Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “faces”

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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NdTa3O9 by Materials Project

NdTa3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two NdO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.57–2.73 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent NdO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.60–2.72 Å. In the third Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two NdO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.56–2.74 Å. In the fourth Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent NdO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.71 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.94 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.93 Å. There are sixteen inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of Ta–O bond distances ranging from 1.97–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–39°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–44°. There are a spread of Ta–O bond distances ranging from 1.92–2.03 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–39°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–43°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–43°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. In the eighth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–39°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. In the ninth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. In the tenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of Ta–O bond distances ranging from 1.92–2.03 Å. In the eleventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the twelfth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–44°. There are a spread of Ta–O bond distances ranging from 1.92–2.03 Å. In the thirteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. In the fourteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–39°. There is two shorter (1.95 Å) and four longer (2.02 Å) Ta–O bond length. In the fifteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–39°. There is two shorter (1.95 Å) and four longer (2.02 Å) Ta–O bond length. In the sixteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. There are forty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to two Nd3+ and two Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two Ta5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two Ta5+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted linear geometry to two Nd3+ and two Ta5+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the forty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4CrNi15 by Materials Project

CrNi15Al4 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cr is bonded to twelve Ni atoms to form CrNi12 cuboctahedra that share corners with four equivalent CrNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl2Cr2Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent CrNi12 cuboctahedra, and faces with twelve NiAl2Cr2Ni8 cuboctahedra. There are eight shorter (2.48 Å) and four longer (2.50 Å) Cr–Ni bond lengths. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Cr and eight equivalent Ni atoms to form NiCr4Ni8 cuboctahedra that share corners with twelve NiCr4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiAl2Cr2Ni8 cuboctahedra, faces with four equivalent CrNi12 cuboctahedra, and faces with fourteen NiAl2Cr2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiCr4Ni8 cuboctahedra, edges with four equivalent CrNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl2Cr2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiCr4Ni8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.53 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.50 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Al bond lengths are 2.50 Å. In the fourth Ni site, Ni is bonded to two equivalent Cr, eight Ni, and two equivalent Al atoms to form NiAl2Cr2Ni8 cuboctahedra that share corners with twelve NiAl2Cr2Ni8 cuboctahedra, edges with four equivalent CrNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiCr4Ni8 cuboctahedra, faces with two equivalent CrNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiCr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. Both Ni–Al bond lengths are 2.55 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl2Cr2Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. There are two shorter (2.50 Å) and two longer (2.52 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. All Ni–Al bond lengths are 2.51 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent CrNi12 cuboctahedra, corners with eight AlNi12 cuboctahedra, edges with twenty-four NiAl2Cr2Ni8 cuboctahedra, a faceface with one CrNi12 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaVFeO6 by Materials Project

SrLaVFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent FeO6 octahedra. There are four shorter (2.77 Å) and eight longer (2.79 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four VO6 octahedra, and faces with four FeO6 octahedra. There are four shorter (2.77 Å) and eight longer (2.79 Å) Sr–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four VO6 octahedra, and faces with four FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.80 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent FeO6 octahedra. All La–O bond lengths are 2.77 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent FeO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.92 Å) and two longer (1.98 Å) V–O bond length. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five equivalent FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.92–1.99 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five equivalent VO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.98 Å) and five longer (2.00 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent VO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.98 Å) and four longer (2.00 Å) Fe–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Fe2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two La3+, one V5+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one V5+, and one Fe2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one V5+, and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4(NbAl3)3 by Materials Project

Ti4(NbAl3)3 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Nb and eight equivalent Al atoms to form TiNb4Al8 cuboctahedra that share corners with four equivalent TiNb4Al8 cuboctahedra, corners with eight equivalent NbTi4Al8 cuboctahedra, edges with eight equivalent TiNb2Al10 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent TiNb4Al8 cuboctahedra, faces with four equivalent NbTi4Al8 cuboctahedra, and faces with ten AlTi4Nb3Al5 cuboctahedra. All Ti–Nb bond lengths are 2.84 Å. All Ti–Al bond lengths are 2.87 Å. In the second Ti site, Ti is bonded to four equivalent Nb and eight equivalent Al atoms to form TiNb4Al8 cuboctahedra that share corners with four equivalent TiNb4Al8 cuboctahedra, corners with eight equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiNb2Al10 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent TiNb4Al8 cuboctahedra, faces with six NbTi4Al8 cuboctahedra, and faces with eight equivalent AlTi4Nb3Al5 cuboctahedra. All Ti–Nb bond lengths are 2.84 Å. All Ti–Al bond lengths are 2.86 Å. In the third Ti site, Ti is bonded to two equivalent Nb and ten Al atoms to form TiNb2Al10 cuboctahedra that share corners with four equivalent TiNb2Al10 cuboctahedra, corners with eight equivalent NbTi4Al8 cuboctahedra, edges with eight TiNb4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent TiNb2Al10 cuboctahedra, faces with four NbTi4Al8 cuboctahedra, and faces with ten AlTi4Al8 cuboctahedra. Both Ti–Nb bond lengths are 2.84 Å. There are two shorter (2.84 Å) and eight longer (2.86 Å) Ti–Al bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to four equivalent Ti and eight equivalent Al atoms to form NbTi4Al8 cuboctahedra that share corners with four equivalent NbTi4Al8 cuboctahedra, corners with eight equivalent TiNb4Al8 cuboctahedra, edges with eight equivalent NbTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with six TiNb4Al8 cuboctahedra, and faces with twelve AlTi4Nb3Al5 cuboctahedra. All Nb–Al bond lengths are 2.86 Å. In the second Nb site, Nb is bonded to four Ti and eight equivalent Al atoms to form NbTi4Al8 cuboctahedra that share corners with four equivalent NbTi4Al8 cuboctahedra, corners with eight equivalent TiNb2Al10 cuboctahedra, edges with four equivalent NbTi4Al8 cuboctahedra, edges with twenty AlTi4Nb3Al5 cuboctahedra, faces with four equivalent NbTi4Al8 cuboctahedra, faces with six TiNb4Al8 cuboctahedra, and faces with eight equivalent AlTi4Nb3Al5 cuboctahedra. All Nb–Al bond lengths are 2.86 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ti and eight equivalent Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent TiNb4Al8 cuboctahedra, edges with eight equivalent NbTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent NbTi4Al8 cuboctahedra, faces with six TiNb4Al8 cuboctahedra, and faces with eight equivalent AlTi4Nb3Al5 cuboctahedra. All Al–Al bond lengths are 2.87 Å. In the second Al site, Al is bonded to four Ti, three Nb, and five Al atoms to form AlTi4Nb3Al5 cuboctahedra that share corners with twelve equivalent AlTi4Nb3Al5 cuboctahedra, edges with six NbTi4Al8 cuboctahedra, edges with eight TiNb4Al8 cuboctahedra, edges with ten AlTi4Al8 cuboctahedra, faces with three NbTi4Al8 cuboctahedra, faces with four TiNb4Al8 cuboctahedra, and faces with eleven AlTi4Al8 cuboctahedra. There are two shorter (2.83 Å) and two longer (2.85 Å) Al–Al bond lengths.

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 Ho4HfAl15 by Materials Project

Ho4HfAl15 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with four equivalent HfAl12 cuboctahedra, corners with eight HoAl12 cuboctahedra, edges with twenty-four AlHo2Hf2Al8 cuboctahedra, a faceface with one HfAl12 cuboctahedra, faces with five HoAl12 cuboctahedra, and faces with twelve AlHo4Al8 cuboctahedra. There are a spread of Ho–Al bond distances ranging from 2.98–3.01 Å. In the second Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with twelve HoAl12 cuboctahedra, edges with twenty-four AlHo4Al8 cuboctahedra, faces with six HoAl12 cuboctahedra, and faces with twelve AlHo4Al8 cuboctahedra. There are a spread of Ho–Al bond distances ranging from 2.98–3.00 Å. Hf is bonded to twelve Al atoms to form HfAl12 cuboctahedra that share corners with four equivalent HfAl12 cuboctahedra, corners with eight equivalent HoAl12 cuboctahedra, edges with twenty-four AlHo2Hf2Al8 cuboctahedra, faces with two equivalent HoAl12 cuboctahedra, faces with four equivalent HfAl12 cuboctahedra, and faces with twelve AlHo2Hf2Al8 cuboctahedra. There are eight shorter (2.91 Å) and four longer (2.98 Å) Hf–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Hf and eight equivalent Al atoms to form AlHf4Al8 cuboctahedra that share corners with twelve AlHf4Al8 cuboctahedra, edges with eight equivalent HoAl12 cuboctahedra, edges with sixteen equivalent AlHo2Hf2Al8 cuboctahedra, faces with four equivalent HfAl12 cuboctahedra, and faces with fourteen AlHo2Hf2Al8 cuboctahedra. All Al–Al bond lengths are 2.91 Å. In the second Al site, Al is bonded to four equivalent Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with twelve AlHf4Al8 cuboctahedra, edges with four equivalent HoAl12 cuboctahedra, edges with four equivalent HfAl12 cuboctahedra, edges with sixteen AlHo2Hf2Al8 cuboctahedra, faces with four equivalent HoAl12 cuboctahedra, and faces with fourteen AlHf4Al8 cuboctahedra. There are four shorter (2.99 Å) and four longer (3.02 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four equivalent Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with twelve AlHo4Al8 cuboctahedra, edges with eight HoAl12 cuboctahedra, edges with sixteen AlHo4Al8 cuboctahedra, faces with four equivalent HoAl12 cuboctahedra, and faces with fourteen AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 2.99 Å. In the fourth Al site, Al is bonded to two equivalent Ho, two equivalent Hf, and eight Al atoms to form distorted AlHo2Hf2Al8 cuboctahedra that share corners with twelve AlHo2Hf2Al8 cuboctahedra, edges with four equivalent HoAl12 cuboctahedra, edges with four equivalent HfAl12 cuboctahedra, edges with sixteen AlHf4Al8 cuboctahedra, faces with two equivalent HoAl12 cuboctahedra, faces with two equivalent HfAl12 cuboctahedra, and faces with fourteen AlHf4Al8 cuboctahedra. All Al–Al bond lengths are 2.98 Å. In the fifth Al site, Al is bonded to four Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with twelve AlHo2Hf2Al8 cuboctahedra, edges with eight HoAl12 cuboctahedra, edges with sixteen AlHo4Al8 cuboctahedra, faces with four HoAl12 cuboctahedra, and faces with fourteen AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 2.98 Å. In the sixth Al site, Al is bonded to four equivalent Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with twelve AlHo4Al8 cuboctahedra, edges with eight equivalent HoAl12 cuboctahedra, edges with sixteen AlHo4Al8 cuboctahedra, faces with four equivalent HoAl12 cuboctahedra, and faces with fourteen AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 2.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CeNd3Nb2(CuO5)4 by Materials Project

Sr4Nd3CeNb2(CuO5)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.79–3.07 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.74–3.09 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.74–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.74–3.09 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.60 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.61 Å) Nd–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.62 Å) Ce–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two CuO5 square pyramids, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is five shorter (1.98 Å) and one longer (1.99 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two CuO5 square pyramids, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is five shorter (1.98 Å) and one longer (1.99 Å) Nb–O bond length. There are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.16 Å) Cu–O bond lengths. In the second Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.16 Å) Cu–O bond lengths. In the third Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.16 Å) Cu–O bond lengths. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.15 Å) Cu–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Cu+2.25+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Cu+2.25+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Cu+2.25+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Cu+2.25+ atom. In the fifth O2- site, O2- is bonded to two Sr2+, one Nd3+, one Ce4+, and two Cu+2.25+ atoms to form distorted OSr2CeNdCu2 octahedra that share corners with two equivalent OSr2CeNdCu2 octahedra, corners with six equivalent OCeNd3 tetrahedra, edges with two equivalent OSr2CeNdCu2 octahedra, an edgeedge with one OCeNd3 tetrahedra, and faces with four equivalent OSr2CeNdCu2 octahedra. The corner-sharing octahedral tilt angles are 9°. In the sixth O2- site, O2- is bonded to two Sr2+, two equivalent Nd3+, and two Cu+2.25+ atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with two equivalent OSr2Nd2Cu2 octahedra, corners with six equivalent OCeNd3 tetrahedra, edges with two equivalent OSr2Nd2Cu2 octahedra, an edgeedge with one OCeNd3 tetrahedra, and faces with four equivalent OSr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the seventh O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form OCeNd3 tetrahedra that share corners with twelve OSr2CeNdCu2 octahedra, corners with four equivalent OCeNd3 tetrahedra, edges with two OSr2CeNdCu2 octahedra, and edges with four equivalent OCeNd3 tetrahedra. The corner-sharing octahedra tilt angles range from 7–70°. In the eighth O2- site, O2- is bonded in a linear geometry to four Sr2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Ti4MoO15 by Materials Project

Ba5Ti4MoO15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.92 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MoO6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) Ba–O bond lengths. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MoO6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) Ba–O bond lengths. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) Ba–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four TiO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.99–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.03 Å) Ti–O bond lengths. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.09 Å) Mo–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Mo4+ atoms. Both O–Ba bond lengths are 2.92 Å. Both O–Mo bond lengths are 2.02 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. Both O–Ba bond lengths are 2.88 Å. Both O–Ti bond lengths are 2.02 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Mo4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLa4Ti3RuO15 by Materials Project

CaLa4Ti3RuO15 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six equivalent CaO12 cuboctahedra, corners with six LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.76–2.79 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with three equivalent CaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven LaO12 cuboctahedra, and faces with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of La–O bond distances ranging from 2.50–2.93 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with three equivalent CaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven LaO12 cuboctahedra, a faceface with one RuO6 octahedra, and faces with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of La–O bond distances ranging from 2.50–2.94 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with nine LaO12 cuboctahedra, faces with three equivalent CaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with four TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.51–2.93 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with nine LaO12 cuboctahedra, faces with three equivalent CaO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one RuO6 octahedra, and faces with six TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.51–2.90 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There is three shorter (1.88 Å) and three longer (2.06 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.88 Å) and three longer (2.04 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent RuO6 octahedra, faces with three equivalent CaO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. All Ti–O bond lengths are 1.95 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six TiO6 octahedra, faces with three equivalent CaO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.97 Å) and three longer (1.98 Å) Ru–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+, three La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ca2+, three La3+, one Ti4+, and one Ru4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+, two La3+, one Ti4+, and one Ru4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6CuSi by Materials Project

Mg6CuSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with three equivalent CuMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, a faceface with one CuMg10 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.10 Å. There are one shorter (3.01 Å) and one longer (3.05 Å) Mg–Cu bond lengths. Both Mg–Si bond lengths are 3.01 Å. In the second Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with three equivalent CuMg10 cuboctahedra, edges with twelve MgMg10Cu2 cuboctahedra, a faceface with one CuMg10 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.10 Å. There are one shorter (3.01 Å) and one longer (3.05 Å) Mg–Cu bond lengths. Both Mg–Si bond lengths are 3.01 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent CuMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent CuMg10 cuboctahedra, edges with sixteen MgMg8Cu2Si2 cuboctahedra, faces with two equivalent CuMg10 cuboctahedra, faces with six equivalent SiMg10 cuboctahedra, and faces with twelve MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.04 Å. Both Mg–Cu bond lengths are 3.01 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent CuMg10 cuboctahedra, edges with three equivalent SiMg10 cuboctahedra, edges with twelve MgMg10Cu2 cuboctahedra, a faceface with one SiMg10 cuboctahedra, faces with two equivalent CuMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.90–3.13 Å. Both Mg–Cu bond lengths are 2.97 Å. There are one shorter (2.94 Å) and one longer (3.12 Å) Mg–Si bond lengths. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent CuMg10 cuboctahedra, edges with three equivalent SiMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, a faceface with one SiMg10 cuboctahedra, faces with two equivalent CuMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are one shorter (3.00 Å) and one longer (3.06 Å) Mg–Mg bond lengths. Both Mg–Cu bond lengths are 2.97 Å. There are one shorter (2.94 Å) and one longer (3.12 Å) Mg–Si bond lengths. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with four equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with sixteen MgMg8Cu2Si2 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, faces with six equivalent CuMg10 cuboctahedra, and faces with twelve MgMg8Cu2Si2 cuboctahedra. Both Mg–Si bond lengths are 3.01 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with three equivalent CuMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, a faceface with one CuMg10 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.10 Å. There are one shorter (3.01 Å) and one longer (3.05 Å) Mg–Cu bond lengths. Both Mg–Si bond lengths are 3.01 Å. Cu is bonded to ten Mg atoms to form distorted CuMg10 cuboctahedra that share corners with six equivalent CuMg10 cuboctahedra, corners with twelve MgMg8Cu2Si2 cuboctahedra, edges with two equivalent CuMg10 cuboctahedra, edges with four equivalent SiMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, and faces with fourteen MgMg8Cu2Si2 cuboctahedra. Si is bonded to ten Mg atoms to form distorted SiMg10 cuboctahedra that share corners with six equivalent SiMg10 cuboctahedra, corners with twelve MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with four equivalent CuMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, faces with two equivalent CuMg10 cuboctahedra, and faces with fourteen MgMg8Cu2Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa2 by Materials Project

MgGa2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Ga atoms to form distorted MgMg3Ga9 cuboctahedra that share corners with six equivalent GaMg6Ga6 cuboctahedra, corners with twelve MgMg3Ga9 cuboctahedra, edges with six equivalent MgMg3Ga9 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgMg3Ga9 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. There are a spread of Mg–Ga bond distances ranging from 2.99–3.02 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine Ga atoms to form distorted MgMg3Ga9 cuboctahedra that share corners with six equivalent GaMg6Ga6 cuboctahedra, corners with twelve MgMg3Ga9 cuboctahedra, edges with six equivalent MgMg3Ga9 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgMg3Ga9 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. There are a spread of Mg–Ga bond distances ranging from 2.99–3.02 Å. In the third Mg site, Mg is bonded to three equivalent Mg and nine Ga atoms to form distorted MgMg3Ga9 cuboctahedra that share corners with six equivalent GaMg6Ga6 cuboctahedra, corners with twelve MgMg3Ga9 cuboctahedra, edges with six equivalent MgMg3Ga9 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgMg3Ga9 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. There are a spread of Mg–Ga bond distances ranging from 2.99–3.02 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded to four Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen GaMg4Ga8 cuboctahedra, edges with eight MgMg3Ga9 cuboctahedra, edges with ten GaMg6Ga6 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 3.00–3.04 Å. In the second Ga site, Ga is bonded to four Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen GaMg4Ga8 cuboctahedra, edges with eight MgMg3Ga9 cuboctahedra, edges with ten GaMg6Ga6 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 3.00–3.04 Å. In the third Ga site, Ga is bonded to six equivalent Mg and six Ga atoms to form distorted GaMg6Ga6 cuboctahedra that share corners with six equivalent GaMg6Ga6 cuboctahedra, corners with twelve MgMg3Ga9 cuboctahedra, edges with eighteen GaMg4Ga8 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. Both Ga–Ga bond lengths are 3.00 Å. In the fourth Ga site, Ga is bonded to four Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen GaMg4Ga8 cuboctahedra, edges with eight MgMg3Ga9 cuboctahedra, edges with ten GaMg6Ga6 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are four shorter (3.02 Å) and two longer (3.04 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded to four Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen GaMg4Ga8 cuboctahedra, edges with eight MgMg3Ga9 cuboctahedra, edges with ten GaMg6Ga6 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are two shorter (3.02 Å) and one longer (3.04 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded to four Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen GaMg4Ga8 cuboctahedra, edges with eight MgMg3Ga9 cuboctahedra, edges with ten GaMg6Ga6 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are one shorter (2.99 Å) and one longer (3.01 Å) Ga–Mg bond lengths. There are a spread of Ga–Ga bond distances ranging from 3.00–3.04 Å. In the seventh Ga site, Ga is bonded to four Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen GaMg4Ga8 cuboctahedra, edges with eight MgMg3Ga9 cuboctahedra, edges with ten GaMg6Ga6 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are one shorter (2.99 Å) and one longer (3.01 Å) Ga–Mg bond lengths. There are a spread of Ga–Ga bond distances ranging from 3.00–3.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrEr2(MoO6)2 by Materials Project

Ba3SrEr2(MoO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four ErO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.11 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four ErO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.10 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four ErO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.15 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four ErO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.83–3.13 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six MoO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.21 Å) and four longer (2.22 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six MoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Er–O bond distances ranging from 2.21–2.23 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six ErO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mo–O bond distances ranging from 1.95–2.04 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six ErO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mo–O bond distances ranging from 1.95–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Er3+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Er3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Er3+, and one Mo5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent Sr2+, one Er3+, and one Mo5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Er3+, and one Mo5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Sr2+, one Er3+, and one Mo5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Er3+, and one Mo5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Er3+, and one Mo5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Er3+, and one Mo5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Sr2+, one Er3+, and one Mo5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Er3+, and one Mo5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Er3+, and one Mo5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeEr by Materials Project

ErCe is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded to nine Er and three equivalent Ce atoms to form ErCe3Er9 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with nine ErCe3Er9 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with fifteen ErCe6Er6 cuboctahedra, faces with seven CeCe9Er3 cuboctahedra, and faces with twelve ErCe3Er9 cuboctahedra. There are three shorter (3.48 Å) and six longer (3.55 Å) Er–Er bond lengths. All Er–Ce bond lengths are 3.46 Å. In the second Er site, Er is bonded to six equivalent Er and six Ce atoms to form ErCe6Er6 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with nine ErCe3Er9 cuboctahedra, edges with nine ErCe3Er9 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with six equivalent ErCe6Er6 cuboctahedra, and faces with thirteen CeCe9Er3 cuboctahedra. All Er–Er bond lengths are 3.55 Å. There are three shorter (3.44 Å) and three longer (3.50 Å) Er–Ce bond lengths. In the third Er site, Er is bonded to nine Er and three equivalent Ce atoms to form ErCe3Er9 cuboctahedra that share corners with six equivalent ErCe3Er9 cuboctahedra, corners with nine CeCe6Er6 cuboctahedra, edges with nine CeCe9Er3 cuboctahedra, edges with twelve ErCe3Er9 cuboctahedra, faces with seven CeCe9Er3 cuboctahedra, and faces with twelve ErCe3Er9 cuboctahedra. All Er–Er bond lengths are 3.55 Å. All Er–Ce bond lengths are 3.46 Å. In the fourth Er site, Er is bonded to six equivalent Er and six Ce atoms to form ErCe6Er6 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with nine ErCe3Er9 cuboctahedra, edges with nine ErCe3Er9 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with six equivalent ErCe6Er6 cuboctahedra, and faces with thirteen CeCe9Er3 cuboctahedra. All Er–Er bond lengths are 3.55 Å. There are three shorter (3.44 Å) and three longer (3.50 Å) Er–Ce bond lengths. In the fifth Er site, Er is bonded to six equivalent Er and six Ce atoms to form ErCe6Er6 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with nine ErCe3Er9 cuboctahedra, edges with nine ErCe6Er6 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with six equivalent ErCe6Er6 cuboctahedra, and faces with thirteen CeCe9Er3 cuboctahedra. All Er–Er bond lengths are 3.55 Å. There are three shorter (3.44 Å) and three longer (3.50 Å) Er–Ce bond lengths. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Er and nine Ce atoms to form CeCe9Er3 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with twelve ErCe3Er9 cuboctahedra, edges with six equivalent ErCe3Er9 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with eight ErCe3Er9 cuboctahedra, and faces with twelve CeCe9Er3 cuboctahedra. There are three shorter (3.42 Å) and six longer (3.55 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to six Er and six equivalent Ce atoms to form CeCe6Er6 cuboctahedra that share corners with six equivalent ErCe3Er9 cuboctahedra, corners with twelve CeCe6Er6 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with twelve ErCe3Er9 cuboctahedra, faces with seven CeCe6Er6 cuboctahedra, and faces with thirteen ErCe3Er9 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. In the third Ce site, Ce is bonded to three equivalent Er and nine Ce atoms to form CeCe9Er3 cuboctahedra that share corners with three equivalent ErCe3Er9 cuboctahedra, corners with twelve CeCe6Er6 cuboctahedra, edges with nine ErCe6Er6 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with six equivalent ErCe6Er6 cuboctahedra, and faces with thirteen CeCe9Er3 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. In the fourth Ce site, Ce is bonded to six Er and six equivalent Ce atoms to form CeCe6Er6 cuboctahedra that share corners with six equivalent ErCe3Er9 cuboctahedra, corners with twelve CeCe9Er3 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with twelve ErCe3Er9 cuboctahedra, faces with seven CeCe9Er3 cuboctahedra, and faces with thirteen ErCe3Er9 cuboctahedra. All Ce–Er bond lengths are 3.46 Å. All Ce–Ce bond lengths are 3.55 Å. In the fifth Ce site, Ce is bonded to six Er and six equivalent Ce atoms to form CeCe6Er6 cuboctahedra that share corners with six equivalent ErCe3Er9 cuboctahedra, corners with twelve CeCe9Er3 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with twelve ErCe6Er6 cuboctahedra, faces with seven CeCe9Er3 cuboctahedra, and faces with thirteen ErCe3Er9 cuboctahedra. All Ce–Er bond lengths are 3.46 Å. All Ce–Ce bond lengths are 3.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Nb7O21 by Materials Project

Sr6Nb7O21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.94 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–2.92 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.95 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.92 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.93 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.91 Å. There are seven inequivalent Nb+4.29+ sites. In the first Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the second Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the third Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the fourth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the fifth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the sixth Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the seventh Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are one shorter (2.03 Å) and five longer (2.04 Å) Nb–O bond lengths. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.29+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11Ru10O33 by Materials Project

Sr11Ru10O33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.98 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.00 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.00 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.00 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.84 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.84 Å. There are five inequivalent Ru+4.40+ sites. In the first Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.90–2.07 Å. In the second Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.89–2.07 Å. In the third Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ru–O bond distances ranging from 1.94–2.03 Å. In the fourth Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ru–O bond distances ranging from 1.88–2.03 Å. In the fifth Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.97–2.01 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and one Ru+4.40+ atom to form distorted OSr4Ru square pyramids that share corners with two equivalent OSr4Ru2 octahedra, an edgeedge with one OSr4Ru2 octahedra, edges with four OSr4Ru square pyramids, and a faceface with one OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ru+4.40+ atoms. In the third O2- site, O2- is bonded to four Sr2+ and one Ru+4.40+ atom to form distorted OSr4Ru square pyramids that share corners with three OSr4Ru2 octahedra, edges with two OSr4Ru2 octahedra, and edges with four OSr4Ru square pyramids. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru+4.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the eighth O2- site, O2- is bonded to four Sr2+ and two Ru+4.40+ atoms to form distorted OSr4Ru2 octahedra that share corners with two OSr4Ru2 octahedra, corners with two equivalent OSr4Ru square pyramids, an edgeedge with one OSr4Ru2 octahedra, an edgeedge with one OSr4Ru square pyramid, a faceface with one OSr4Ru2 octahedra, and a faceface with one OSr4Ru square pyramid. The corner-sharing octahedra tilt angles range from 60–62°. In the ninth O2- site, O2- is bonded to four Sr2+ and one Ru+4.40+ atom to form distorted OSr4Ru square pyramids that share corners with two equivalent OSr4Ru2 octahedra, edges with four OSr4Ru square pyramids, and faces with two OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Ru+4.40+ atoms to form distorted OSr4Ru2 octahedra that share corners with three OSr4Ru2 octahedra, corners with three OSr4Ru square pyramids, an edgeedge with one OSr4Ru square pyramid, a faceface with one OSr4Ru2 octahedra, and a faceface with one OSr4Ru square pyramid. The corner-sharing octahedra tilt angles range from 0–62°. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru+4.40+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the eighteenth O2- site, O2- is bonded to four Sr2+ and two equivalent Ru+4.40+ atoms to form distorted OSr4Ru2 octahedra that share corners with four OSr4Ru2 octahedra, corners with four equivalent OSr4Ru square pyramids, edges with two equivalent OSr4Ru square pyramids, and faces with two equivalent OSr4Ru square pyramids. The corner-sharing octahedra tilt angles range from 8–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Ir8(PdO11)3 by Materials Project

Ba14Pd3Ir8O33 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.90 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.22 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.08 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.08 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.40 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.05 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.37 Å. There are twelve inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.11 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.05 Å) and three longer (2.07 Å) Ir–O bond lengths. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.11 Å) Ir–O bond lengths. In the fourth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. All Ir–O bond lengths are 2.05 Å. In the fifth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.00 Å) and three longer (2.11 Å) Ir–O bond lengths. In the sixth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.96 Å) and three longer (2.10 Å) Ir–O bond lengths. In the seventh Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.10 Å) Ir–O bond lengths. In the eighth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.04 Å) and three longer (2.08 Å) Ir–O bond lengths. In the ninth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.11 Å) Ir–O bond lengths. In the tenth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.96 Å) and three longer (2.11 Å) Ir–O bond lengths. In the eleventh Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.97 Å) and three longer (2.11 Å) Ir–O bond lengths. In the twelfth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.00 Å) and three longer (2.09 Å) Ir–O bond lengths. There are five inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.39 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.37 Å) Pd–O bond lengths. In the third Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.38 Å) Pd–O bond lengths. In the fourth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.35 Å) Pd–O bond lengths. In the fifth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Pd–O bond lengths are 2.37 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with eight OBa4IrPd octahedra, edges with two equivalent OBa4Ir2 octahedra, and faces with two equivalent OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 31–58°. In the third O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 33°. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the sixth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with six OBa4Ir2 octahedra, edges with two OBa4IrPd octahedra, and faces with four OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the eighth O2- site, O2- is bonded to four Ba2+, one Ir4+, and one Pd2+ atom to form distorted OBa4IrPd octahedra that share corners with eight OBa4Ir2 octahedra, an edgeedge with one OBa4Ir2 octahedra, and faces with five OBa4IrPd octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twelfth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 32–60°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the fifteenth O2- site, O2- is bonded to four Ba2+, one Ir4+, and one Pd2+ atom to form distorted OBa4IrPd octahedra that share corners with eight OBa4Ir2 octahedra, an edgeedge with one OBa4Ir2 octahedra, and faces with five OBa4IrPd octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with seven OBa4Ir2 octahedra, edges with two OBa4Ir2 octahedra, and faces with four OBa4IrPd octahedra. The corner-sharing octahedra tilt angles range from 2–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba25(Bi5O18)3 by Materials Project

Ba25(Bi5O18)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.24 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.45 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.28 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.24 Å. In the fifth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.04–3.29 Å. In the sixth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 3.02–3.24 Å. In the seventh Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.27 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.42 Å. In the ninth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.44 Å. In the tenth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.09 Å. In the eleventh Ba site, Ba is bonded in a distorted pentagonal planar geometry to five O atoms. There are three shorter (2.52 Å) and two longer (2.67 Å) Ba–O bond lengths. In the twelfth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.35 Å. In the thirteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.27 Å. In the fourteenth Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.56 Å) and one longer (2.60 Å) Ba–O bond lengths. In the fifteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.15 Å. In the sixteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.27 Å. In the seventeenth Ba site, Ba is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.61 Å) and two longer (2.87 Å) Ba–O bond lengths. In the eighteenth Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.74 Å. In the nineteenth Ba site, Ba is bonded to five O atoms to form BaO5 square pyramids that share corners with three equivalent BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ba–O bond distances ranging from 2.44–2.59 Å. In the twentieth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.32 Å. In the twenty-first Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.85 Å. In the twenty-second Ba site, Ba is bonded to five O atoms to form distorted BaO5 square pyramids that share corners with five BiO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.52–2.60 Å. In the twenty-third Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.80 Å. In the twenty-fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.26 Å. In the twenty-fifth Ba site, Ba is bonded to five O atoms to form distorted BaO5 square pyramids that share corners with five BiO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.48–2.67 Å. There are fifteen inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Bi–O bond distances ranging from 2.18–2.24 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Bi–O bond distances ranging from 2.21–2.28 Å. In the third Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Bi–O bond distances ranging from 2.25–2.34 Å. In the fourth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra and corners with three equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Bi–O bond distances ranging from 2.22–2.30 Å. In the fifth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Bi–O bond distances ranging from 2.17–2.21 Å. In the sixth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. In the seventh Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Bi–O bond distances ranging from 2.21–2.35 Å. In the eighth Bi site, Bi is bonded to five O atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.30 Å. In the ninth Bi site, Bi is bonded to five O atoms to form distorted corner-sharing BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Bi–O bond distances ranging from 2.13–2.35 Å. In the tenth Bi site, Bi is bonded to five O atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.09–2.43 Å. In the eleventh Bi site, Bi is bonded to five O atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.37 Å. In the twelfth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with five BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.31 Å. In the thirteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with five BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.15 Å. In the fourteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.01–2.16 Å. In the fifteenth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra and corners with three equivalent BaO5 square pyramids. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Bi–O bond distances ranging from 2.14–2.20 Å. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four Ba and one Bi atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ba and one Bi atom. In the third O site, O is bonded in a 5-coordinate geometry to four Ba and one Bi atom. In the fourth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ba and two Bi atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the eighth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the ninth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eleventh O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twelfth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the thirteenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the fourteenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Bi atoms. In the sixteenth O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the seventeenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighteenth O site, O is bonded in a distorted see-saw-like geometry to two Ba and two Bi atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to three Ba and two Bi atoms. In the twentieth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the twenty-first O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the twenty-third O site, O is bonded in a 6-coordinate geometry to five Ba and one Bi atom. In the twenty-fourth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the twenty-fifth O site, O is bonded in a see-saw-like geometry to two Ba and two Bi atoms. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to four Ba and one Bi atom. In the twenty-seventh O site, O is bonded in a 6-coordinate g

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr8LaTi10O30 by Materials Project

NaSr8LaTi10O30 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/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 SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.80 Å) Na–O bond lengths. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.82 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.78 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. All Sr–O bond lengths are 2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. All Sr–O bond lengths are 2.78 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.73 Å) and four longer (2.78 Å) La–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (1.97 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two Sr2+, one La3+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗