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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↗
DOE OSTI2020

Materials Data on YInNi by Materials Project

YNiIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Ni and six equivalent In atoms. There are four shorter (2.95 Å) and one longer (3.09 Å) Y–Ni bond lengths. There are two shorter (3.14 Å) and four longer (3.29 Å) Y–In bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent In atoms. All Ni–In bond lengths are 2.68 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent In atoms. All Ni–In bond lengths are 2.85 Å. In is bonded in a 10-coordinate geometry to six equivalent Y and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YIn2Ni9 by Materials Project

YNi9In2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent In atoms. There are eight shorter (3.00 Å) and eight longer (3.26 Å) Y–Ni bond lengths. All Y–In bond lengths are 3.25 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Y, seven Ni, and three equivalent In atoms to form distorted NiY2In3Ni7 cuboctahedra that share corners with eighteen NiY2In3Ni7 cuboctahedra, edges with nine NiY2In2Ni8 cuboctahedra, and faces with twenty NiY2In3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.38–2.52 Å. There are one shorter (2.61 Å) and two longer (2.78 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded to two equivalent Y, eight Ni, and two equivalent In atoms to form a mixture of distorted edge, corner, and face-sharing NiY2In2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.66 Å. Both Ni–In bond lengths are 2.82 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent In atoms to form NiIn4Ni8 cuboctahedra that share corners with sixteen NiY2In2Ni8 cuboctahedra, edges with two equivalent NiIn4Ni8 cuboctahedra, and faces with twenty NiY2In3Ni7 cuboctahedra. All Ni–In bond lengths are 2.82 Å. In is bonded in a 12-coordinate geometry to two equivalent Y, twelve Ni, and one In atom. The In–In bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3TaO7 by Materials Project

Y3TaO7 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 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.15–2.80 Å. In the second 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 2.17–2.71 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra and corners with two TaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Y–O bond distances ranging from 2.19–2.39 Å. In the fourth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.16–2.82 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra and corners with two TaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Y–O bond distances ranging from 2.17–2.41 Å. In the sixth 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 2.18–2.65 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted TaO5 trigonal bipyramids that share corners with two YO6 octahedra and corners with two equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Ta–O bond distances ranging from 1.88–2.27 Å. In the second Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted TaO5 trigonal bipyramids that share corners with two YO6 octahedra and corners with two equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Ta–O bond distances ranging from 1.88–2.32 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted corner-sharing OY4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form distorted corner-sharing OY4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ta5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3NbO7 by Materials Project

Y3NbO7 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 to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Y–O bond distances ranging from 2.27–2.32 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Y–O bond distances ranging from 2.25–2.32 Å. In the third 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 2.11–2.48 Å. In the fourth 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 2.12–2.48 Å. In the fifth 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 2.10–2.54 Å. In the sixth 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 2.10–2.52 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.57 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.56 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form distorted OY3Nb tetrahedra that share corners with eight OY4 tetrahedra and edges with three OY3Nb tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with ten OY4 tetrahedra and edges with three OY3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form OY3Nb tetrahedra that share corners with ten OY3Nb tetrahedra and an edgeedge with one OY4 tetrahedra. In the seventh O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form a mixture of corner and edge-sharing OY3Nb tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form distorted OY3Nb tetrahedra that share corners with eight OY4 tetrahedra and edges with three OY3Nb tetrahedra. In the eleventh O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form OY3Nb tetrahedra that share corners with nine OY3Nb tetrahedra and edges with three OY4 tetrahedra. In the twelfth O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form distorted OY3Nb tetrahedra that share corners with nine OY4 tetrahedra and edges with three OY3Nb tetrahedra. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form distorted OY3Nb tetrahedra that share corners with nine OY3Nb tetrahedra and edges with three OY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTh9O20 by Materials Project

Th9YO20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the second Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Th–O bond lengths. In the third Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the fourth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the fifth Th site, Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. Y is bonded in a body-centered cubic geometry to eight O atoms. All Y–O bond lengths are 2.43 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Th atoms to form OTh4 tetrahedra that share corners with sixteen OYTh3 tetrahedra and edges with six OTh4 tetrahedra. In the second O site, O is bonded to three Th and one Y atom to form OYTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OYTh3 tetrahedra. In the third O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fourth O site, O is bonded to three Th and one Y atom to form OYTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OYTh3 tetrahedra. In the fifth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixth O site, O is bonded to four Th atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OYTh3 tetrahedra. In the seventh O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighth O site, O is bonded to three Th and one Y atom to form OYTh3 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OYTh3 tetrahedra. In the ninth O site, O is bonded to three Th and one Y atom to form a mixture of edge and corner-sharing OYTh3 tetrahedra. In the tenth O site, O is bonded to four Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr5O12 by Materials Project

YZr5O12 is Fluorite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.40 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.40 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.38 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.37 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the second O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the third O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the fourth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the fifth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the sixth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9YO20 by Materials Project

Ce9YO20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. All Ce–O bond lengths are 2.36 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. Y is bonded in a body-centered cubic geometry to eight O atoms. All Y–O bond lengths are 2.38 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Y tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to three Ce and one Y atom to form OCe3Y tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Y tetrahedra. In the third O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O site, O is bonded to three Ce and one Y atom to form OCe3Y tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Y tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the seventh O site, O is bonded to three Ce and one Y atom to form OCe3Y tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Y tetrahedra. In the eighth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Y tetrahedra. In the ninth O site, O is bonded to three Ce and one Y atom to form a mixture of edge and corner-sharing OCe3Y tetrahedra. In the tenth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6O5F8 by Materials Project

Y6O5F8 crystallizes in the monoclinic C2 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 three O2- and four F1- atoms. There are two shorter (2.27 Å) and one longer (2.31 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.20–2.60 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four O2- and two F1- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.37 Å. There are one shorter (2.24 Å) and one longer (2.27 Å) Y–F bond lengths. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.32 Å. There are a spread of Y–F bond distances ranging from 2.19–2.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, an edgeedge with one FY4 tetrahedra, and edges with three OY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, an edgeedge with one FY4 tetrahedra, and edges with three OY4 tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, edges with two OY4 tetrahedra, and edges with two equivalent FY4 tetrahedra. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Y3+ atoms. In the eighth F1- site, F1- is bonded to four Y3+ atoms to form distorted FY4 tetrahedra that share corners with four OY4 tetrahedra and edges with four OY4 tetrahedra.

36 MATERIALS SCIENCE↗