Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “equivalent”

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 1,801 records · Page 100
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr(HoS2)3 by Materials Project

Pr(HoS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with three HoS6 octahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Ho–S bond distances ranging from 2.69–2.92 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with four equivalent HoS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ho–S bond distances ranging from 2.67–2.77 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four equivalent HoS6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ho–S bond distances ranging from 2.65–2.79 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the second S2- site, S2- is bonded to three Ho3+ and one Pr3+ atom to form distorted SPrHo3 trigonal pyramids that share corners with two equivalent SPr2Ho3 square pyramids, corners with four SPr2Ho3 trigonal bipyramids, corners with two equivalent SPrHo3 trigonal pyramids, edges with three equivalent SPr2Ho3 square pyramids, and edges with two equivalent SPr3Ho2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Ho3+ and two equivalent Pr3+ atoms to form distorted SPr2Ho3 square pyramids that share corners with six SPr2Ho3 trigonal bipyramids, corners with two equivalent SPrHo3 trigonal pyramids, edges with four equivalent SPr2Ho3 square pyramids, edges with two SPr2Ho3 trigonal bipyramids, and edges with three equivalent SPrHo3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Ho3+ and two equivalent Pr3+ atoms to form distorted SPr2Ho3 trigonal bipyramids that share corners with two equivalent SPr2Ho3 square pyramids, corners with two equivalent SPr3Ho2 trigonal bipyramids, corners with three equivalent SPrHo3 trigonal pyramids, an edgeedge with one SPr2Ho3 square pyramid, and edges with five SPr2Ho3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Ho3+ and three equivalent Pr3+ atoms to form distorted SPr3Ho2 trigonal bipyramids that share corners with four equivalent SPr2Ho3 square pyramids, corners with two equivalent SPr2Ho3 trigonal bipyramids, a cornercorner with one SPrHo3 trigonal pyramid, an edgeedge with one SPr2Ho3 square pyramid, edges with seven SPr2Ho3 trigonal bipyramids, and edges with two equivalent SPrHo3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg6Mo by Materials Project

KMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with four equivalent KMg12 cuboctahedra, corners with eight equivalent MoMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Mo2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with four equivalent MgK2Mg8Mo2 cuboctahedra, and faces with four equivalent MoMg12 cuboctahedra. There are four shorter (3.29 Å) and eight longer (3.43 Å) K–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Mo atoms to form distorted MgK2Mg8Mo2 cuboctahedra that share corners with twelve equivalent MgK2Mg8Mo2 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, edges with four equivalent MoMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with six equivalent MgK2Mg8Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.22 Å. There are one shorter (3.27 Å) and one longer (3.32 Å) Mg–Mo bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent Mo atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Mg–Mg bond lengths. Both Mg–Mo bond lengths are 2.96 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.98 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.97 Å. Mo is bonded to twelve Mg atoms to form MoMg12 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, corners with eight equivalent KMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, faces with four equivalent KMg12 cuboctahedra, and faces with four equivalent MgK2Mg8Mo2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaMn2FeO10 by Materials Project

CaSr3Mn2FeO10 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.74 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.74 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with four equivalent CaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.77 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with four equivalent CaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent FeO6 octahedra. There are eight shorter (2.70 Å) and four longer (2.73 Å) Ca–O bond lengths. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There is five shorter (1.93 Å) and one longer (1.94 Å) Mn–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two MnO6 octahedra, corners with four equivalent FeO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded to five Sr2+ and one Mn+4.50+ atom to form a mixture of distorted corner and edge-sharing OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 9°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Mn+4.50+ atom to form a mixture of distorted corner and edge-sharing OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 8°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mn+4.50+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Mn+4.50+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePd2Pt by Materials Project

CePtPd2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to four equivalent Pt and eight equivalent Pd atoms to form CePd8Pt4 cuboctahedra that share corners with twelve equivalent CePd8Pt4 cuboctahedra, edges with eight equivalent PtCe4Pd8 cuboctahedra, edges with sixteen equivalent PdCe4Pd4Pt4 cuboctahedra, faces with four equivalent PtCe4Pd8 cuboctahedra, faces with six equivalent CePd8Pt4 cuboctahedra, and faces with eight equivalent PdCe4Pd4Pt4 cuboctahedra. All Ce–Pt bond lengths are 2.95 Å. All Ce–Pd bond lengths are 2.95 Å. Pt is bonded to four equivalent Ce and eight equivalent Pd atoms to form PtCe4Pd8 cuboctahedra that share corners with twelve equivalent PtCe4Pd8 cuboctahedra, edges with eight equivalent CePd8Pt4 cuboctahedra, edges with sixteen equivalent PdCe4Pd4Pt4 cuboctahedra, faces with four equivalent CePd8Pt4 cuboctahedra, faces with six equivalent PtCe4Pd8 cuboctahedra, and faces with eight equivalent PdCe4Pd4Pt4 cuboctahedra. All Pt–Pd bond lengths are 2.95 Å. Pd is bonded to four equivalent Ce, four equivalent Pt, and four equivalent Pd atoms to form distorted PdCe4Pd4Pt4 cuboctahedra that share corners with twelve equivalent PdCe4Pd4Pt4 cuboctahedra, edges with eight equivalent CePd8Pt4 cuboctahedra, edges with eight equivalent PtCe4Pd8 cuboctahedra, edges with eight equivalent PdCe4Pd4Pt4 cuboctahedra, faces with four equivalent CePd8Pt4 cuboctahedra, faces with four equivalent PtCe4Pd8 cuboctahedra, and faces with ten equivalent PdCe4Pd4Pt4 cuboctahedra. All Pd–Pd bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Co9W by Materials Project

V2WCo9 is beta Cu3Ti-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with three equivalent WCo12 cuboctahedra, corners with six equivalent VCo12 cuboctahedra, corners with six equivalent CoV3Co8W cuboctahedra, edges with twenty-one CoV2Co8W2 cuboctahedra, faces with three equivalent WCo12 cuboctahedra, faces with four equivalent VCo12 cuboctahedra, and faces with twelve CoV3Co8W cuboctahedra. There are a spread of V–Co bond distances ranging from 2.46–2.53 Å. In the second V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six equivalent VCo12 cuboctahedra, corners with twelve CoV2Co8W2 cuboctahedra, edges with eighteen CoV2Co8W2 cuboctahedra, faces with four equivalent VCo12 cuboctahedra, faces with four equivalent WCo12 cuboctahedra, and faces with twelve CoV3Co8W cuboctahedra. There are six shorter (2.50 Å) and six longer (2.51 Å) V–Co bond lengths. W is bonded to twelve Co atoms to form WCo12 cuboctahedra that share corners with three equivalent VCo12 cuboctahedra, corners with six equivalent WCo12 cuboctahedra, corners with six equivalent CoV3Co8W cuboctahedra, edges with twenty-one CoV2Co8W2 cuboctahedra, faces with seven VCo12 cuboctahedra, and faces with twelve CoV3Co8W cuboctahedra. There are a spread of W–Co bond distances ranging from 2.50–2.55 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to three V, one W, and eight Co atoms to form distorted CoV3Co8W cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV2Co8W2 cuboctahedra, edges with three equivalent WCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoV3Co8W cuboctahedra, a faceface with one WCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoV3Co8W cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.59 Å. In the second Co site, Co is bonded to two V, two equivalent W, and eight Co atoms to form distorted CoV2Co8W2 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV2Co8W2 cuboctahedra, edges with two equivalent WCo12 cuboctahedra, edges with five VCo12 cuboctahedra, edges with fourteen CoV3Co8W cuboctahedra, faces with two VCo12 cuboctahedra, faces with two equivalent WCo12 cuboctahedra, and faces with fifteen CoV3Co8W cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.57 Å. In the third Co site, Co is bonded to three V, one W, and eight Co atoms to form distorted CoV3Co8W cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with two equivalent WCo12 cuboctahedra, corners with fourteen CoV3Co8W cuboctahedra, edges with two equivalent WCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with twelve CoV3Co8W cuboctahedra, a faceface with one WCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with sixteen CoV3Co8W cuboctahedra. There are three shorter (2.48 Å) and two longer (2.53 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to three V, one W, and eight Co atoms to form distorted CoV3Co8W cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV2Co8W2 cuboctahedra, edges with three equivalent WCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoV3Co8W cuboctahedra, a faceface with one WCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoV3Co8W cuboctahedra. Both Co–V bond lengths are 2.51 Å. The Co–W bond length is 2.50 Å. There are a spread of Co–Co bond distances ranging from 2.43–2.59 Å. In the fifth Co site, Co is bonded to two V, two equivalent W, and eight Co atoms to form distorted CoV2Co8W2 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV2Co8W2 cuboctahedra, edges with two equivalent WCo12 cuboctahedra, edges with five VCo12 cuboctahedra, edges with fourteen CoV3Co8W cuboctahedra, faces with two VCo12 cuboctahedra, faces with two equivalent WCo12 cuboctahedra, and faces with fifteen CoV3Co8W cuboctahedra. There are one shorter (2.46 Å) and one longer (2.50 Å) Co–V bond lengths. Both Co–W bond lengths are 2.51 Å. There are a spread of Co–Co bond distances ranging from 2.44–2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZn2CrO4 by Materials Project

LiCrZn2O4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.43 Å) Li–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.09 Å) Cr–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.10 Å) and two longer (2.22 Å) Zn–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and two equivalent Zn2+ atoms to form OLi2Zn2Cr2 octahedra that share corners with six OLi2Zn2Cr2 octahedra and edges with twelve OLiZn4Cr octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+, one Cr3+, and four equivalent Zn2+ atoms to form OLiZn4Cr octahedra that share corners with six equivalent OLiZn4Cr octahedra and edges with twelve OLi2Zn2Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OLi2Zn2Cr2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Zn bond lengths are 2.22 Å. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and two equivalent Zn2+ atoms to form OLi2Zn2Cr2 octahedra that share corners with six OLi2Zn2Cr2 octahedra and edges with twelve OLiZn4Cr octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.09 Å. Both O–Cr bond lengths are 2.09 Å. Both O–Zn bond lengths are 2.22 Å. In the fifth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and two equivalent Zn2+ atoms to form OLi2Zn2Cr2 octahedra that share corners with six OLi2Zn2Cr2 octahedra and edges with twelve OLiZn4Cr octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.09 Å. Both O–Cr bond lengths are 2.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReMo3 by Materials Project

Mo3Re crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Mo sites. In the first Mo site, Mo is bonded to nine Mo and three equivalent Re atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with twelve MoRe3Mo9 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with eighteen MoRe3Mo9 cuboctahedra, faces with six equivalent ReRe6Mo6 cuboctahedra, and faces with twelve MoRe3Mo9 cuboctahedra. There are six shorter (2.81 Å) and three longer (2.87 Å) Mo–Mo bond lengths. All Mo–Re bond lengths are 2.78 Å. In the second Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with six equivalent MoMo12 cuboctahedra, corners with six equivalent ReRe6Mo6 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with eighteen MoRe3Mo9 cuboctahedra, and faces with eighteen MoRe3Mo9 cuboctahedra. All Mo–Mo bond lengths are 2.81 Å. In the third Mo site, Mo is bonded to nine Mo and three equivalent Re atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with seventeen MoRe3Mo9 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with sixteen MoRe3Mo9 cuboctahedra, faces with six equivalent ReRe6Mo6 cuboctahedra, and faces with fifteen MoRe3Mo9 cuboctahedra. There are six shorter (2.81 Å) and three longer (2.87 Å) Mo–Mo bond lengths. All Mo–Re bond lengths are 2.78 Å. In the fourth Mo site, Mo is bonded to sixteen Mo atoms to form MoMo16 cuboctahedra that share corners with six ReRe6Mo6 cuboctahedra, corners with sixteen MoRe3Mo9 cuboctahedra, edges with six ReRe6Mo6 cuboctahedra, edges with eighteen MoRe3Mo9 cuboctahedra, and faces with thirty-four MoRe3Mo9 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.81–5.63 Å. In the fifth Mo site, Mo is bonded to nine Mo and three equivalent Re atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with seventeen MoRe3Mo9 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with sixteen MoRe3Mo9 cuboctahedra, faces with six equivalent ReRe6Mo6 cuboctahedra, and faces with fifteen MoRe3Mo9 cuboctahedra. All Mo–Mo bond lengths are 2.81 Å. All Mo–Re bond lengths are 2.78 Å. In the sixth Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with six ReRe6Mo6 cuboctahedra, corners with eleven MoRe3Mo13 cuboctahedra, edges with six ReRe6Mo6 cuboctahedra, edges with sixteen MoRe3Mo9 cuboctahedra, and faces with twenty-one MoRe3Mo9 cuboctahedra. There are six shorter (2.81 Å) and six longer (2.87 Å) Mo–Mo bond lengths. In the seventh Mo site, Mo is bonded to thirteen Mo and three equivalent Re atoms to form distorted MoRe3Mo13 cuboctahedra that share corners with five equivalent ReRe6Mo6 cuboctahedra, corners with seventeen MoRe3Mo9 cuboctahedra, edges with four equivalent ReRe6Mo6 cuboctahedra, edges with twenty MoRe3Mo9 cuboctahedra, faces with nine equivalent ReRe6Mo6 cuboctahedra, and faces with twenty-five MoMo12 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.81–5.63 Å. All Mo–Re bond lengths are 2.78 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Mo and six equivalent Re atoms to form ReRe6Mo6 cuboctahedra that share corners with six MoMo12 cuboctahedra, corners with six equivalent ReRe6Mo6 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with eighteen MoMo12 cuboctahedra, faces with six equivalent ReRe6Mo6 cuboctahedra, and faces with twelve equivalent MoRe3Mo9 cuboctahedra. All Re–Re bond lengths are 2.81 Å. In the second Re site, Re is bonded to six Mo and six equivalent Re atoms to form ReRe6Mo6 cuboctahedra that share corners with six equivalent ReRe6Mo6 cuboctahedra, corners with eleven MoMo12 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with sixteen MoRe3Mo9 cuboctahedra, faces with six equivalent ReRe6Mo6 cuboctahedra, and faces with fifteen MoRe3Mo13 cuboctahedra. All Re–Re bond lengths are 2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(LuS2)3 by Materials Project

Ce(LuS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share corners with three LuS6 octahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Lu–S bond distances ranging from 2.65–2.87 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, a cornercorner with one LuS7 pentagonal bipyramid, edges with four equivalent LuS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Lu–S bond distances ranging from 2.63–2.73 Å. In the third Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with two equivalent LuS7 pentagonal bipyramids, and edges with four equivalent LuS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Lu–S bond distances ranging from 2.62–2.74 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.02 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Lu3+ atoms. In the second S2- site, S2- is bonded to three Lu3+ and one Ce3+ atom to form distorted SCeLu3 trigonal pyramids that share corners with two equivalent SCe2Lu3 square pyramids, corners with four SCe2Lu3 trigonal bipyramids, corners with two equivalent SCeLu3 trigonal pyramids, edges with three equivalent SCe2Lu3 square pyramids, and edges with two equivalent SCe3Lu2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Lu3+ and two equivalent Ce3+ atoms to form distorted SCe2Lu3 square pyramids that share corners with six SCe2Lu3 trigonal bipyramids, corners with two equivalent SCeLu3 trigonal pyramids, edges with four equivalent SCe2Lu3 square pyramids, edges with two SCe2Lu3 trigonal bipyramids, and edges with three equivalent SCeLu3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Lu3+ and two equivalent Ce3+ atoms to form distorted SCe2Lu3 trigonal bipyramids that share corners with two equivalent SCe2Lu3 square pyramids, corners with two equivalent SCe3Lu2 trigonal bipyramids, corners with three equivalent SCeLu3 trigonal pyramids, an edgeedge with one SCe2Lu3 square pyramid, and edges with five SCe2Lu3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Lu3+ and three equivalent Ce3+ atoms to form distorted SCe3Lu2 trigonal bipyramids that share corners with four equivalent SCe2Lu3 square pyramids, corners with two equivalent SCe2Lu3 trigonal bipyramids, a cornercorner with one SCeLu3 trigonal pyramid, an edgeedge with one SCe2Lu3 square pyramid, edges with seven SCe2Lu3 trigonal bipyramids, and edges with two equivalent SCeLu3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.03–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.12–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.09–2.25 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.00–2.25 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.01–2.26 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.93–2.26 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.74–2.27 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 1.90–2.24 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.91–2.24 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.89–2.21 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Co–O bond distances ranging from 1.73–2.29 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the ninth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the twelfth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the thirteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaY by Materials Project

LaY is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded to nine La and three equivalent Y atoms to form LaLa9Y3 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with nine YLa3Y9 cuboctahedra, edges with nine YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with seven YLa6Y6 cuboctahedra, and faces with twelve LaLa9Y3 cuboctahedra. There are six shorter (3.68 Å) and three longer (3.77 Å) La–La bond lengths. All La–Y bond lengths are 3.70 Å. In the second La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa6Y6 cuboctahedra, edges with nine LaLa6Y6 cuboctahedra, edges with twelve YLa6Y6 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.68 Å. There are three shorter (3.67 Å) and three longer (3.73 Å) La–Y bond lengths. In the third La site, La is bonded to nine La and three equivalent Y atoms to form LaLa9Y3 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa6Y6 cuboctahedra, edges with six equivalent YLa6Y6 cuboctahedra, edges with fifteen LaLa9Y3 cuboctahedra, faces with seven YLa3Y9 cuboctahedra, and faces with twelve LaLa9Y3 cuboctahedra. All La–La bond lengths are 3.68 Å. All La–Y bond lengths are 3.65 Å. In the fourth La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa9Y3 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.68 Å. There are three shorter (3.67 Å) and three longer (3.73 Å) La–Y bond lengths. In the fifth La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa9Y3 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.68 Å. There are three shorter (3.67 Å) and three longer (3.73 Å) La–Y bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to three equivalent La and nine Y atoms to form YLa3Y9 cuboctahedra that share corners with three equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. There are three shorter (3.56 Å) and six longer (3.68 Å) Y–Y bond lengths. In the second Y site, Y is bonded to three equivalent La and nine Y atoms to form YLa3Y9 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa6Y6 cuboctahedra, edges with six equivalent LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with eight LaLa9Y3 cuboctahedra, and faces with twelve YLa3Y9 cuboctahedra. All Y–Y bond lengths are 3.68 Å. In the third Y site, Y is bonded to six La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with six equivalent YLa6Y6 cuboctahedra, edges with twelve LaLa6Y6 cuboctahedra, faces with seven YLa3Y9 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All Y–Y bond lengths are 3.68 Å. In the fourth Y site, Y is bonded to six La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with six equivalent YLa6Y6 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with seven YLa3Y9 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All Y–La bond lengths are 3.65 Å. All Y–Y bond lengths are 3.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdDy by Materials Project

DyNd crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded to nine Dy and three equivalent Nd atoms to form DyNd3Dy9 cuboctahedra that share corners with six equivalent DyNd3Dy9 cuboctahedra, corners with twelve NdNd9Dy3 cuboctahedra, edges with six equivalent NdNd9Dy3 cuboctahedra, edges with twelve DyNd3Dy9 cuboctahedra, faces with eight NdNd9Dy3 cuboctahedra, and faces with twelve DyNd3Dy9 cuboctahedra. There are three shorter (3.54 Å) and six longer (3.63 Å) Dy–Dy bond lengths. All Dy–Nd bond lengths are 3.62 Å. In the second Dy site, Dy is bonded to six equivalent Dy and six Nd atoms to form DyNd6Dy6 cuboctahedra that share corners with six equivalent NdNd9Dy3 cuboctahedra, corners with twelve DyNd6Dy6 cuboctahedra, edges with six equivalent DyNd6Dy6 cuboctahedra, edges with twelve NdNd9Dy3 cuboctahedra, faces with seven DyNd6Dy6 cuboctahedra, and faces with thirteen NdNd9Dy3 cuboctahedra. All Dy–Dy bond lengths are 3.63 Å. There are three shorter (3.58 Å) and three longer (3.61 Å) Dy–Nd bond lengths. In the third Dy site, Dy is bonded to nine Dy and three equivalent Nd atoms to form DyNd3Dy9 cuboctahedra that share corners with three equivalent NdNd9Dy3 cuboctahedra, corners with twelve DyNd6Dy6 cuboctahedra, edges with nine NdNd9Dy3 cuboctahedra, edges with twelve DyNd3Dy9 cuboctahedra, faces with six equivalent NdNd6Dy6 cuboctahedra, and faces with thirteen DyNd3Dy9 cuboctahedra. All Dy–Dy bond lengths are 3.63 Å. All Dy–Nd bond lengths are 3.66 Å. In the fourth Dy site, Dy is bonded to six equivalent Dy and six Nd atoms to form DyNd6Dy6 cuboctahedra that share corners with six equivalent NdNd9Dy3 cuboctahedra, corners with twelve DyNd3Dy9 cuboctahedra, edges with six equivalent DyNd6Dy6 cuboctahedra, edges with twelve NdNd9Dy3 cuboctahedra, faces with seven DyNd3Dy9 cuboctahedra, and faces with thirteen NdNd9Dy3 cuboctahedra. All Dy–Dy bond lengths are 3.63 Å. There are three shorter (3.58 Å) and three longer (3.61 Å) Dy–Nd bond lengths. In the fifth Dy site, Dy is bonded to six equivalent Dy and six Nd atoms to form DyNd6Dy6 cuboctahedra that share corners with six equivalent NdNd9Dy3 cuboctahedra, corners with twelve DyNd6Dy6 cuboctahedra, edges with six equivalent DyNd6Dy6 cuboctahedra, edges with twelve NdNd9Dy3 cuboctahedra, faces with seven DyNd3Dy9 cuboctahedra, and faces with thirteen NdNd9Dy3 cuboctahedra. All Dy–Dy bond lengths are 3.63 Å. There are three shorter (3.58 Å) and three longer (3.61 Å) Dy–Nd bond lengths. There are four inequivalent Nd sites. In the first Nd site, Nd is bonded to three equivalent Dy and nine Nd atoms to form NdNd9Dy3 cuboctahedra that share corners with six equivalent DyNd3Dy9 cuboctahedra, corners with nine NdNd9Dy3 cuboctahedra, edges with six equivalent DyNd6Dy6 cuboctahedra, edges with fifteen NdNd9Dy3 cuboctahedra, faces with seven DyNd3Dy9 cuboctahedra, and faces with twelve NdNd9Dy3 cuboctahedra. There are six shorter (3.63 Å) and three longer (3.71 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to six Dy and six equivalent Nd atoms to form NdNd6Dy6 cuboctahedra that share corners with six equivalent DyNd3Dy9 cuboctahedra, corners with nine NdNd9Dy3 cuboctahedra, edges with nine NdNd9Dy3 cuboctahedra, edges with twelve DyNd6Dy6 cuboctahedra, faces with six equivalent NdNd6Dy6 cuboctahedra, and faces with thirteen DyNd6Dy6 cuboctahedra. All Nd–Nd bond lengths are 3.63 Å. In the third Nd site, Nd is bonded to three equivalent Dy and nine Nd atoms to form NdNd9Dy3 cuboctahedra that share corners with six equivalent NdNd9Dy3 cuboctahedra, corners with nine DyNd6Dy6 cuboctahedra, edges with nine DyNd3Dy9 cuboctahedra, edges with twelve NdNd9Dy3 cuboctahedra, faces with seven DyNd3Dy9 cuboctahedra, and faces with twelve NdNd9Dy3 cuboctahedra. All Nd–Nd bond lengths are 3.63 Å. In the fourth Nd site, Nd is bonded to six Dy and six equivalent Nd atoms to form NdNd6Dy6 cuboctahedra that share corners with six equivalent DyNd3Dy9 cuboctahedra, corners with nine NdNd9Dy3 cuboctahedra, edges with nine NdNd9Dy3 cuboctahedra, edges with twelve DyNd3Dy9 cuboctahedra, faces with six equivalent NdNd6Dy6 cuboctahedra, and faces with thirteen DyNd3Dy9 cuboctahedra. All Nd–Dy bond lengths are 3.66 Å. All Nd–Nd bond lengths are 3.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2NaLaTi4O12 by Materials Project

NaBa2LaTi4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.78 Å) and four longer (2.81 Å) Na–O bond lengths. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with four equivalent BaO12 cuboctahedra, corners with four equivalent LaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.88 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.71 Å) and four longer (2.81 Å) La–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two equivalent Ba2+, one La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent La3+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFeCo(PO4)3 by Materials Project

MnFeCo(PO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.90–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.36 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Mn–O bond distances ranging from 1.91–2.27 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–O bond distances ranging from 1.90–2.38 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.92–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.95–2.19 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Fe–O bond distances ranging from 1.92–2.22 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.93–2.25 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.93–2.29 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Co–O bond distances ranging from 1.94–2.21 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Co–O bond distances ranging from 1.93–2.18 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent MnO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent MnO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three MnO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent MnO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Co4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one P5+ atom. In the

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfZn2Ga by Materials Project

HfZn2Ga crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded to eight equivalent Zn and four equivalent Ga atoms to form HfZn8Ga4 cuboctahedra that share corners with twelve equivalent HfZn8Ga4 cuboctahedra, edges with eight equivalent GaHf4Zn8 cuboctahedra, edges with sixteen equivalent ZnHf4Zn4Ga4 cuboctahedra, faces with four equivalent GaHf4Zn8 cuboctahedra, faces with six equivalent HfZn8Ga4 cuboctahedra, and faces with eight equivalent ZnHf4Zn4Ga4 cuboctahedra. All Hf–Zn bond lengths are 2.87 Å. All Hf–Ga bond lengths are 2.83 Å. Zn is bonded to four equivalent Hf, four equivalent Zn, and four equivalent Ga atoms to form ZnHf4Zn4Ga4 cuboctahedra that share corners with twelve equivalent ZnHf4Zn4Ga4 cuboctahedra, edges with eight equivalent HfZn8Ga4 cuboctahedra, edges with eight equivalent ZnHf4Zn4Ga4 cuboctahedra, edges with eight equivalent GaHf4Zn8 cuboctahedra, faces with four equivalent HfZn8Ga4 cuboctahedra, faces with four equivalent GaHf4Zn8 cuboctahedra, and faces with ten equivalent ZnHf4Zn4Ga4 cuboctahedra. All Zn–Zn bond lengths are 2.83 Å. All Zn–Ga bond lengths are 2.87 Å. Ga is bonded to four equivalent Hf and eight equivalent Zn atoms to form GaHf4Zn8 cuboctahedra that share corners with twelve equivalent GaHf4Zn8 cuboctahedra, edges with eight equivalent HfZn8Ga4 cuboctahedra, edges with sixteen equivalent ZnHf4Zn4Ga4 cuboctahedra, faces with four equivalent HfZn8Ga4 cuboctahedra, faces with six equivalent GaHf4Zn8 cuboctahedra, and faces with eight equivalent ZnHf4Zn4Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg6W by Materials Project

SrMg6W crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with eight equivalent WMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8W2 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with four equivalent MgSr2Mg8W2 cuboctahedra, and faces with four equivalent WMg12 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.24–3.41 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent W atoms to form distorted MgSr2Mg8W2 cuboctahedra that share corners with twelve equivalent MgSr2Mg8W2 cuboctahedra, edges with four equivalent SrMg12 cuboctahedra, edges with four equivalent WMg12 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with six equivalent MgSr2Mg8W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.22 Å. There are one shorter (3.21 Å) and one longer (3.28 Å) Mg–W bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr, six Mg, and two equivalent W atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Mg–Mg bond lengths. Both Mg–W bond lengths are 2.97 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr, six Mg, and two equivalent W atoms. Both Mg–W bond lengths are 3.00 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr, six Mg, and two equivalent W atoms. Both Mg–W bond lengths are 3.00 Å. W is bonded to twelve Mg atoms to form WMg12 cuboctahedra that share corners with four equivalent WMg12 cuboctahedra, corners with eight equivalent SrMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8W2 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, faces with four equivalent SrMg12 cuboctahedra, and faces with four equivalent MgSr2Mg8W2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg6Nb by Materials Project

BaMg6Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with eight equivalent NbMg12 cuboctahedra, edges with eight equivalent MgBa2Mg8Nb2 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, faces with four equivalent MgBa2Mg8Nb2 cuboctahedra, and faces with four equivalent NbMg12 cuboctahedra. There are four shorter (3.38 Å) and eight longer (3.53 Å) Ba–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ba, eight Mg, and two equivalent Nb atoms to form MgBa2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgBa2Mg8Nb2 cuboctahedra, edges with four equivalent BaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six equivalent MgBa2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.28–3.32 Å. There are one shorter (3.36 Å) and one longer (3.40 Å) Mg–Nb bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Nb atoms. There are one shorter (2.92 Å) and one longer (2.93 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.05 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.07 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.06 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with eight equivalent BaMg12 cuboctahedra, edges with eight equivalent MgBa2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, faces with four equivalent BaMg12 cuboctahedra, and faces with four equivalent MgBa2Mg8Nb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Li–O bond distances ranging from 2.02–2.52 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Li–O bond distances ranging from 2.01–2.42 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 1.96–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 1.93–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two CoO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.03–2.36 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.01–2.24 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Co–O bond distances ranging from 1.94–1.96 Å. In the second Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.79–2.41 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Co–O bond distances ranging from 1.92–2.30 Å. In the fourth Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.43 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form distorted OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the third O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of distorted edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. In the seventh O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form distorted OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the eighth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form distorted OLi3MnCo2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of distorted edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. In the twelfth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form distorted OLi3Mn2Co octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the thirteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of distorted edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form distorted OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAl2Zn by Materials Project

ZnZrAl2 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded to four equivalent Zn and eight equivalent Al atoms to form ZrAl8Zn4 cuboctahedra that share corners with twelve equivalent ZrAl8Zn4 cuboctahedra, edges with eight equivalent ZnZr4Al8 cuboctahedra, edges with sixteen equivalent AlZr4Al4Zn4 cuboctahedra, faces with four equivalent ZnZr4Al8 cuboctahedra, faces with six equivalent ZrAl8Zn4 cuboctahedra, and faces with eight equivalent AlZr4Al4Zn4 cuboctahedra. All Zr–Zn bond lengths are 2.90 Å. All Zr–Al bond lengths are 2.88 Å. Zn is bonded to four equivalent Zr and eight equivalent Al atoms to form ZnZr4Al8 cuboctahedra that share corners with twelve equivalent ZnZr4Al8 cuboctahedra, edges with eight equivalent ZrAl8Zn4 cuboctahedra, edges with sixteen equivalent AlZr4Al4Zn4 cuboctahedra, faces with four equivalent ZrAl8Zn4 cuboctahedra, faces with six equivalent ZnZr4Al8 cuboctahedra, and faces with eight equivalent AlZr4Al4Zn4 cuboctahedra. All Zn–Al bond lengths are 2.88 Å. Al is bonded to four equivalent Zr, four equivalent Zn, and four equivalent Al atoms to form AlZr4Al4Zn4 cuboctahedra that share corners with twelve equivalent AlZr4Al4Zn4 cuboctahedra, edges with eight equivalent ZrAl8Zn4 cuboctahedra, edges with eight equivalent ZnZr4Al8 cuboctahedra, edges with eight equivalent AlZr4Al4Zn4 cuboctahedra, faces with four equivalent ZrAl8Zn4 cuboctahedra, faces with four equivalent ZnZr4Al8 cuboctahedra, and faces with ten equivalent AlZr4Al4Zn4 cuboctahedra. All Al–Al bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗

Refine your search to explore more results.