Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Zr”

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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm4ZrFe33 by Materials Project

Sm4ZrFe33 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to one Zr and eighteen Fe atoms. The Sm–Zr bond length is 3.22 Å. There are a spread of Sm–Fe bond distances ranging from 3.01–3.46 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.30 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.03–3.29 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.98–3.32 Å. Zr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Zr–Fe bond distances ranging from 2.51–2.89 Å. There are twenty-one inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.66 Å. In the second Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.66 Å. In the third Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.67 Å. In the fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. In the fifth Fe site, Fe is bonded to three Sm, one Zr, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeSm3ZrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.67 Å. In the sixth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.67 Å. In the seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to three Sm, one Zr, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.58 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.59 Å. In the tenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.54 Å. In the twelfth Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of face, edge, and corner-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the thirteenth Fe site, Fe is bonded in a 11-coordinate geometry to two Sm, one Zr, and eight Fe atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.79 Å. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.78 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and nine Fe atoms. There are one shorter (2.57 Å) and one longer (2.83 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and eight Fe atoms. The Fe–Fe bond length is 2.59 Å. In the eighteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are one shorter (2.51 Å) and two longer (2.75 Å) Fe–Fe bond lengths. In the nineteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.41 Å. In the twentieth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. In the twenty-first Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, one Zr, and eight Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Sn by Materials Project

Zr2Sn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and four equivalent Sn atoms. Both Zr–Zr bond lengths are 3.17 Å. All Zr–Sn bond lengths are 3.08 Å. In the second Zr site, Zr is bonded to six equivalent Zr and six equivalent Sn atoms to form ZrZr6Sn6 cuboctahedra that share corners with twelve equivalent SnZr9 cuboctahedra, edges with six equivalent ZrZr6Sn6 cuboctahedra, edges with six equivalent SnZr9 cuboctahedra, and faces with two equivalent ZrZr6Sn6 cuboctahedra. All Zr–Sn bond lengths are 3.26 Å. Sn is bonded to nine Zr atoms to form distorted SnZr9 cuboctahedra that share corners with six equivalent ZrZr6Sn6 cuboctahedra, corners with fifteen equivalent SnZr9 cuboctahedra, edges with three equivalent ZrZr6Sn6 cuboctahedra, and faces with five equivalent SnZr9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9W4O3 by Materials Project

Zr9W4O3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent W and two equivalent O atoms. Both Zr–W bond lengths are 2.95 Å. Both Zr–O bond lengths are 2.26 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four W and two equivalent O atoms. There are a spread of Zr–W bond distances ranging from 3.07–3.17 Å. Both Zr–O bond lengths are 2.36 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to eight Zr and four W atoms. There are two shorter (2.72 Å) and two longer (2.88 Å) W–W bond lengths. In the second W site, W is bonded to six equivalent Zr and six equivalent W atoms to form WZr6W6 cuboctahedra that share edges with six equivalent OZr6 octahedra and faces with two equivalent WZr6W6 cuboctahedra. O is bonded to six Zr atoms to form OZr6 octahedra that share corners with six equivalent OZr6 octahedra and edges with two equivalent WZr6W6 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Bi by Materials Project

Zr3Bi is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to eight Zr and four equivalent Bi atoms to form distorted ZrZr8Bi4 cuboctahedra that share corners with four equivalent BiZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Bi4 cuboctahedra, edges with six equivalent BiZr12 cuboctahedra, edges with twelve ZrZr8Bi4 cuboctahedra, faces with four equivalent BiZr12 cuboctahedra, and faces with sixteen ZrZr8Bi4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.11–3.25 Å. There are two shorter (3.18 Å) and two longer (3.25 Å) Zr–Bi bond lengths. In the second Zr site, Zr is bonded to eight equivalent Zr and four equivalent Bi atoms to form distorted ZrZr8Bi4 cuboctahedra that share corners with four equivalent BiZr12 cuboctahedra, corners with fourteen ZrZr8Bi4 cuboctahedra, edges with six equivalent BiZr12 cuboctahedra, edges with twelve equivalent ZrZr8Bi4 cuboctahedra, faces with four equivalent BiZr12 cuboctahedra, and faces with sixteen ZrZr8Bi4 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.25 Å) Zr–Bi bond lengths. Bi is bonded to twelve Zr atoms to form BiZr12 cuboctahedra that share corners with six equivalent BiZr12 cuboctahedra, corners with twelve ZrZr8Bi4 cuboctahedra, edges with eighteen ZrZr8Bi4 cuboctahedra, faces with eight equivalent BiZr12 cuboctahedra, and faces with twelve ZrZr8Bi4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Pb by Materials Project

Zr3Pb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to eight Zr and four equivalent Pb atoms to form distorted ZrZr8Pb4 cuboctahedra that share corners with twelve equivalent ZrZr8Pb4 cuboctahedra, edges with eight equivalent ZrZr8Pb4 cuboctahedra, edges with eight equivalent PbZr12 cuboctahedra, faces with four equivalent PbZr12 cuboctahedra, and faces with ten equivalent ZrZr8Pb4 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.27 Å) Zr–Zr bond lengths. All Zr–Pb bond lengths are 3.27 Å. In the second Zr site, Zr is bonded in a square co-planar geometry to eight equivalent Zr and four equivalent Pb atoms. All Zr–Pb bond lengths are 3.11 Å. Pb is bonded to twelve Zr atoms to form PbZr12 cuboctahedra that share corners with four equivalent PbZr12 cuboctahedra, edges with eight equivalent PbZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Pb4 cuboctahedra, faces with four equivalent PbZr12 cuboctahedra, and faces with eight equivalent ZrZr8Pb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr11Os4 by Materials Project

Zr11Os4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Zr6Os clusters and one Zr16Os7 framework. In each Zr6Os cluster, Zr is bonded in a single-bond geometry to one Os atom. The Zr–Os bond length is 2.72 Å. Os is bonded in an octahedral geometry to six equivalent Zr atoms. In the Zr16Os7 framework, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four Os atoms to form a mixture of distorted edge and corner-sharing ZrOs4 tetrahedra. There are one shorter (2.74 Å) and three longer (3.00 Å) Zr–Os bond lengths. In the second Zr site, Zr is bonded in a trigonal planar geometry to three equivalent Os atoms. All Zr–Os bond lengths are 2.76 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Zr atoms. In the second Os site, Os is bonded in a 12-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Ga4 by Materials Project

Ga4Zr5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Ga atoms. Both Zr–Zr bond lengths are 2.88 Å. All Zr–Ga bond lengths are 3.01 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.79–2.99 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Zr atoms to form distorted face-sharing GaZr6 octahedra. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3N2O3 by Materials Project

Zr3N2O3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are one shorter (2.15 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.11–2.25 Å. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Zr–N bond distances ranging from 2.14–2.29 Å. There are one shorter (2.11 Å) and one longer (2.22 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There are one shorter (2.15 Å) and one longer (2.22 Å) Zr–N bond lengths. There are one shorter (2.11 Å) and three longer (2.16 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are one shorter (2.14 Å) and two longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.09–2.32 Å. In the fifth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN2O4 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are two shorter (2.15 Å) and one longer (2.20 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.09–2.35 Å. In the sixth Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 24–57°. Both Zr–N bond lengths are 2.16 Å. There are a spread of Zr–O bond distances ranging from 2.03–2.31 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent NZr4 tetrahedra, corners with two NZr4 trigonal pyramids, and edges with two equivalent OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing NZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with three NZr4 trigonal pyramids, edges with two equivalent NZr4 trigonal pyramids, and edges with two equivalent OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 trigonal pyramid, corners with two equivalent NZr4 trigonal pyramids, and edges with four NZr4 trigonal pyramids. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share a cornercorner with one NZr4 trigonal pyramid, corners with two equivalent OZr4 trigonal pyramids, edges with two equivalent NZr4 tetrahedra, and edges with two equivalent NZr4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9BMo4 by Materials Project

Zr9Mo4B crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to four Mo and one B atom. There are a spread of Zr–Mo bond distances ranging from 2.98–3.12 Å. The Zr–B bond length is 2.57 Å. In the second Zr site, Zr is bonded in a 3-coordinate geometry to two equivalent Mo and one B atom. Both Zr–Mo bond lengths are 2.90 Å. The Zr–B bond length is 3.07 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Zr and four Mo atoms. There are two shorter (2.71 Å) and two longer (2.85 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form face-sharing MoZr6Mo6 cuboctahedra. B is bonded in a 6-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9W4S by Materials Project

Zr9W4S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted T-shaped geometry to two equivalent W and one S atom. Both Zr–W bond lengths are 2.97 Å. The Zr–S bond length is 3.13 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four W and one S atom. There are a spread of Zr–W bond distances ranging from 2.93–3.13 Å. The Zr–S bond length is 2.71 Å. There are two inequivalent W sites. In the first W site, W is bonded to six equivalent Zr and six equivalent W atoms to form face-sharing WZr6W6 cuboctahedra. All W–W bond lengths are 2.73 Å. In the second W site, W is bonded in a 12-coordinate geometry to eight Zr and four W atoms. Both W–W bond lengths are 2.86 Å. S is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2ZrCo16 by Materials Project

Ce2Co16Zr1 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to one Zr and nineteen Co atoms. The Ce–Zr bond length is 3.18 Å. There are a spread of Ce–Co bond distances ranging from 2.64–3.30 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.89–3.29 Å. Zr is bonded in a 1-coordinate geometry to one Ce and thirteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.43–2.77 Å. There are twelve inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with four equivalent CoCe3Co9 cuboctahedra, edges with two equivalent CoCe3Co9 cuboctahedra, and faces with eight CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.53 Å. In the second Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with four equivalent CoCe3Co9 cuboctahedra, edges with two equivalent CoCe3Co9 cuboctahedra, and faces with eight CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.53 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Zr, and eight Co atoms. There are four shorter (2.45 Å) and four longer (2.47 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Zr, and eight Co atoms. There are four shorter (2.46 Å) and four longer (2.47 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a distorted linear geometry to one Ce, one Zr, and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.57–2.85 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.61 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.61 Å. In the eighth Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.49–2.61 Å. In the ninth Co site, Co is bonded to three Ce and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoCe3Co9 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.43 Å) Co–Co bond lengths. In the tenth Co site, Co is bonded to three Ce and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoCe3Co9 cuboctahedra. In the eleventh Co site, Co is bonded in a 12-coordinate geometry to three Ce, one Zr, and eight Co atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Co–Co bond lengths. In the twelfth Co site, Co is bonded in a 12-coordinate geometry to three Ce, one Zr, and eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Rh by Materials Project

Zr3Rh crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to eight Zr and four equivalent Rh atoms to form distorted ZrZr8Rh4 cuboctahedra that share corners with twelve equivalent ZrZr8Rh4 cuboctahedra, edges with eight equivalent ZrZr8Rh4 cuboctahedra, edges with eight equivalent RhZr12 cuboctahedra, faces with four equivalent RhZr12 cuboctahedra, and faces with ten equivalent ZrZr8Rh4 cuboctahedra. There are four shorter (2.85 Å) and four longer (3.22 Å) Zr–Zr bond lengths. All Zr–Rh bond lengths are 3.22 Å. In the second Zr site, Zr is bonded in a square co-planar geometry to eight equivalent Zr and four equivalent Rh atoms. All Zr–Rh bond lengths are 2.85 Å. Rh is bonded to twelve Zr atoms to form RhZr12 cuboctahedra that share corners with four equivalent RhZr12 cuboctahedra, edges with eight equivalent RhZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Rh4 cuboctahedra, faces with four equivalent RhZr12 cuboctahedra, and faces with eight equivalent ZrZr8Rh4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMnGe2 by Materials Project

ZrMnGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.79–3.03 Å. In the second Zr site, Zr is bonded to seven Ge atoms to form a mixture of distorted edge and corner-sharing ZrGe7 pentagonal bipyramids. There are a spread of Zr–Ge bond distances ranging from 2.79–2.94 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.46–2.56 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.52–2.58 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to six Zr, two equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Zr, two equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four Mn atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Zr and four Mn atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Zr, three Mn, and one Ge atom. The Ge–Ge bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2024

CD46-Targeted Theranostics for PET and 225 Ac-Radiopharmaceutical Therapy of Multiple Myeloma

Multiple myeloma is a plasma cell malignancy with an unmet clinical need for improved imaging methods and therapeutics. Recently, we identified CD46 as an overexpressed therapeutic target in multiple myeloma and developed the antibody YS5, which targets a cancer-specific epitope on this protein. We further developed the CD46-targeting PET probe [ 89 Zr]Zr-DFO-YS5 for imaging and [ 225 Ac]Ac-DOTA-YS5 for radiopharmaceutical therapy of prostate cancer. These prior studies suggested the feasibility of the CD46 antigen as a theranostic target in multiple myeloma. Herein, we validate [ 89 Zr]Zr-DFO-YS5 for immunoPET imaging and [ 225 Ac]Ac-DOTA-YS5 for radiopharmaceutical therapy of multiple myeloma in murine models. In vitro saturation binding was performed using the CD46 expressing MM.1S multiple myeloma cell line. ImmunoPET imaging using [ 89 Zr]Zr-DFO-YS5 was performed in immunodeficient (NSG) mice bearing subcutaneous and systemic multiple myeloma xenografts. For radioligand therapy, [ 225 Ac]Ac-DOTA-YS5 was prepared, and both dose escalation and fractionated dose treatment studies were performed in mice bearing MM1.S-Luc systemic xenografts. Tumor burden was analyzed using BLI, and body weight and overall survival were recorded to assess antitumor effect and toxicity. [ 89 Zr]Zr-DFO-YS5 demonstrated high affinity for CD46 expressing MM.1S multiple myeloma cells (K d = 16.3 nmol/L). In vitro assays in multiple myeloma cell lines demonstrated high binding, and bioinformatics analysis of human multiple myeloma samples revealed high CD46 expression. [ 89 Zr]Zr-DFO-YS5 PET/CT specifically detected multiple myeloma lesions in a variety of models, with low uptake in controls, including CD46 knockout (KO) mice or multiple myeloma mice using a nontargeted antibody. In the MM.1S systemic model, localization of uptake on PET imaging correlated well with the luciferase expression from tumor cells. A treatment study using [ 225 Ac]Ac-DOTA-YS5 in the MM.1S systemic model demonstrated a clear tumor volume and survival benefit in the treated groups. Our study showed that the CD46-targeted probe [ 89 Zr]Zr-DFO-YS5 can successfully image CD46-expressing multiple myeloma xenografts in murine models, and [ 225 Ac]Ac-DOTA-YS5 can effectively inhibit the growth of multiple myeloma. These results demonstrate that CD46 is a promising theranostic target for multiple myeloma, with the potential for clinical translation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on Zr6Al2Fe by Materials Project

Zr6FeAl2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to one Fe and four equivalent Al atoms. The Zr–Fe bond length is 3.18 Å. All Zr–Al bond lengths are 2.95 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Fe and two equivalent Al atoms. Both Zr–Fe bond lengths are 2.59 Å. Both Zr–Al bond lengths are 3.05 Å. Fe is bonded in a 6-coordinate geometry to nine Zr atoms. Al is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Al2Co by Materials Project

Zr6CoAl2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to one Co and four equivalent Al atoms. The Zr–Co bond length is 3.20 Å. All Zr–Al bond lengths are 2.94 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Al atoms. Both Zr–Co bond lengths are 2.60 Å. Both Zr–Al bond lengths are 3.04 Å. Co is bonded in a 6-coordinate geometry to nine Zr atoms. Al is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6FeSb2 by Materials Project

Zr6FeSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to one Fe and four equivalent Sb atoms. The Zr–Fe bond length is 3.14 Å. All Zr–Sb bond lengths are 3.01 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Sb atoms. Both Zr–Fe bond lengths are 2.61 Å. Both Zr–Sb bond lengths are 3.05 Å. Fe is bonded in a 6-coordinate geometry to nine Zr atoms. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Al2Ni by Materials Project

Zr6NiAl2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Ni and two equivalent Al atoms. Both Zr–Ni bond lengths are 2.63 Å. Both Zr–Al bond lengths are 3.01 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Ni and four equivalent Al atoms. The Zr–Ni bond length is 3.20 Å. All Zr–Al bond lengths are 2.95 Å. Ni is bonded in a 6-coordinate geometry to nine Zr atoms. Al is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗