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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YMgCu by Materials Project

YCuMg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to six equivalent Y and four Cu atoms. There are two shorter (3.25 Å) and four longer (3.35 Å) Mg–Y bond lengths. There are two shorter (2.69 Å) and two longer (2.90 Å) Mg–Cu bond lengths. Y is bonded in a 5-coordinate geometry to six equivalent Mg and five Cu atoms. There are four shorter (3.00 Å) and one longer (3.10 Å) Y–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Si3O10F by Materials Project

Y3Si3O10F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Y–O bond distances ranging from 2.31–2.60 Å. The Y–F bond length is 2.27 Å. In the second Y3+ site, Y3+ is bonded to six O2- and one F1- atom to form YO6F pentagonal bipyramids that share corners with six SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.49 Å. The Y–F bond length is 2.40 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Y–O bond distances ranging from 2.27–2.42 Å. The Y–F bond length is 2.30 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6F pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6F pentagonal bipyramids and corners with two SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6F pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. F1- is bonded in a 3-coordinate geometry to three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(Si7Os2)2 by Materials Project

Y5(Os2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to two equivalent Os+1.75- and ten Si+0.57- atoms to form a mixture of distorted edge, face, and corner-sharing YSi10Os2 cuboctahedra. There are one shorter (3.16 Å) and one longer (3.17 Å) Y–Os bond lengths. There are a spread of Y–Si bond distances ranging from 2.99–3.20 Å. In the second Y3+ site, Y3+ is bonded to two equivalent Os+1.75- and ten Si+0.57- atoms to form a mixture of distorted edge, face, and corner-sharing YSi10Os2 cuboctahedra. There are one shorter (3.16 Å) and one longer (3.18 Å) Y–Os bond lengths. There are a spread of Y–Si bond distances ranging from 2.98–3.16 Å. In the third Y3+ site, Y3+ is bonded in a 4-coordinate geometry to six Os+1.75- and twelve Si+0.57- atoms. There are a spread of Y–Os bond distances ranging from 3.13–3.21 Å. There are a spread of Y–Si bond distances ranging from 2.99–3.20 Å. There are two inequivalent Os+1.75- sites. In the first Os+1.75- site, Os+1.75- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.57- atoms. There are a spread of Os–Si bond distances ranging from 2.33–2.59 Å. In the second Os+1.75- site, Os+1.75- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.57- atoms. There are a spread of Os–Si bond distances ranging from 2.39–2.44 Å. There are seven inequivalent Si+0.57- sites. In the first Si+0.57- site, Si+0.57- is bonded in a 2-coordinate geometry to three Y3+, two Os+1.75-, and three Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.69 Å. In the second Si+0.57- site, Si+0.57- is bonded in a 1-coordinate geometry to six Y3+, one Os+1.75-, and two Si+0.57- atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to six Y3+ and two Si+0.57- atoms. The Si–Si bond length is 2.41 Å. In the fourth Si+0.57- site, Si+0.57- is bonded in a 2-coordinate geometry to three Y3+, two Os+1.75-, and three Si+0.57- atoms. There are one shorter (2.44 Å) and one longer (2.70 Å) Si–Si bond lengths. In the fifth Si+0.57- site, Si+0.57- is bonded in a 2-coordinate geometry to three Y3+, two Os+1.75-, and three Si+0.57- atoms. There are one shorter (2.56 Å) and one longer (2.69 Å) Si–Si bond lengths. In the sixth Si+0.57- site, Si+0.57- is bonded in a 1-coordinate geometry to three Y3+, two Os+1.75-, and three Si+0.57- atoms. The Si–Si bond length is 2.68 Å. In the seventh Si+0.57- site, Si+0.57- is bonded in a 5-coordinate geometry to two equivalent Y3+, three equivalent Os+1.75-, and four Si+0.57- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Zn17 by Materials Project

Y2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Y–Zn bond distances ranging from 3.11–3.46 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Y and nine Zn atoms to form distorted ZnY3Zn9 cuboctahedra that share corners with twenty-three ZnY2Zn10 cuboctahedra, edges with ten ZnY2Zn10 cuboctahedra, and faces with twenty ZnY3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.87 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to one Y and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.97 Å. In the third Zn site, Zn is bonded to two equivalent Y and ten Zn atoms to form ZnY2Zn10 cuboctahedra that share corners with twenty-two ZnY2Zn10 cuboctahedra, edges with ten ZnY2Zn10 cuboctahedra, and faces with eighteen ZnY3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.59 Å. In the fourth Zn site, Zn is bonded to two equivalent Y and ten Zn atoms to form distorted ZnY2Zn10 cuboctahedra that share corners with twenty-four ZnY2Zn10 cuboctahedra, edges with five ZnY2Zn10 cuboctahedra, and faces with twenty-one ZnY3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YInPt by Materials Project

YPtIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Pt and six equivalent In atoms. There are four shorter (3.04 Å) and one longer (3.15 Å) Y–Pt bond lengths. There are two shorter (3.22 Å) and four longer (3.37 Å) Y–In bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent In atoms. All Pt–In bond lengths are 2.79 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent In atoms. All Pt–In bond lengths are 2.90 Å. In is bonded in a 10-coordinate geometry to six equivalent Y and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAgPb by Materials Project

YAgPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to six equivalent Ag and five Pb atoms. There are two shorter (3.37 Å) and four longer (3.62 Å) Y–Ag bond lengths. There are four shorter (3.21 Å) and one longer (3.23 Å) Y–Pb bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Y, two equivalent Ag, and four Pb atoms. Both Ag–Ag bond lengths are 3.25 Å. There are two shorter (2.91 Å) and two longer (2.95 Å) Ag–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted q6 geometry to three equivalent Y and six equivalent Ag atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(Ga3Co)3 by Materials Project

Y2Co3Ga9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Y–Ga bond distances ranging from 2.97–3.04 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.51–2.56 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are four shorter (2.53 Å) and four longer (2.55 Å) Co–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Y, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.82 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, three Co, and five Ga atoms. There are one shorter (2.68 Å) and two longer (2.81 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Co, and six Ga atoms. Both Ga–Ga bond lengths are 2.74 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl2 by Materials Project

Al2Y is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Al atoms. All Y–Y bond lengths are 3.41 Å. All Y–Al bond lengths are 3.27 Å. Al is bonded to six equivalent Y and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlY6Al6 cuboctahedra. All Al–Al bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KYF4 by Materials Project

KYF4 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one YF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.57–3.07 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.06 Å. In the third K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one YF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.63–3.06 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.01 Å. In the fifth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one YF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.64–3.08 Å. In the sixth K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.62–2.93 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.18–2.32 Å. In the second Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share corners with five YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.23–2.29 Å. In the third Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.18–2.31 Å. In the fourth Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share corners with five YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.23–2.30 Å. In the fifth Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.18–2.31 Å. In the sixth Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share corners with five YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.23–2.30 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Y3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Y3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Y3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Y3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Y3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Y3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Y3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Y3+ atoms. In the thirteenth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of edge and corner-sharing FK3Y tetrahedra. In the fourteenth F1- site, F1- is bonded to two K1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FK2Y2 tetrahedra. In the fifteenth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form distorted FK3Y tetrahedra that share corners with seven FK3Y tetrahedra and edges with two FK2Y2 tetrahedra. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the seventeenth F1- site, F1- is bonded to two K1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FK2Y2 tetrahedra. In the eighteenth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form distorted FK3Y tetrahedra that share corners with seven FK3Y tetrahedra and edges with two FK2Y2 tetrahedra. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the twentieth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form distorted FK3Y tetrahedra that share corners with seven FK3Y tetrahedra and edges with two FK2Y2 tetrahedra. In the twenty-first F1- site, F1- is bonded to three K1+ and one Y3+ atom to form distorted FK3Y tetrahedra that share corners with eight FK2Y2 tetrahedra and an edgeedge with one FK3Y tetrahedra. In the twenty-second F1- site, F1- is bonded to two K1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FK2Y2 tetrahedra. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the twenty-fourth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FK3Y tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Al by Materials Project

Y3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded to eight equivalent Y and four equivalent Al atoms to form YY8Al4 cuboctahedra that share corners with twelve equivalent YY8Al4 cuboctahedra, edges with eight equivalent AlY12 cuboctahedra, edges with sixteen equivalent YY8Al4 cuboctahedra, faces with four equivalent AlY12 cuboctahedra, and faces with fourteen equivalent YY8Al4 cuboctahedra. All Y–Y bond lengths are 3.38 Å. All Y–Al bond lengths are 3.38 Å. Al is bonded to twelve equivalent Y atoms to form AlY12 cuboctahedra that share corners with twelve equivalent AlY12 cuboctahedra, edges with twenty-four equivalent YY8Al4 cuboctahedra, faces with six equivalent AlY12 cuboctahedra, and faces with twelve equivalent YY8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YInRh by Materials Project

YRhIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Rh and six equivalent In atoms. There are four shorter (3.02 Å) and one longer (3.07 Å) Y–Rh bond lengths. There are two shorter (3.22 Å) and four longer (3.34 Å) Y–In bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent In atoms. All Rh–In bond lengths are 2.85 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent In atoms. All Rh–In bond lengths are 2.77 Å. In is bonded in a 4-coordinate geometry to six equivalent Y and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Y3F17 by Materials Project

Ba4Y3F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.96 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.28 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.19 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.29 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.94 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.16 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.37 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.28–2.39 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.37 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.60 Å. In the fifth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.62 Å. In the sixth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.78 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Ba2+ atoms to form a mixture of distorted corner and face-sharing FBa6 octahedra. In the second F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Y tetrahedra, and edges with four FBa3Y tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. In the third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with eleven FBa2Y2 tetrahedra, edges with six FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the fourth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form distorted FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with nine FBa3Y tetrahedra, and edges with four FBa2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the fifth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with five FBa3Y tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. In the sixth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with eleven FBa3Y tetrahedra, edges with five FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the seventh F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with five FBa3Y tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. In the eighth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with nine FBa3Y tetrahedra, and edges with four FBa2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the ninth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with eleven FBa3Y tetrahedra, edges with four FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the thirteenth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form distorted FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with nine FBa3Y tetrahedra, and edges with four FBa3Y tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Y3+ atoms. In the fifteenth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with ten FBa3Y tetrahedra, edges with five FBa2Y2 tetrahedra, and a faceface with one FBa6 octahedra. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Y3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Y3+ atoms. In the twenty-first F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with eleven FBa2Y2 tetrahedra, edges with four FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Y3+ atoms. In the twenty-third F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form distorted FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with four FBa3Y tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Y3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Y3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the twenty-seventh F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with ten FBa3Y tetrahedra, edges with five FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the twenty-eighth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form distorted FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with four FBa3Y tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-ninth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with five FBa2Y2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°. In the thirtieth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the thirty-first F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with five FBa3Y tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. In the thirty-second F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form distorted FBa2Y2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with three FBa3Y tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the thirty-third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with twelve FBa3Y tetrahedra, edges with five FBa3Y tetrahedra, and a faceface with one FBa6 octahedra. In the thirty-fourth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form distorted FBa3Y tetrahedra that share corners with two equivalent FBa6 octahedra, corners with ten FBa3Y tetrahedra, and edges with five FBa2Y2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Pb4F17 by Materials Project

Y3Pb4F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.23–2.35 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.24–2.40 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.25–2.36 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.25–2.46 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.23–2.36 Å. In the sixth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.25–2.49 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.48–2.77 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.95 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.89 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.50–2.74 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.51–2.89 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.78 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.50–2.97 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.55–3.15 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to six Pb2+ and eight F1- atoms. There are a spread of F–F bond distances ranging from 2.68–2.80 Å. In the second F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing FYPb3 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ and one F1- atom to form distorted FPb4F tetrahedra that share corners with ten FY2Pb2 tetrahedra, edges with six FYPb3F tetrahedra, and faces with three FYPb3F tetrahedra. In the fourth F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form distorted FY2Pb2 tetrahedra that share corners with ten FYPb3F tetrahedra and edges with four FY2Pb2 tetrahedra. In the fifth F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing FYPb3 tetrahedra. In the sixth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FYPb3 tetrahedra, edges with five FYPb3F tetrahedra, and faces with three FPb4F tetrahedra. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Y3+ and one Pb2+ atom. In the eighth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FY2Pb2 tetrahedra, edges with five FYPb3F tetrahedra, and faces with three FPb4F tetrahedra. In the ninth F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form distorted FY2Pb2 tetrahedra that share corners with ten FYPb3 tetrahedra and edges with four FY2Pb2 tetrahedra. In the tenth F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form distorted FYPb3 tetrahedra that share corners with eleven FYPb3F tetrahedra and edges with five FYPb3 tetrahedra. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Y3+ and one Pb2+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the thirteenth F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form distorted FY2Pb2 tetrahedra that share corners with ten FYPb3 tetrahedra and edges with four FYPb3F tetrahedra. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Y3+ and one Pb2+ atom. In the sixteenth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FYPb3 tetrahedra, edges with five FY2Pb2 tetrahedra, and faces with three FPb4F tetrahedra. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Y3+ and one Pb2+ atom. In the nineteenth F1- site, F1- is bonded in a water-like geometry to two Y3+ atoms. In the twentieth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FY2Pb2 tetrahedra, edges with five FYPb3 tetrahedra, and faces with three FPb4F tetrahedra. In the twenty-first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Y3+ and one Pb2+ atom. In the twenty-second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Y3+ atoms. In the twenty-third F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form distorted FY2Pb2 tetrahedra that share corners with ten FYPb3F tetrahedra and edges with four FYPb3 tetrahedra. In the twenty-fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two Y3+ and one Pb2+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Y3+ and one Pb2+ atom. In the twenty-sixth F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form distorted FYPb3 tetrahedra that share corners with eleven FYPb3F tetrahedra and edges with five FY2Pb2 tetrahedra. In the twenty-seventh F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form distorted FY2Pb2 tetrahedra that share corners with ten FYPb3F tetrahedra and edges with four FYPb3 tetrahedra. In the twenty-eighth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FYPb3 tetrahedra, edges with five FY2Pb2 tetrahedra, and faces with three FYPb3F tetrahedra. In the twenty-ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Y3+ and two Pb2+ atoms. In the thirtieth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FYPb3 tetrahedra, edges with five FYPb3F tetrahedra, and faces with three FYPb3F tetrahedra. In the thirty-first F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form distorted FYPb3 tetrahedra that share corners with eleven FYPb3 tetrahedra and edges with five FYPb3F tetrahedra. In the thirty-second F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form a mixture of distorted edge and corner-sharing FY2Pb2 tetrahedra. In the thirty-third F1- site, F1- is bonded to four Pb2+ and one F1- atom to form FPb4F tetrahedra that share corners with ten FYPb3 tetrahedra, edges with six FYPb3F tetrahedra, and faces with three FYPb3F tetrahedra. In the thirty-fourth F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form distorted FYPb3 tetrahedra that share corners with eleven FYPb3F tetrahedra and edges with five FY2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2S3 by Materials Project

Y2S3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with two YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with six YS7 pentagonal bipyramids, and a faceface with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Y–S bond distances ranging from 2.74–2.99 Å. In the second Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with five YS6 octahedra, edges with four YS6 octahedra, edges with four equivalent YS7 pentagonal bipyramids, and a faceface with one YS6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Y–S bond distances ranging from 2.70–2.94 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four YS6 octahedra, corners with three YS7 pentagonal bipyramids, edges with three YS6 octahedra, and edges with four YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–68°. There are a spread of Y–S bond distances ranging from 2.65–2.84 Å. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four YS6 octahedra, corners with two YS7 pentagonal bipyramids, edges with three YS6 octahedra, and edges with four YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of Y–S bond distances ranging from 2.70–2.87 Å. In the fifth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four YS6 octahedra, corners with five YS7 pentagonal bipyramids, edges with four equivalent YS6 octahedra, and a faceface with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Y–S bond distances ranging from 2.70–2.85 Å. In the sixth Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with six YS7 pentagonal bipyramids, and a faceface with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Y–S bond distances ranging from 2.74–2.95 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to four Y3+ atoms to form distorted SY4 tetrahedra that share a cornercorner with one SY5 square pyramid, corners with two equivalent SY4 tetrahedra, corners with four equivalent SY5 trigonal bipyramids, corners with four SY4 trigonal pyramids, edges with two equivalent SY5 square pyramids, edges with two equivalent SY4 tetrahedra, and an edgeedge with one SY5 trigonal bipyramid. In the second S2- site, S2- is bonded to four Y3+ atoms to form distorted SY4 trigonal pyramids that share corners with two equivalent SY5 square pyramids, a cornercorner with one SY4 tetrahedra, corners with two equivalent SY5 trigonal bipyramids, corners with eight SY4 trigonal pyramids, and edges with three equivalent SY5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Y3+ atoms to form distorted SY5 trigonal bipyramids that share corners with seven SY4 trigonal pyramids, edges with four equivalent SY5 trigonal bipyramids, and edges with six SY4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Y3+ atoms. In the fifth S2- site, S2- is bonded to five Y3+ atoms to form SY5 square pyramids that share a cornercorner with one SY4 tetrahedra, corners with seven SY4 trigonal pyramids, edges with two equivalent SY5 square pyramids, edges with two equivalent SY4 tetrahedra, edges with two equivalent SY5 trigonal bipyramids, and an edgeedge with one SY4 trigonal pyramid. In the sixth S2- site, S2- is bonded to five Y3+ atoms to form distorted SY5 trigonal bipyramids that share corners with four equivalent SY4 tetrahedra, corners with five SY4 trigonal pyramids, edges with two equivalent SY5 square pyramids, an edgeedge with one SY4 tetrahedra, edges with two equivalent SY5 trigonal bipyramids, and edges with three equivalent SY4 trigonal pyramids. In the seventh S2- site, S2- is bonded to four Y3+ atoms to form distorted SY4 trigonal pyramids that share corners with two equivalent SY5 square pyramids, corners with five SY5 trigonal bipyramids, corners with six SY4 trigonal pyramids, an edgeedge with one SY5 trigonal bipyramid, and edges with four SY4 trigonal pyramids. In the eighth S2- site, S2- is bonded to four Y3+ atoms to form distorted SY4 trigonal pyramids that share corners with two equivalent SY5 square pyramids, corners with three SY5 trigonal bipyramids, corners with six SY4 trigonal pyramids, an edgeedge with one SY5 square pyramid, edges with two equivalent SY5 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the ninth S2- site, S2- is bonded to four Y3+ atoms to form SY4 trigonal pyramids that share a cornercorner with one SY5 square pyramid, corners with three equivalent SY4 tetrahedra, corners with two equivalent SY5 trigonal bipyramids, corners with two equivalent SY4 trigonal pyramids, edges with three equivalent SY5 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiY6B3O14 by Materials Project

LiY6O5(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.62 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.55 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.53 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.24–2.43 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.43 Å. In the fifth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.44 Å. In the sixth Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.42 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Y3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent Y3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Y3+, and one B3+ atom. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Y3+, and one B3+ atom. In the ninth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Y3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSiNO2 by Materials Project

YSiO2N crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Y–N bond lengths are 2.42 Å. There are a spread of Y–O bond distances ranging from 2.25–2.67 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Y–N bond lengths are 2.39 Å. There are a spread of Y–O bond distances ranging from 2.25–2.72 Å. In the third Y3+ site, Y3+ is bonded to two equivalent N3- and six O2- atoms to form distorted YN2O6 hexagonal bipyramids that share corners with two equivalent SiN2O2 tetrahedra and edges with four SiN2O2 tetrahedra. Both Y–N bond lengths are 2.43 Å. There are a spread of Y–O bond distances ranging from 2.30–2.65 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one YN2O6 hexagonal bipyramid, corners with two SiN2O2 tetrahedra, and an edgeedge with one YN2O6 hexagonal bipyramid. Both Si–N bond lengths are 1.71 Å. Both Si–O bond lengths are 1.66 Å. In the second Si4+ site, Si4+ is bonded to two equivalent N3- and two equivalent O2- atoms to form SiN2O2 tetrahedra that share corners with two equivalent SiN2O2 tetrahedra and edges with two equivalent YN2O6 hexagonal bipyramids. Both Si–N bond lengths are 1.71 Å. Both Si–O bond lengths are 1.65 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two Y3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Si4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YPdPb by Materials Project

YPdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to four Pd and six equivalent Pb atoms. There are two shorter (2.92 Å) and two longer (2.96 Å) Y–Pd bond lengths. There are two shorter (3.26 Å) and four longer (3.44 Å) Y–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Y and three equivalent Pb atoms. All Pd–Pb bond lengths are 3.19 Å. In the second Pd site, Pd is bonded in a distorted trigonal planar geometry to three equivalent Y and six equivalent Pb atoms. All Pd–Pb bond lengths are 3.14 Å. Pb is bonded in a 11-coordinate geometry to six equivalent Y and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YInAu by Materials Project

YAuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Au and six equivalent In atoms. There are four shorter (3.10 Å) and one longer (3.14 Å) Y–Au bond lengths. There are two shorter (3.29 Å) and four longer (3.42 Å) Y–In bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent In atoms. All Au–In bond lengths are 2.85 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent In atoms. All Au–In bond lengths are 2.91 Å. In is bonded in a 4-coordinate geometry to six equivalent Y and four Au atoms.

36 MATERIALS SCIENCE↗