Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Y”

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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y5Zr3(Ni4As3)4 by Materials Project

Y5Zr3(Ni4As3)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Y–Ni bond distances ranging from 3.04–3.33 Å. There are two shorter (2.96 Å) and four longer (3.02 Å) Y–As bond lengths. In the second Y site, Y is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Y–Ni bond distances ranging from 3.04–3.33 Å. There are two shorter (2.97 Å) and four longer (3.02 Å) Y–As bond lengths. In the third Y site, Y is bonded in a 6-coordinate geometry to nine Ni and six As atoms. There are six shorter (3.22 Å) and three longer (3.23 Å) Y–Ni bond lengths. All Y–As bond lengths are 2.98 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to eight Ni and five As atoms. There are a spread of Zr–Ni bond distances ranging from 2.81–2.99 Å. There are one shorter (2.63 Å) and four longer (2.79 Å) Zr–As bond lengths. In the second Zr site, Zr is bonded in a 1-coordinate geometry to eight Ni and five As atoms. There are a spread of Zr–Ni bond distances ranging from 2.80–2.99 Å. There are one shorter (2.63 Å) and four longer (2.79 Å) Zr–As bond lengths. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two Y, two equivalent Zr, and four As atoms. There are two shorter (2.34 Å) and two longer (2.40 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Zr, and four As atoms. There are two shorter (2.34 Å) and two longer (2.40 Å) Ni–As bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Y, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.35–2.42 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three Y, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.34–2.42 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to three Y, one Zr, and four As atoms. There are one shorter (2.35 Å) and three longer (2.41 Å) Ni–As bond lengths. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to three Y, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.38–2.52 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to three Y, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.38–2.52 Å. In the eighth Ni site, Ni is bonded in a 4-coordinate geometry to three Y, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.39–2.51 Å. In the ninth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Y and three As atoms. All Ni–As bond lengths are 2.27 Å. There are seven inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to four Y and five Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Y and five Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Y, two equivalent Zr, and five Ni atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to two equivalent Y, two equivalent Zr, and five Ni atoms. In the fifth As site, As is bonded in a 9-coordinate geometry to two equivalent Y, two equivalent Zr, and five Ni atoms. In the sixth As site, As is bonded in a 9-coordinate geometry to two equivalent Y, one Zr, and six Ni atoms. In the seventh As site, As is bonded in a 9-coordinate geometry to two equivalent Y, one Zr, and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Fe28BC by Materials Project

Y4Fe28BC crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to sixteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.20 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.97–3.22 Å. In the third Y site, Y is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Y–Fe bond distances ranging from 3.04–3.36 Å. The Y–B bond length is 2.85 Å. In the fourth Y site, Y is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Y–Fe bond distances ranging from 3.01–3.36 Å. The Y–C bond length is 2.84 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to four Y and eight Fe atoms to form FeY4Fe8 cuboctahedra that share corners with twelve FeY4Fe8 cuboctahedra and faces with eight FeY3Fe9 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.53 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to four Y and eight Fe atoms to form distorted FeY4Fe8 cuboctahedra that share corners with twenty FeY4Fe8 cuboctahedra and faces with eight FeY3Fe9 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.50 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a distorted single-bond geometry to two Y, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.73 Å. The Fe–B bond length is 2.05 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to two Y, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.74 Å. The Fe–C bond length is 1.99 Å. In the fifth Fe site, Fe is bonded in a water-like geometry to two equivalent Y, four Fe, and two equivalent C atoms. There are two shorter (2.52 Å) and two longer (2.77 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.03 Å. In the sixth Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Y, four Fe, and two equivalent B atoms. There are two shorter (2.49 Å) and two longer (2.75 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.08 Å. In the seventh Fe site, Fe is bonded to three Y and nine Fe atoms to form distorted FeY3Fe9 cuboctahedra that share corners with ten FeY4Fe8 cuboctahedra, an edgeedge with one FeY3Fe9 cuboctahedra, and faces with eight FeY4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.75 Å. In the eighth Fe site, Fe is bonded to three Y and nine Fe atoms to form distorted FeY3Fe9 cuboctahedra that share corners with twelve FeY4Fe8 cuboctahedra, edges with three FeY3Fe9 cuboctahedra, and faces with eight FeY4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.77 Å. In the ninth Fe site, Fe is bonded in a distorted q6 geometry to two Y and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.52–2.63 Å. In the tenth Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with eight FeY4Fe8 cuboctahedra, edges with two FeY3Fe9 cuboctahedra, and faces with nine FeY4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.63 Å. In the eleventh Fe site, Fe is bonded in a 2-coordinate geometry to two Y and twelve Fe atoms. In the twelfth Fe site, Fe is bonded in a 2-coordinate geometry to two Y and twelve Fe atoms. B is bonded in a 6-coordinate geometry to one Y and six Fe atoms. C is bonded in a 6-coordinate geometry to one Y and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y14Ag51 by Materials Project

Ag51Y14 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Y–Ag bond distances ranging from 3.11–3.42 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Y–Ag bond distances ranging from 3.09–3.37 Å. In the third Y site, Y is bonded in a 2-coordinate geometry to fourteen Ag atoms. There are a spread of Y–Ag bond distances ranging from 3.11–3.63 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Y–Ag bond distances ranging from 2.99–3.42 Å. In the fifth Y site, Y is bonded in a 6-coordinate geometry to fifteen Ag atoms. There are a spread of Y–Ag bond distances ranging from 3.13–3.33 Å. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Y and eight Ag atoms. There are two shorter (2.81 Å) and six longer (2.95 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Y and eight Ag atoms. There are two shorter (2.81 Å) and six longer (2.93 Å) Ag–Ag bond lengths. In the third Ag site, Ag is bonded in a 11-coordinate geometry to four Y and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–3.13 Å. In the fourth Ag site, Ag is bonded in a 11-coordinate geometry to four Y and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–3.11 Å. In the fifth Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Y and seven Ag atoms. All Ag–Ag bond lengths are 2.92 Å. In the sixth Ag site, Ag is bonded in a 11-coordinate geometry to four Y and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.80–3.07 Å. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to four Y and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.80–3.09 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to four Y and seven Ag atoms. There are one shorter (2.87 Å) and one longer (2.90 Å) Ag–Ag bond lengths. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to four Y and eight Ag atoms. There are one shorter (2.92 Å) and two longer (2.93 Å) Ag–Ag bond lengths. In the tenth Ag site, Ag is bonded to four Y and eight Ag atoms to form a mixture of edge and face-sharing AgY4Ag8 cuboctahedra. There are one shorter (2.76 Å) and one longer (2.78 Å) Ag–Ag bond lengths. In the eleventh Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Y and seven Ag atoms. In the twelfth Ag site, Ag is bonded to four Y and eight Ag atoms to form a mixture of edge and face-sharing AgY4Ag8 cuboctahedra. In the thirteenth Ag site, Ag is bonded in a 1-coordinate geometry to four Y and six Ag atoms. Both Ag–Ag bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ge13Pt4 by Materials Project

Y3Pt4Ge13 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to four Pt and twelve Ge atoms. There are one shorter (3.16 Å) and three longer (3.22 Å) Y–Pt bond lengths. There are a spread of Y–Ge bond distances ranging from 3.06–3.52 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.21–3.29 Å. There are a spread of Y–Ge bond distances ranging from 3.05–3.55 Å. In the third Y site, Y is bonded in a 7-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.21–3.25 Å. There are a spread of Y–Ge bond distances ranging from 3.01–3.59 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Y and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.60 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Y and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.62 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to three Y and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.61 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to three Y and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.55–2.63 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.77–2.86 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two equivalent Pt, and two Ge atoms. There are one shorter (2.55 Å) and one longer (2.68 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and three Ge atoms. There are one shorter (2.68 Å) and one longer (2.80 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.77 Å. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two equivalent Pt, and two Ge atoms. There are one shorter (2.74 Å) and one longer (2.76 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Y, two Pt, and two Ge atoms. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to three Y, two Pt, and three Ge atoms. In the eighth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.71 Å. In the ninth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.72 Å. In the tenth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and two Ge atoms. In the eleventh Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.68 Å. In the twelfth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and two Ge atoms. In the thirteenth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mg by Materials Project

MgY5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Y atoms. There are a spread of Mg–Y bond distances ranging from 3.48–3.60 Å. There are five inequivalent Y sites. In the first Y site, Y is bonded to twelve Y atoms to form YY12 cuboctahedra that share corners with eighteen YY12 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, and faces with eighteen YY12 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.49–3.63 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form a mixture of edge, corner, and face-sharing YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.52–3.59 Å. In the third Y site, Y is bonded to two equivalent Mg and ten Y atoms to form a mixture of edge, corner, and face-sharing YY10Mg2 cuboctahedra. There are four shorter (3.49 Å) and two longer (3.59 Å) Y–Y bond lengths. In the fourth Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with twelve YY10Mg2 cuboctahedra, edges with fifteen YY8Mg4 cuboctahedra, and faces with eighteen YY12 cuboctahedra. There are two shorter (3.59 Å) and two longer (3.60 Å) Y–Y bond lengths. In the fifth Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with twelve YY10Mg2 cuboctahedra, edges with fifteen YY12 cuboctahedra, and faces with eighteen YY12 cuboctahedra. Both Y–Y bond lengths are 3.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Fe17C by Materials Project

Y2Fe17C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a distorted bent 120 degrees geometry to twelve Fe and two equivalent C atoms. There are a spread of Y–Fe bond distances ranging from 2.94–3.30 Å. Both Y–C bond lengths are 2.52 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to twenty Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.93–3.20 Å. In the third Y site, Y is bonded in a distorted bent 120 degrees geometry to ten Fe and two equivalent C atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.41 Å. Both Y–C bond lengths are 2.49 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.01–3.34 Å. There are fourteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.79 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.74 Å. In the third Fe site, Fe is bonded to two Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with eleven FeY2Fe10 cuboctahedra, a cornercorner with one CY2Fe4 octahedra, edges with five FeY2Fe10 cuboctahedra, faces with ten FeY2Fe10 cuboctahedra, and a faceface with one CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. In the fourth Fe site, Fe is bonded to two Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with fourteen FeY2Fe10 cuboctahedra, edges with four FeY3Fe9 cuboctahedra, faces with ten FeY2Fe10 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are one shorter (2.53 Å) and two longer (2.56 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.84 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Y and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.63 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. Both Fe–Fe bond lengths are 2.56 Å. The Fe–C bond length is 1.85 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two Y and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.59 Å. In the ninth Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with ten FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with three FeY2Fe10 cuboctahedra, and faces with thirteen FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Y and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.61 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to one Y, seven Fe, and one C atom. There are one shorter (2.51 Å) and one longer (2.52 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.92 Å. In the twelfth Fe site, Fe is bonded to three Y and nine Fe atoms to form distorted FeY3Fe9 cuboctahedra that share corners with eleven FeY2Fe10 cuboctahedra, corners with four equivalent CY2Fe4 octahedra, edges with eight FeY2Fe10 cuboctahedra, and faces with eight FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 66°. Both Fe–Fe bond lengths are 2.49 Å. In the thirteenth Fe site, Fe is bonded to three Y and nine Fe atoms to form distorted FeY3Fe9 cuboctahedra that share corners with thirteen FeY2Fe10 cuboctahedra, a cornercorner with one CY2Fe4 octahedra, edges with five FeY2Fe10 cuboctahedra, faces with eleven FeY2Fe10 cuboctahedra, and a faceface with one CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 42°. In the fourteenth Fe site, Fe is bonded to three Y and nine Fe atoms to form distorted FeY3Fe9 cuboctahedra that share corners with fifteen FeY2Fe10 cuboctahedra, edges with four FeY2Fe10 cuboctahedra, faces with ten FeY2Fe10 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. C is bonded to two Y and four Fe atoms to form CY2Fe4 octahedra that share corners with ten FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, and faces with eight FeY3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 62–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Fe29Si5 by Materials Project

Y4Fe29Si5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Y–Fe bond distances ranging from 2.91–3.32 Å. The Y–Si bond length is 3.06 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Y–Fe bond distances ranging from 2.90–3.28 Å. There are one shorter (3.08 Å) and one longer (3.34 Å) Y–Si bond lengths. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.43–3.01 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. There are one shorter (2.82 Å) and one longer (2.83 Å) Fe–Si bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Y, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.42–3.00 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Y, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. There are one shorter (2.82 Å) and one longer (2.84 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded to two Y, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. Both Fe–Si bond lengths are 2.78 Å. In the sixth Fe site, Fe is bonded to two Y, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.64 Å. Both Fe–Si bond lengths are 2.72 Å. In the seventh Fe site, Fe is bonded to three Y, eight Fe, and one Si atom to form a mixture of corner, edge, and face-sharing FeY3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.46 Å. The Fe–Si bond length is 2.56 Å. In the eighth Fe site, Fe is bonded to three Y, seven Fe, and two Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.51 Å. There are one shorter (2.38 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the ninth Fe site, Fe is bonded to three Y, seven Fe, and two Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY3Fe7Si2 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.46 Å) Fe–Fe bond lengths. There are one shorter (2.38 Å) and one longer (2.60 Å) Fe–Si bond lengths. In the tenth Fe site, Fe is bonded to three Y, eight Fe, and one Si atom to form a mixture of corner, edge, and face-sharing FeY3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.43 Å. The Fe–Si bond length is 2.56 Å. In the eleventh Fe site, Fe is bonded to three Y, eight Fe, and one Si atom to form distorted FeY3Fe8Si cuboctahedra that share corners with sixteen FeY2Fe8Si2 cuboctahedra, edges with seven FeY3Fe8Si cuboctahedra, and faces with thirteen FeY2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.43 Å. The Fe–Si bond length is 2.49 Å. In the twelfth Fe site, Fe is bonded to three Y, eight Fe, and one Si atom to form a mixture of corner, edge, and face-sharing FeY3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.41 Å. The Fe–Si bond length is 2.59 Å. In the thirteenth Fe site, Fe is bonded to two Y, eight Fe, and two Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.55 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.48 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.55 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Si atoms to form distorted FeY2Fe8Si2 cuboctahedra that share corners with eighteen FeY2Fe8Si2 cuboctahedra, edges with six FeY3Fe8Si cuboctahedra, and faces with fourteen FeY2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.57 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.74 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to one Y, twelve Fe, and one Si atom. The Si–Si bond length is 2.53 Å. In the third Si site, Si is bonded in a 12-coordinate geometry to one Y, eleven Fe, and two Si atoms. The Si–Si bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mg by Materials Project

MgY5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Y atoms. There are a spread of Mg–Y bond distances ranging from 3.41–3.60 Å. There are five inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with eighteen YY10Mg2 cuboctahedra, edges with twelve YY9Mg3 cuboctahedra, and faces with seventeen YY10Mg2 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.49–3.63 Å. In the second Y site, Y is bonded to three equivalent Mg and nine Y atoms to form a mixture of face, edge, and corner-sharing YY9Mg3 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.42–3.59 Å. In the third Y site, Y is bonded to two equivalent Mg and ten Y atoms to form a mixture of face, edge, and corner-sharing YY10Mg2 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.47–3.62 Å. In the fourth Y site, Y is bonded to one Mg and eleven Y atoms to form a mixture of face, edge, and corner-sharing YY11Mg cuboctahedra. There are two shorter (3.47 Å) and two longer (3.59 Å) Y–Y bond lengths. In the fifth Y site, Y is bonded to two equivalent Mg and ten Y atoms to form a mixture of face, edge, and corner-sharing YY10Mg2 cuboctahedra. Both Y–Y bond lengths are 3.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y10H21 by Materials Project

Y10H21 is alpha bismuth trifluoride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Y–H bond distances ranging from 2.25–2.59 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight H atoms. There are one shorter (2.20 Å) and seven longer (2.26 Å) Y–H bond lengths. In the third Y site, Y is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Y–H bond distances ranging from 2.21–2.58 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight H atoms. There are a spread of Y–H bond distances ranging from 2.20–2.27 Å. In the fifth Y site, Y is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Y–H bond distances ranging from 2.26–2.58 Å. There are eleven inequivalent H sites. In the first H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with two equivalent HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with three equivalent HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the third H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with two equivalent HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the fourth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share a cornercorner with one HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the fifth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with sixteen HY4 tetrahedra, edges with six HY4 tetrahedra, and a faceface with one HY6 octahedra. In the sixth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share a cornercorner with one HY6 octahedra, corners with sixteen HY4 tetrahedra, edges with six HY4 tetrahedra, and a faceface with one HY6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the seventh H site, H is bonded to four Y atoms to form HY4 tetrahedra that share a cornercorner with one HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the eighth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with two equivalent HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the ninth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with sixteen HY4 tetrahedra, edges with six HY4 tetrahedra, and a faceface with one HY6 octahedra. In the tenth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with sixteen HY4 tetrahedra, edges with six HY4 tetrahedra, and a faceface with one HY6 octahedra. In the eleventh H site, H is bonded to six Y atoms to form a mixture of corner and face-sharing HY6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6AgTe2 by Materials Project

Y6AgTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to two equivalent Ag and one Te atom. Both Y–Ag bond lengths are 3.10 Å. The Y–Te bond length is 3.29 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to three equivalent Ag and two equivalent Te atoms. There are two shorter (3.10 Å) and one longer (3.24 Å) Y–Ag bond lengths. Both Y–Te bond lengths are 3.18 Å. In the third Y site, Y is bonded in a 2-coordinate geometry to one Ag and one Te atom. The Y–Ag bond length is 3.42 Å. The Y–Te bond length is 3.16 Å. In the fourth Y site, Y is bonded to two equivalent Ag and three Te atoms to form distorted edge-sharing YAg2Te3 square pyramids. Both Y–Ag bond lengths are 3.03 Å. There are one shorter (3.10 Å) and two longer (3.17 Å) Y–Te bond lengths. In the fifth Y site, Y is bonded in a 4-coordinate geometry to one Ag and four Te atoms. The Y–Ag bond length is 3.76 Å. There are a spread of Y–Te bond distances ranging from 3.10–3.38 Å. In the sixth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. All Y–Te bond lengths are 3.14 Å. Ag is bonded in a 9-coordinate geometry to nine Y atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded to seven Y atoms to form distorted edge-sharing TeY7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Te2Pd by Materials Project

Y6PdTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.11 Å) and two longer (3.13 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 3-coordinate geometry to two equivalent Pd and one Te atom. Both Y–Pd bond lengths are 3.00 Å. The Y–Te bond length is 3.31 Å. In the third Y site, Y is bonded in a 2-coordinate geometry to one Pd and one Te atom. The Y–Pd bond length is 3.35 Å. The Y–Te bond length is 3.14 Å. In the fourth Y site, Y is bonded in a 5-coordinate geometry to three equivalent Pd and two equivalent Te atoms. There are two shorter (2.98 Å) and one longer (3.25 Å) Y–Pd bond lengths. Both Y–Te bond lengths are 3.22 Å. In the fifth Y site, Y is bonded in a 4-coordinate geometry to one Pd and four Te atoms. The Y–Pd bond length is 3.74 Å. There are a spread of Y–Te bond distances ranging from 3.08–3.34 Å. In the sixth Y site, Y is bonded to two equivalent Pd and three Te atoms to form distorted edge-sharing YTe3Pd2 trigonal bipyramids. Both Y–Pd bond lengths are 2.94 Å. There are one shorter (3.09 Å) and two longer (3.21 Å) Y–Te bond lengths. Pd is bonded in a 9-coordinate geometry to nine Y atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded to seven Y atoms to form distorted edge-sharing TeY7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSiIr2 by Materials Project

YIr2Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Ir atoms. The Y–Y bond length is 3.20 Å. There are three shorter (3.04 Å) and six longer (3.12 Å) Y–Ir bond lengths. In the second Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Ir atoms. The Y–Y bond length is 3.20 Å. There are three shorter (3.04 Å) and six longer (3.12 Å) Y–Ir bond lengths. In the third Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Ir atoms. The Y–Y bond length is 3.20 Å. There are three shorter (3.04 Å) and six longer (3.12 Å) Y–Ir bond lengths. In the fourth Y site, Y is bonded in a 6-coordinate geometry to two Y, twelve equivalent Ir, and six Si atoms. All Y–Ir bond lengths are 3.33 Å. All Y–Si bond lengths are 3.22 Å. Ir is bonded in a 12-coordinate geometry to five Y, four equivalent Ir, and three Si atoms. There are two shorter (2.78 Å) and two longer (2.80 Å) Ir–Ir bond lengths. There are a spread of Ir–Si bond distances ranging from 2.42–2.56 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Ir atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Ir atoms. In the third Si site, Si is bonded in a distorted cuboctahedral geometry to six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4AlSi2(O2F)5 by Materials Project

Y4AlO6F5(SiO2)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two silanediol molecules and one Y4AlO6F5 ribbon oriented in the (1, 0, 0) direction. In the Y4AlO6F5 ribbon, there are four inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to three O and one F atom. There are a spread of Y–O bond distances ranging from 2.15–2.85 Å. The Y–F bond length is 2.05 Å. In the second Y site, Y is bonded in a 1-coordinate geometry to one O and two F atoms. The Y–O bond length is 1.53 Å. There are one shorter (2.08 Å) and one longer (2.42 Å) Y–F bond lengths. In the third Y site, Y is bonded in a 1-coordinate geometry to one O and three F atoms. The Y–O bond length is 2.38 Å. There are a spread of Y–F bond distances ranging from 2.07–2.59 Å. In the fourth Y site, Y is bonded in a 1-coordinate geometry to one O and three F atoms. The Y–O bond length is 1.45 Å. There are a spread of Y–F bond distances ranging from 2.03–2.51 Å. Al is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.87–2.27 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Y, one Al, and one O atom. The O–O bond length is 1.68 Å. In the second O site, O is bonded in a single-bond geometry to one Y atom. In the third O site, O is bonded in a 1-coordinate geometry to one Y, one Al, and one O atom. The O–O bond length is 1.75 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Y atom. In the fifth O site, O is bonded in a 5-coordinate geometry to two equivalent Y, one Al, one O, and one F atom. The O–F bond length is 1.98 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to one Al and one O atom. There are five inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to three Y atoms. In the second F site, F is bonded in a distorted single-bond geometry to one Y atom. In the third F site, F is bonded in a 1-coordinate geometry to one Y and one O atom. In the fourth F site, F is bonded in a distorted L-shaped geometry to two Y atoms. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg by Materials Project

MgY is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.31–3.51 Å. There are a spread of Mg–Y bond distances ranging from 3.26–3.63 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Y atoms. There are two shorter (3.37 Å) and two longer (3.51 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.26–3.63 Å. In the third Mg site, Mg is bonded to four Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with eighteen YY5Mg7 cuboctahedra, edges with four equivalent YY4Mg8 cuboctahedra, edges with six equivalent MgY8Mg4 cuboctahedra, faces with two equivalent MgY8Mg4 cuboctahedra, and faces with ten YY4Mg8 cuboctahedra. There are a spread of Mg–Y bond distances ranging from 3.25–3.69 Å. There are four inequivalent Y sites. In the first Y site, Y is bonded to eight Mg and four Y atoms to form distorted YY4Mg8 cuboctahedra that share edges with four equivalent MgY8Mg4 cuboctahedra, edges with fourteen YY4Mg8 cuboctahedra, faces with four equivalent MgY8Mg4 cuboctahedra, and faces with ten YY4Mg8 cuboctahedra. All Y–Y bond lengths are 3.58 Å. In the second Y site, Y is bonded to seven Mg and five Y atoms to form distorted YY5Mg7 cuboctahedra that share corners with nine equivalent MgY8Mg4 cuboctahedra, corners with nine YY5Mg7 cuboctahedra, edges with ten YY4Mg8 cuboctahedra, faces with three equivalent MgY8Mg4 cuboctahedra, and faces with nine YY4Mg8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.36–3.63 Å. In the third Y site, Y is bonded to seven Mg and five Y atoms to form distorted YY5Mg7 cuboctahedra that share corners with nine equivalent MgY8Mg4 cuboctahedra, corners with nine YY5Mg7 cuboctahedra, edges with ten YY4Mg8 cuboctahedra, faces with three equivalent MgY8Mg4 cuboctahedra, and faces with nine YY4Mg8 cuboctahedra. Both Y–Y bond lengths are 3.36 Å. In the fourth Y site, Y is bonded to seven Mg and five Y atoms to form distorted YY5Mg7 cuboctahedra that share corners with nine equivalent MgY8Mg4 cuboctahedra, corners with nine YY5Mg7 cuboctahedra, edges with ten YY4Mg8 cuboctahedra, faces with three equivalent MgY8Mg4 cuboctahedra, and faces with nine YY4Mg8 cuboctahedra. The Y–Y bond length is 3.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Ge(O4F)2 by Materials Project

Y4Ge(O4F)2 is Baddeleyite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Y–O bond distances ranging from 2.32–2.47 Å. The Y–F bond length is 2.30 Å. In the second Y site, Y is bonded to six O and one F atom to form distorted YO6F pentagonal bipyramids that share corners with two equivalent YO5F2 pentagonal bipyramids, corners with two equivalent GeO4 tetrahedra, and edges with four YO5F2 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.40 Å. The Y–F bond length is 2.31 Å. In the third Y site, Y is bonded to five O and two F atoms to form distorted YO5F2 pentagonal bipyramids that share a cornercorner with one GeO4 tetrahedra and edges with five YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.23–2.31 Å. There are one shorter (2.30 Å) and one longer (2.33 Å) Y–F bond lengths. In the fourth Y site, Y is bonded to five O and two F atoms to form distorted YO5F2 pentagonal bipyramids that share corners with two equivalent YO6F pentagonal bipyramids, corners with three equivalent GeO4 tetrahedra, and edges with three YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.25–2.41 Å. There are one shorter (2.29 Å) and one longer (2.39 Å) Y–F bond lengths. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with six YO6F pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.83 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Y and one Ge atom. In the third O site, O is bonded in a bent 120 degrees geometry to two Y atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the sixth O site, O is bonded to three Y and one Ge atom to form a mixture of distorted edge and corner-sharing OY3Ge tetrahedra. In the seventh O site, O is bonded to four Y atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the eighth O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with three equivalent OY3Ge tetrahedra and edges with two equivalent OY4 tetrahedra. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to three Y atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Te2Rh by Materials Project

Y6RhTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to two equivalent Rh and one Te atom. Both Y–Rh bond lengths are 2.92 Å. The Y–Te bond length is 3.31 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to two equivalent Rh and three Te atoms. Both Y–Rh bond lengths are 2.94 Å. There are one shorter (3.10 Å) and two longer (3.24 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are a spread of Y–Te bond distances ranging from 3.06–3.31 Å. In the fourth Y site, Y is bonded in a 5-coordinate geometry to three equivalent Rh and two equivalent Te atoms. There are two shorter (2.91 Å) and one longer (3.27 Å) Y–Rh bond lengths. Both Y–Te bond lengths are 3.28 Å. In the fifth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.12 Å) and two longer (3.14 Å) Y–Te bond lengths. In the sixth Y site, Y is bonded in a distorted L-shaped geometry to one Rh and one Te atom. The Y–Rh bond length is 3.25 Å. The Y–Te bond length is 3.13 Å. Rh is bonded in a 6-coordinate geometry to eight Y atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7C3I6O by Materials Project

Y7C3OI6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Y7C3OI6 sheet oriented in the (0, 1, 0) direction. there are four inequivalent Y sites. In the first Y site, Y is bonded to three C and three I atoms to form a mixture of distorted edge and corner-sharing YC3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.50 Å) and two longer (2.59 Å) Y–C bond lengths. There are one shorter (3.18 Å) and two longer (3.25 Å) Y–I bond lengths. In the second Y site, Y is bonded in a 1-coordinate geometry to two equivalent C, one O, and three I atoms. Both Y–C bond lengths are 2.50 Å. The Y–O bond length is 2.19 Å. There are one shorter (3.01 Å) and two longer (3.35 Å) Y–I bond lengths. In the third Y site, Y is bonded in a 2-coordinate geometry to two equivalent C, two equivalent O, and two equivalent I atoms. Both Y–C bond lengths are 2.66 Å. Both Y–O bond lengths are 2.23 Å. Both Y–I bond lengths are 3.09 Å. In the fourth Y site, Y is bonded in a 6-coordinate geometry to three C and three I atoms. There are one shorter (2.48 Å) and two longer (2.61 Å) Y–C bond lengths. There are two shorter (3.11 Å) and one longer (3.61 Å) Y–I bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to six Y atoms to form CY6 octahedra that share a cornercorner with one CY6 octahedra, edges with four CY6 octahedra, and edges with two equivalent OY4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. In the second C site, C is bonded to six Y atoms to form edge-sharing CY6 octahedra. O is bonded to four Y atoms to form OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra and edges with four equivalent CY6 octahedra. There are four inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to four equivalent Y atoms. In the second I site, I is bonded in a 2-coordinate geometry to four Y atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ni2 by Materials Project

Ni2Y3 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are seven inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to six Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.79–3.66 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to four Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.73–3.40 Å. In the third Y site, Y is bonded in a 5-coordinate geometry to five Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.79–3.42 Å. In the fourth Y site, Y is bonded in a 4-coordinate geometry to four Ni atoms. There are two shorter (2.79 Å) and two longer (2.81 Å) Y–Ni bond lengths. In the fifth Y site, Y is bonded in a 4-coordinate geometry to four Ni atoms. There are two shorter (2.73 Å) and two longer (3.03 Å) Y–Ni bond lengths. In the sixth Y site, Y is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.86–3.01 Å. In the seventh Y site, Y is bonded in a 5-coordinate geometry to five Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.76–2.94 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to eight Y and one Ni atom. The Ni–Ni bond length is 2.62 Å. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight Y and one Ni atom. The Ni–Ni bond length is 2.50 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two Ni atoms. The Ni–Ni bond length is 2.52 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two Ni atoms.

36 MATERIALS SCIENCE↗