalent CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.42–2.52 Å. The Ca–F bond length is 2.44 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6F pentagonal bipyramids and corners with three equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Ca2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Si4+ atom. F1- is bonded in a square co-planar geometry to four equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Nd(MnSi)6 by Materials Project

NdLa2(MnSi)6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.12 Å. La3+ is bonded in a body-centered cubic geometry to eight Si4- atoms. There are four shorter (3.13 Å) and four longer (3.14 Å) La–Si bond lengths. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.39 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.38 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.65 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.72 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Mn+2.50+, and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(Mo3Se4)2 by Materials Project

Ce(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ce3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.87 Å) and six longer (3.13 Å) Ce–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.76 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ce3+ and four equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ce3+ and three equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(Mo3S4)2 by Materials Project

SmMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.77 Å) and six longer (3.01 Å) Sm–S bond lengths. Mo+2.17+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Sm3+ and four equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Sm3+ and three equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cu3O5 by Materials Project

Sr2Cu3O5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.63 Å) and two longer (2.74 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 is two shorter (1.94 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two Cu2+ atoms to form a mixture of edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 2–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Hg3Se4 by Materials Project

Rb2Hg3Se4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.60–3.94 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Hg–Se bond lengths are 2.75 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se2- atoms. There are two shorter (2.53 Å) and two longer (3.33 Å) Hg–Se bond lengths. Se2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ba(FeAs)6 by Materials Project

K2Ba(FeAs)6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of K–As bond distances ranging from 3.32–3.45 Å. Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.38–3.41 Å. There are two inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.34 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Fe–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to three equivalent K1+, one Ba2+, and four Fe+2.33+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to three equivalent K1+, one Ba2+, and four equivalent Fe+2.33+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and four Fe+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(Mo6S7)2 by Materials Project

K(Mo6S7)2 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (3.00 Å) and six longer (3.38 Å) K–S bond lengths. There are two inequivalent Mo+2.25+ sites. In the first Mo+2.25+ site, Mo+2.25+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.44–2.57 Å. In the second Mo+2.25+ site, Mo+2.25+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Mo+2.25+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.25+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLi2Br3 by Materials Project

CsLi2Br3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.69–3.79 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing LiBr5 trigonal bipyramids. There are a spread of Li–Br bond distances ranging from 2.60–2.90 Å. In the second Li1+ site, Li1+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing LiBr5 trigonal bipyramids. There are a spread of Li–Br bond distances ranging from 2.59–2.90 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four Li1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four Li1+ atoms. In the third Br1- site, Br1- is bonded to four equivalent Cs1+ and two Li1+ atoms to form a mixture of distorted corner and edge-sharing BrCs4Li2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa2(FeAs)6 by Materials Project

KBa2(FeAs)6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are four shorter (3.39 Å) and four longer (3.43 Å) K–As bond lengths. Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.35–3.49 Å. There are two inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.33 Å) Fe–As bond lengths. In the second Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.35 Å) Fe–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to one K1+, three equivalent Ba2+, and four equivalent Fe+2.17+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to one K1+, three equivalent Ba2+, and four Fe+2.17+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and four Fe+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mn3Se4 by Materials Project

Cs2Mn3Se4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.75–3.96 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing MnSe4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.61 Å) Mn–Se bond lengths. In the second Mn2+ site, Mn2+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing MnSe4 tetrahedra. All Mn–Se bond lengths are 2.58 Å. Se2- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and three Mn2+ atoms.

36 MATERIALS SCIENCE↗