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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr3N2O3 by Materials Project

Zr3N2O3 crystallizes in the triclinic P1 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 distorted ZrN2O4 octahedra that share corners with four ZrN2O4 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 27–42°. There are one shorter (2.10 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.09–2.29 Å. In the second Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN3O3 octahedra and edges with six ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Zr–N bond distances ranging from 2.13–2.22 Å. There are a spread of Zr–O bond distances ranging from 2.12–2.34 Å. In the third Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN3O3 octahedra and edges with six ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of Zr–N bond distances ranging from 2.08–2.17 Å. There are a spread of Zr–O bond distances ranging from 2.07–2.42 Å. In the fourth Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. Both Zr–N bond lengths are 2.18 Å. There are a spread of Zr–O bond distances ranging from 2.13–2.17 Å. In the fifth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. There are two shorter (2.14 Å) and one longer (2.21 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.13–2.45 Å. In the sixth Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are one shorter (2.07 Å) and one longer (2.26 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.12–2.30 Å. There are four inequivalent N3- sites. In the first 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 two equivalent NZr4 trigonal pyramids. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent NZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, and edges with two equivalent OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 trigonal pyramids. There are six inequivalent O2- sites. In the first 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, and edges with two equivalent NZr4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4N2O5 by Materials Project

Zr4N2O5 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are seven inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.17 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.20 Å) and four longer (2.30 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. There are two shorter (2.15 Å) and two longer (2.18 Å) Zr–N bond lengths. Both Zr–O bond lengths are 2.32 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.20 Å) and four longer (2.30 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.17 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the sixth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two equivalent ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are one shorter (2.17 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.30 Å. In the seventh Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two equivalent ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are one shorter (2.17 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.30 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with eight OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, an edgeedge with one NZr4 tetrahedra, edges with two equivalent OZr4 tetrahedra, and edges with two equivalent OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with eight OZr4 tetrahedra, corners with three equivalent OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, edges with two equivalent OZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with eight OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, an edgeedge with one NZr4 tetrahedra, edges with four OZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the second O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with eight OZr4 tetrahedra, corners with three equivalent OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with four OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with four NZr4 tetrahedra, corners with eight OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, edges with two equivalent OZr4 tetrahedra, and edges with three NZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmZr4O9 by Materials Project

SmZr4O9 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.68 Å. There are two inequivalent Zr+3.75+ sites. In the first Zr+3.75+ site, Zr+3.75+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.11–2.23 Å. In the second Zr+3.75+ site, Zr+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sm3+ and three Zr+3.75+ atoms to form a mixture of edge and corner-sharing OSmZr3 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two equivalent Zr+3.75+ atoms. In the third O2- site, O2- is bonded to four Zr+3.75+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to one Sm3+ and three Zr+3.75+ atoms to form a mixture of edge and corner-sharing OSmZr3 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr+3.75+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Nb2O17 by Materials Project

Zr6Nb2O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.04–2.71 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.68 Å. In the third Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two ZrO7 pentagonal bipyramids, corners with two equivalent NbO7 pentagonal bipyramids, edges with two ZrO7 pentagonal bipyramids, and edges with two equivalent NbO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.06–2.27 Å. In the fourth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one NbO7 pentagonal bipyramid, corners with three ZrO7 pentagonal bipyramids, an edgeedge with one NbO7 pentagonal bipyramid, and edges with three ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.05–2.28 Å. In the fifth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one NbO7 pentagonal bipyramid, corners with three ZrO7 pentagonal bipyramids, an edgeedge with one NbO7 pentagonal bipyramid, and edges with three ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.28 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.36 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.04–2.50 Å. In the eighth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.04–2.48 Å. In the ninth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.36 Å. In the tenth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two NbO7 pentagonal bipyramids, corners with three ZrO7 pentagonal bipyramids, edges with two NbO7 pentagonal bipyramids, and edges with three ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.06–2.29 Å. In the eleventh Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two NbO7 pentagonal bipyramids, corners with three ZrO7 pentagonal bipyramids, edges with two NbO7 pentagonal bipyramids, and edges with three ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.05–2.27 Å. In the twelfth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two ZrO7 pentagonal bipyramids, corners with two equivalent NbO7 pentagonal bipyramids, edges with two ZrO7 pentagonal bipyramids, and edges with two equivalent NbO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.06–2.28 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids and edges with four ZrO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.98–2.22 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.91–2.22 Å. In the third Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two ZrO7 pentagonal bipyramids and edges with two ZrO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.91–2.22 Å. In the fourth Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids and edges with four ZrO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.98–2.22 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Zr4+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of edge and corner-sharing OZr3Nb tetrahedra. In the eighth O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of edge and corner-sharing OZr3Nb tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the eleventh O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OZr3Nb tetrahedra. In the twelfth O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of edge and corner-sharing OZr3Nb tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zr4+ and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of edge and corner-sharing OZr3Nb tetrahedra. In the sixteenth O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OZr3Nb tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the nineteenth O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of edge and corner-sharing OZr3Nb tetrahedra. In the twentieth O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OZr3Nb tetrahedra. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zr4+ and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OZr3Nb tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of edge and corner-sharing OZr3Nb tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the twenty-seventh O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of edge and corner-sharing OZr3Nb tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Zr4+ and one Nb5+ atom to form a mixture of edge and corner-sharing OZr3Nb tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Nb5+ atom. In the thirtieth O2- site, O2- is bonded in a trigonal planar geometry to two Zr4+ and one Nb5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ and one Nb5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ and one Nb5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Nb5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form ZrN4O2 octahedra that share corners with two equivalent ZrN3O3 octahedra and edges with three ZrN4O2 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–N bond distances ranging from 2.11–2.16 Å. Both Zr–O bond lengths are 2.40 Å. In the second 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 octahedral tilt angles are 2°. There are two shorter (2.07 Å) and one longer (2.09 Å) Zr–N bond lengths. There are one shorter (2.20 Å) and two longer (2.45 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3- and three equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.18–2.29 Å. There are two shorter (2.23 Å) and one longer (2.51 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.13–2.40 Å. There are one shorter (2.22 Å) and one longer (2.70 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.13–2.58 Å. Both Zr–O bond lengths are 2.47 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.13–2.23 Å. There are two shorter (2.37 Å) and one longer (2.72 Å) Zr–O bond lengths. There are six 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 OZr6 octahedra, corners with four NZr4 tetrahedra, an edgeedge with one OZr6 octahedra, and an edgeedge with one NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. In the second N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share corners with two equivalent OZr6 octahedra, corners with four NZr4 tetrahedra, an edgeedge with one OZr6 octahedra, and an edgeedge with one NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. In the third N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with four NZr4 tetrahedra, edges with two equivalent OZr6 octahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with four NZr4 tetrahedra, edges with two equivalent OZr6 octahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the third O2- site, O2- is bonded to six Zr4+ atoms to form distorted OZr6 octahedra that share corners with six NZr4 tetrahedra, edges with two equivalent OZr6 octahedra, and edges with six NZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Zn by Materials Project

Zr3Zn is beta Cu3Ti-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 Zn atoms to form ZrZr8Zn4 cuboctahedra that share corners with twelve equivalent ZrZr8Zn4 cuboctahedra, edges with eight equivalent ZnZr12 cuboctahedra, edges with sixteen ZrZr8Zn4 cuboctahedra, faces with four equivalent ZnZr12 cuboctahedra, and faces with fourteen ZrZr8Zn4 cuboctahedra. There are four shorter (3.04 Å) and four longer (3.12 Å) Zr–Zr bond lengths. All Zr–Zn bond lengths are 3.12 Å. In the second Zr site, Zr is bonded to eight equivalent Zr and four equivalent Zn atoms to form distorted ZrZr8Zn4 cuboctahedra that share corners with four equivalent ZrZr8Zn4 cuboctahedra, corners with eight equivalent ZnZr12 cuboctahedra, edges with twenty-four ZrZr8Zn4 cuboctahedra, faces with six equivalent ZnZr12 cuboctahedra, and faces with twelve ZrZr8Zn4 cuboctahedra. All Zr–Zn bond lengths are 3.04 Å. Zn is bonded to twelve Zr atoms to form ZnZr12 cuboctahedra that share corners with four equivalent ZnZr12 cuboctahedra, corners with eight equivalent ZrZr8Zn4 cuboctahedra, edges with eight equivalent ZnZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Zn4 cuboctahedra, faces with four equivalent ZnZr12 cuboctahedra, and faces with fourteen ZrZr8Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9Mo4O3 by Materials Project

Zr9Mo4O3 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 Mo and two equivalent O atoms. Both Zr–Mo bond lengths are 2.95 Å. Both Zr–O bond lengths are 2.25 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to four Mo and two equivalent O atoms. There are a spread of Zr–Mo bond distances ranging from 3.06–3.16 Å. Both Zr–O bond lengths are 2.34 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to eight Zr and four Mo atoms to form distorted MoZr8Mo4 cuboctahedra that share corners with four equivalent MoZr8Mo4 cuboctahedra, corners with four equivalent OZr6 octahedra, faces with eight MoZr6Mo6 cuboctahedra, and faces with four equivalent OZr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.69 Å) and two longer (2.84 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form MoZr6Mo6 cuboctahedra that share edges with six equivalent OZr6 octahedra and faces with eight MoZr6Mo6 cuboctahedra. O is bonded to six Zr atoms to form OZr6 octahedra that share corners with four equivalent MoZr8Mo4 cuboctahedra, corners with six equivalent OZr6 octahedra, edges with two equivalent MoZr6Mo6 cuboctahedra, and faces with four equivalent MoZr8Mo4 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3W5 by Materials Project

W5Zr3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to ten W atoms. There are a spread of Zr–W bond distances ranging from 2.69–3.13 Å. In the second Zr site, Zr is bonded in a 10-coordinate geometry to two equivalent Zr and eight equivalent W atoms. Both Zr–Zr bond lengths are 2.66 Å. All Zr–W bond lengths are 3.12 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to four equivalent Zr and ten W atoms. There are two shorter (2.66 Å) and eight longer (2.97 Å) W–W bond lengths. In the second W site, W is bonded in a 2-coordinate geometry to six Zr and two equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9Re4B by Materials Project

Zr9Re4B 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 Re and one B atom. There are a spread of Zr–Re bond distances ranging from 2.99–3.09 Å. The Zr–B bond length is 2.58 Å. In the second Zr site, Zr is bonded in a distorted T-shaped geometry to two equivalent Re and one B atom. Both Zr–Re bond lengths are 2.88 Å. The Zr–B bond length is 3.02 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to eight Zr and four Re atoms to form distorted ReZr8Re4 cuboctahedra that share corners with four equivalent ReZr8Re4 cuboctahedra and faces with eight ReZr6Re6 cuboctahedra. There are two shorter (2.69 Å) and two longer (2.74 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent Zr and six equivalent Re atoms to form face-sharing ReZr6Re6 cuboctahedra. B is bonded in a 6-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCrGe2 by Materials Project

ZrCrGe2 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 2.79–3.01 Å. In the second Zr site, Zr is bonded to seven Ge atoms to form distorted ZrGe7 pentagonal bipyramids that share corners with two equivalent CrGe6 cuboctahedra, corners with two equivalent ZrGe7 pentagonal bipyramids, edges with three equivalent ZrGe7 pentagonal bipyramids, and faces with two equivalent CrGe6 cuboctahedra. There are a spread of Zr–Ge bond distances ranging from 2.79–2.91 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.47–2.58 Å. In the second Cr site, Cr is bonded to six Ge atoms to form distorted CrGe6 cuboctahedra that share corners with two equivalent ZrGe7 pentagonal bipyramids, edges with two equivalent CrGe6 cuboctahedra, and faces with two equivalent ZrGe7 pentagonal bipyramids. There are two shorter (2.55 Å) and four longer (2.58 Å) Cr–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Zr, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Zr, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four Cr atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Zr and four Cr atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Zr, three Cr, and one Ge atom. The Ge–Ge bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9Mo4S by Materials Project

Zr9Mo4S 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 Mo and one S atom. Both Zr–Mo bond lengths are 2.96 Å. The Zr–S bond length is 3.11 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four Mo and one S atom. There are a spread of Zr–Mo bond distances ranging from 2.92–3.14 Å. The Zr–S bond length is 2.69 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form face-sharing MoZr6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.72 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Zr and four Mo atoms. Both Mo–Mo 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 Zr3Mn by Materials Project

MnZr3 is beta Cu3Ti-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 Mn atoms to form ZrZr8Mn4 cuboctahedra that share corners with twelve equivalent ZrZr8Mn4 cuboctahedra, edges with eight equivalent MnZr12 cuboctahedra, edges with sixteen ZrZr8Mn4 cuboctahedra, faces with four equivalent MnZr12 cuboctahedra, and faces with fourteen ZrZr8Mn4 cuboctahedra. There are four shorter (3.05 Å) and four longer (3.12 Å) Zr–Zr bond lengths. All Zr–Mn bond lengths are 3.12 Å. In the second Zr site, Zr is bonded to eight equivalent Zr and four equivalent Mn atoms to form distorted ZrZr8Mn4 cuboctahedra that share corners with four equivalent ZrZr8Mn4 cuboctahedra, corners with eight equivalent MnZr12 cuboctahedra, edges with twenty-four ZrZr8Mn4 cuboctahedra, faces with six equivalent MnZr12 cuboctahedra, and faces with twelve ZrZr8Mn4 cuboctahedra. All Zr–Mn bond lengths are 3.05 Å. Mn is bonded to twelve Zr atoms to form MnZr12 cuboctahedra that share corners with four equivalent MnZr12 cuboctahedra, corners with eight equivalent ZrZr8Mn4 cuboctahedra, edges with eight equivalent MnZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Mn4 cuboctahedra, faces with four equivalent MnZr12 cuboctahedra, and faces with fourteen ZrZr8Mn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyZr4O9 by Materials Project

DyZr4O9 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Dy3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.58 Å. There are two inequivalent Zr+3.75+ sites. In the first Zr+3.75+ site, Zr+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.33 Å. In the second Zr+3.75+ site, Zr+3.75+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ZrO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three Zr+3.75+ atoms to form ODyZr3 tetrahedra that share corners with twelve ODyZr3 tetrahedra and edges with four OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr+3.75+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr+3.75+ atoms to form OZr4 tetrahedra that share corners with fourteen ODyZr3 tetrahedra and edges with six OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to one Dy3+ and three Zr+3.75+ atoms to form a mixture of corner and edge-sharing ODyZr3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Zr+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9Re4P by Materials Project

Zr9Re4P 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 Re and one P atom. There are a spread of Zr–Re bond distances ranging from 2.95–3.11 Å. The Zr–P bond length is 2.69 Å. In the second Zr site, Zr is bonded in a distorted T-shaped geometry to two equivalent Re and one P atom. Both Zr–Re bond lengths are 2.93 Å. The Zr–P bond length is 3.02 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to eight Zr and four Re atoms to form distorted ReZr8Re4 cuboctahedra that share corners with four equivalent ReZr8Re4 cuboctahedra and faces with eight ReZr6Re6 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.76 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent Zr and six equivalent Re atoms to form face-sharing ReZr6Re6 cuboctahedra. P is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4ZrCo33 by Materials Project

Yb4ZrCo33 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 1-coordinate geometry to one Zr and nineteen Co atoms. The Yb–Zr bond length is 3.04 Å. There are a spread of Yb–Co bond distances ranging from 2.66–3.29 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to twenty Co atoms. There are a spread of Yb–Co bond distances ranging from 2.88–3.15 Å. In the third Yb site, Yb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Yb–Co bond distances ranging from 2.90–3.26 Å. In the fourth Yb site, Yb is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Yb–Co bond distances ranging from 2.96–3.27 Å. Zr is bonded in a 1-coordinate geometry to one Yb and thirteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.43–2.76 Å. There are twenty-one inequivalent Co sites. In the first Co site, Co is bonded to three Yb, one Zr, and eight Co atoms to form distorted CoYb3ZrCo8 cuboctahedra that share corners with fifteen CoYb3Co9 cuboctahedra, edges with eight CoYb3Co9 cuboctahedra, and faces with nine CoYb3ZrCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.58 Å. In the second Co site, Co is bonded to three Yb, one Zr, and eight Co atoms to form distorted CoYb3ZrCo8 cuboctahedra that share corners with thirteen CoYb3Co9 cuboctahedra, edges with seven CoYb3Co9 cuboctahedra, and faces with ten CoYb3ZrCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.58 Å. In the third Co site, Co is bonded to three Yb and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoYb3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.64 Å. In the fourth Co site, Co is bonded to three Yb and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoYb3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.64 Å. In the fifth Co site, Co is bonded to three Yb and nine Co atoms to form CoYb3Co9 cuboctahedra that share corners with fourteen CoYb3ZrCo8 cuboctahedra, edges with seven CoYb3ZrCo8 cuboctahedra, and faces with ten CoYb3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.60 Å. In the sixth Co site, Co is bonded to three Yb and nine Co atoms to form CoYb3Co9 cuboctahedra that share corners with fourteen CoYb3ZrCo8 cuboctahedra, edges with eight CoYb3ZrCo8 cuboctahedra, and faces with ten CoYb3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.60 Å. In the seventh Co site, Co is bonded to three Yb and nine Co atoms to form distorted CoYb3Co9 cuboctahedra that share corners with fourteen CoYb3ZrCo8 cuboctahedra, edges with seven CoYb3Co9 cuboctahedra, and faces with ten CoYb3ZrCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.58 Å. In the eighth Co site, Co is bonded to three Yb and nine Co atoms to form distorted CoYb3Co9 cuboctahedra that share corners with fourteen CoYb3ZrCo8 cuboctahedra, edges with eight CoYb3Co9 cuboctahedra, and faces with ten CoYb3ZrCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.58 Å. In the ninth Co site, Co is bonded to two Yb, one Zr, and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoYb2ZrCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.50 Å. In the tenth Co site, Co is bonded in a 12-coordinate geometry to two Yb, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.50 Å. In the eleventh Co site, Co is bonded to two Yb and ten Co atoms to form CoYb2Co10 cuboctahedra that share corners with twelve CoYb3ZrCo8 cuboctahedra, edges with six CoYb3ZrCo8 cuboctahedra, and faces with ten CoYb3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.56 Å. In the twelfth Co site, Co is bonded to two Yb and ten Co atoms to form CoYb2Co10 cuboctahedra that share corners with fourteen CoYb3ZrCo8 cuboctahedra, edges with six CoYb3ZrCo8 cuboctahedra, and faces with eight CoYb3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.55 Å. In the thirteenth Co site, Co is bonded in a 12-coordinate geometry to two Yb, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.83 Å. In the fourteenth Co site, Co is bonded in a 12-coordinate geometry to two Yb, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.83 Å. In the fifteenth Co site, Co is bonded in a 12-coordinate geometry to two Yb, one Zr, and nine Co atoms. The Co–Co bond length is 2.83 Å. In the sixteenth Co site, Co is bonded in a 12-coordinate geometry to two Yb and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.70 Å. In the seventeenth Co site, Co is bonded in a 12-coordinate geometry to two Yb and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.37–2.70 Å. In the eighteenth Co site, Co is bonded in a 12-coordinate geometry to two Yb and ten Co atoms. There are one shorter (2.68 Å) and one longer (2.71 Å) Co–Co bond lengths. In the nineteenth Co site, Co is bonded in a 2-coordinate geometry to one Yb and thirteen Co atoms. The Co–Co bond length is 2.32 Å. In the twentieth Co site, Co is bonded in a 2-coordinate geometry to one Yb and thirteen Co atoms. In the twenty-first Co site, Co is bonded in a distorted linear geometry to one Yb, one Zr, and twelve Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrFeGe2 by Materials Project

ZrFeGe2 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 2.74–3.00 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.75–2.95 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.42–2.54 Å. In the second Fe site, Fe is bonded to six Ge atoms to form distorted edge-sharing FeGe6 cuboctahedra. There are a spread of Fe–Ge bond distances ranging from 2.48–2.54 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Zr, two equivalent Fe, 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 Fe, and one Ge atom. The Ge–Ge bond length is 2.65 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four Fe atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Zr and four Fe atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Zr, three Fe, and one Ge atom. The Ge–Ge bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Ge4 by Materials Project

Zr5Ge4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six Ge atoms to form corner-sharing ZrGe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Zr–Ge bond distances ranging from 2.79–2.92 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.81–3.17 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.68–2.87 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Zr and one Ge atom. The Ge–Ge bond length is 2.75 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Zr and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Sn by Materials Project

Zr3Sn is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn 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 Sn atoms to form distorted ZrZr8Sn4 cuboctahedra that share corners with four equivalent SnZr12 cuboctahedra, corners with ten equivalent ZrZr8Sn4 cuboctahedra, edges with six equivalent ZrZr8Sn4 cuboctahedra, edges with six equivalent SnZr12 cuboctahedra, faces with four equivalent SnZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Sn4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.06–3.32 Å. There are a spread of Zr–Sn bond distances ranging from 3.15–3.34 Å. In the second Zr site, Zr is bonded in a distorted see-saw-like geometry to eight equivalent Zr and four equivalent Sn atoms. There are two shorter (3.07 Å) and two longer (3.10 Å) Zr–Sn bond lengths. Sn is bonded to twelve Zr atoms to form SnZr12 cuboctahedra that share corners with two equivalent SnZr12 cuboctahedra, corners with eight equivalent ZrZr8Sn4 cuboctahedra, edges with six equivalent SnZr12 cuboctahedra, edges with twelve equivalent ZrZr8Sn4 cuboctahedra, faces with six equivalent SnZr12 cuboctahedra, and faces with eight equivalent ZrZr8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗