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DOE OSTI2020

Materials Data on Zr6O11 by Materials Project

Zr6O11 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Zr+3.67+ sites. In the first Zr+3.67+ site, Zr+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.42 Å. In the second Zr+3.67+ site, Zr+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.43 Å. In the third Zr+3.67+ site, Zr+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.42 Å. In the fourth Zr+3.67+ site, Zr+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.46 Å. In the fifth Zr+3.67+ site, Zr+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.42 Å. In the sixth Zr+3.67+ site, Zr+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.10 Å) and four longer (2.39 Å) Zr–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.67+ atoms. In the second O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr+3.67+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN4O2 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Zr–N bond distances ranging from 2.13–2.25 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.26 Å. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN3O3 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–58°. There are one shorter (2.19 Å) and three longer (2.21 Å) Zr–N bond lengths. There are one shorter (2.20 Å) and one longer (2.21 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN3O3 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.19 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN3O3 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Zr–N bond distances ranging from 2.12–2.21 Å. Both Zr–O bond lengths are 2.34 Å. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Zr–N bond distances ranging from 2.12–2.21 Å. Both Zr–O bond lengths are 2.28 Å. In the sixth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 pentagonal pyramids that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zr–N bond distances ranging from 2.10–2.20 Å. There are a spread of Zr–O bond distances ranging from 2.19–2.26 Å. In the seventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN3O3 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.23 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with four ZrN4O2 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Zr–N bond distances ranging from 2.17–2.23 Å. Both Zr–O bond lengths are 2.19 Å. In the ninth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN4O2 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Zr–N bond distances ranging from 2.15–2.26 Å. The Zr–O bond length is 2.36 Å. In the tenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN3O3 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.24 Å. Both Zr–O bond lengths are 2.29 Å. In the eleventh Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 pentagonal pyramids that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zr–N bond distances ranging from 2.11–2.20 Å. There are a spread of Zr–O bond distances ranging from 2.19–2.27 Å. In the twelfth Zr4+ site, Zr4+ is bonded to six N3- atoms to form distorted ZrN6 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Zr–N bond distances ranging from 2.19–2.28 Å. In the thirteenth Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form distorted ZrN2O4 octahedra that share corners with four ZrN3O3 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are one shorter (2.11 Å) and one longer (2.16 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.13–2.23 Å. In the fourteenth Zr4+ site, Zr4+ is bonded to six N3- atoms to form distorted ZrN6 octahedra that share corners with four ZrN3O3 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Zr–N bond distances ranging from 2.18–2.30 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN3O3 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Zr–N bond distances ranging from 2.13–2.23 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Zr–O bond lengths. In the sixteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN4O2 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Zr–N bond distances ranging from 2.14–2.23 Å. There are one shorter (2.28 Å) and one longer (2.31 Å) Zr–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with six NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with three NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with six NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with six NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the eighth 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 five NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, and edges with three NZr4 tetrahedra. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with six NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with three NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with six NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fifteenth 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 five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, edges with two NZr4 tetrahedra, and an edgeedge with one NZr4 trigonal pyramid. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(MnNi2)2 by Materials Project

Zr3(MnNi2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, four Mn, and eight Ni atoms. There are a spread of Zr–Zr bond distances ranging from 3.04–3.07 Å. There are two shorter (2.93 Å) and two longer (2.94 Å) Zr–Mn bond lengths. There are a spread of Zr–Ni bond distances ranging from 2.88–2.95 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Ni atoms. The Zr–Zr bond length is 3.05 Å. There are a spread of Zr–Mn bond distances ranging from 2.91–2.94 Å. There are a spread of Zr–Ni bond distances ranging from 2.90–2.96 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, three equivalent Mn, and nine Ni atoms. There are a spread of Zr–Zr bond distances ranging from 3.04–3.09 Å. All Zr–Mn bond lengths are 2.92 Å. There are a spread of Zr–Ni bond distances ranging from 2.88–2.96 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr, two equivalent Mn, and four Ni atoms to form distorted MnZr6Mn2Ni4 cuboctahedra that share corners with six MnZr6Mn2Ni4 cuboctahedra, corners with twelve NiZr6Mn2Ni4 cuboctahedra, edges with six MnZr6Mn2Ni4 cuboctahedra, faces with four equivalent MnZr6Mn2Ni4 cuboctahedra, and faces with fourteen NiZr6Mn2Ni4 cuboctahedra. Both Mn–Mn bond lengths are 2.47 Å. All Mn–Ni bond lengths are 2.49 Å. In the second Mn site, Mn is bonded to six Zr and six Ni atoms to form distorted MnZr6Ni6 cuboctahedra that share corners with eight MnZr6Mn2Ni4 cuboctahedra, corners with ten NiZr6Mn2Ni4 cuboctahedra, edges with six MnZr6Mn2Ni4 cuboctahedra, a faceface with one MnZr6Mn2Ni4 cuboctahedra, and faces with seventeen NiZr6Mn2Ni4 cuboctahedra. There are a spread of Mn–Ni bond distances ranging from 2.47–2.50 Å. In the third Mn site, Mn is bonded to six Zr, two equivalent Mn, and four Ni atoms to form distorted MnZr6Mn2Ni4 cuboctahedra that share corners with eight MnZr6Ni6 cuboctahedra, corners with ten NiZr6Mn2Ni4 cuboctahedra, edges with two equivalent MnZr6Mn2Ni4 cuboctahedra, edges with four equivalent NiZr6Mn2Ni4 cuboctahedra, faces with six MnZr6Mn2Ni4 cuboctahedra, and faces with twelve NiZr6Mn3Ni3 cuboctahedra. All Mn–Ni bond lengths are 2.50 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to six Zr, two equivalent Mn, and four Ni atoms to form distorted NiZr6Mn2Ni4 cuboctahedra that share corners with five MnZr6Mn2Ni4 cuboctahedra, corners with thirteen NiZr6Mn2Ni4 cuboctahedra, edges with two equivalent MnZr6Mn2Ni4 cuboctahedra, edges with four equivalent NiZr6Mn2Ni4 cuboctahedra, faces with six MnZr6Mn2Ni4 cuboctahedra, and faces with twelve NiZr6Mn3Ni3 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six Zr, three Mn, and three Ni atoms to form distorted NiZr6Mn3Ni3 cuboctahedra that share corners with six MnZr6Mn2Ni4 cuboctahedra, corners with twelve NiZr6Mn2Ni4 cuboctahedra, edges with six equivalent NiZr6Mn3Ni3 cuboctahedra, faces with nine MnZr6Mn2Ni4 cuboctahedra, and faces with nine NiZr6Mn2Ni4 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.51 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent Zr, two equivalent Mn, and four Ni atoms to form NiZr6Mn2Ni4 cuboctahedra that share corners with four equivalent MnZr6Ni6 cuboctahedra, corners with fourteen NiZr6Mn2Ni4 cuboctahedra, edges with six equivalent NiZr6Mn2Ni4 cuboctahedra, faces with six equivalent MnZr6Ni6 cuboctahedra, and faces with twelve NiZr6Mn2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.50 Å. In the fourth Ni site, Ni is bonded to six Zr, four Mn, and two equivalent Ni atoms to form NiZr6Mn4Ni2 cuboctahedra that share corners with four equivalent MnZr6Ni6 cuboctahedra, corners with fourteen NiZr6Mn2Ni4 cuboctahedra, edges with six NiZr6Mn2Ni4 cuboctahedra, faces with eight NiZr6Mn2Ni4 cuboctahedra, and faces with ten MnZr6Mn2Ni4 cuboctahedra. In the fifth Ni site, Ni is bonded to six Zr, two equivalent Mn, and four Ni atoms to form distorted NiZr6Mn2Ni4 cuboctahedra that share corners with six MnZr6Mn2Ni4 cuboctahedra, corners with twelve NiZr6Mn2Ni4 cuboctahedra, edges with six NiZr6Mn2Ni4 cuboctahedra, faces with seven MnZr6Mn2Ni4 cuboctahedra, and faces with eleven NiZr6Mn2Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(V2Fe)2 by Materials Project

Zr3(V2Fe)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, eight V, and four Fe atoms. There are a spread of Zr–Zr bond distances ranging from 3.12–3.18 Å. There are a spread of Zr–V bond distances ranging from 2.94–3.07 Å. There are a spread of Zr–Fe bond distances ranging from 2.98–3.05 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Fe atoms. The Zr–Zr bond length is 3.03 Å. There are a spread of Zr–V bond distances ranging from 2.97–3.06 Å. There are a spread of Zr–Fe bond distances ranging from 2.91–3.06 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, nine V, and three equivalent Fe atoms. There are two shorter (3.13 Å) and one longer (3.16 Å) Zr–Zr bond lengths. There are a spread of Zr–V bond distances ranging from 2.94–3.05 Å. There are one shorter (3.00 Å) and two longer (3.04 Å) Zr–Fe bond lengths. There are five inequivalent V sites. In the first V site, V is bonded to six Zr, four V, and two equivalent Fe atoms to form VZr6V4Fe2 cuboctahedra that share corners with five FeZr6V4Fe2 cuboctahedra, corners with thirteen VZr6V4Fe2 cuboctahedra, edges with two equivalent FeZr6V4Fe2 cuboctahedra, edges with four equivalent VZr6V4Fe2 cuboctahedra, faces with six FeZr6V4Fe2 cuboctahedra, and faces with twelve VZr6V3Fe3 cuboctahedra. There are a spread of V–V bond distances ranging from 2.57–2.62 Å. There are one shorter (2.57 Å) and one longer (2.58 Å) V–Fe bond lengths. In the second V site, V is bonded to six Zr, three V, and three Fe atoms to form distorted VZr6V3Fe3 cuboctahedra that share corners with six FeZr6V4Fe2 cuboctahedra, corners with twelve VZr6V4Fe2 cuboctahedra, edges with six equivalent VZr6V3Fe3 cuboctahedra, faces with nine VZr6V4Fe2 cuboctahedra, and faces with nine FeZr6V4Fe2 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.61 Å) V–V bond lengths. There are a spread of V–Fe bond distances ranging from 2.49–2.56 Å. In the third V site, V is bonded to six equivalent Zr, four V, and two equivalent Fe atoms to form VZr6V4Fe2 cuboctahedra that share corners with four equivalent FeZr6V6 cuboctahedra, corners with fourteen VZr6V4Fe2 cuboctahedra, edges with six equivalent VZr6V4Fe2 cuboctahedra, faces with six equivalent FeZr6V6 cuboctahedra, and faces with twelve VZr6V4Fe2 cuboctahedra. Both V–V bond lengths are 2.59 Å. Both V–Fe bond lengths are 2.54 Å. In the fourth V site, V is bonded to six Zr, two equivalent V, and four Fe atoms to form VZr6V2Fe4 cuboctahedra that share corners with four equivalent FeZr6V6 cuboctahedra, corners with fourteen VZr6V4Fe2 cuboctahedra, edges with six VZr6V2Fe4 cuboctahedra, faces with eight VZr6V4Fe2 cuboctahedra, and faces with ten FeZr6V4Fe2 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.58 Å) V–Fe bond lengths. In the fifth V site, V is bonded to six Zr, four V, and two equivalent Fe atoms to form VZr6V4Fe2 cuboctahedra that share corners with six FeZr6V4Fe2 cuboctahedra, corners with twelve VZr6V4Fe2 cuboctahedra, edges with six VZr6V2Fe4 cuboctahedra, faces with seven FeZr6V4Fe2 cuboctahedra, and faces with eleven VZr6V4Fe2 cuboctahedra. Both V–Fe bond lengths are 2.53 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr, four V, and two equivalent Fe atoms to form FeZr6V4Fe2 cuboctahedra that share corners with six FeZr6V4Fe2 cuboctahedra, corners with twelve VZr6V4Fe2 cuboctahedra, edges with six FeZr6V4Fe2 cuboctahedra, faces with four equivalent FeZr6V4Fe2 cuboctahedra, and faces with fourteen VZr6V4Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.58 Å. In the second Fe site, Fe is bonded to six Zr and six V atoms to form FeZr6V6 cuboctahedra that share corners with eight FeZr6V4Fe2 cuboctahedra, corners with ten VZr6V4Fe2 cuboctahedra, edges with six FeZr6V4Fe2 cuboctahedra, a faceface with one FeZr6V4Fe2 cuboctahedra, and faces with seventeen VZr6V4Fe2 cuboctahedra. In the third Fe site, Fe is bonded to six Zr, four V, and two equivalent Fe atoms to form FeZr6V4Fe2 cuboctahedra that share corners with eight FeZr6V6 cuboctahedra, corners with ten VZr6V4Fe2 cuboctahedra, edges with two equivalent FeZr6V4Fe2 cuboctahedra, edges with four equivalent VZr6V4Fe2 cuboctahedra, faces with six FeZr6V4Fe2 cuboctahedra, and faces with twelve VZr6V3Fe3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(VNi2)2 by Materials Project

Zr3(VNi2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, four V, and eight Ni atoms. There are a spread of Zr–Zr bond distances ranging from 3.06–3.09 Å. There are a spread of Zr–V bond distances ranging from 2.95–3.01 Å. There are a spread of Zr–Ni bond distances ranging from 2.80–3.03 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Ni atoms. The Zr–Zr bond length is 3.15 Å. There are a spread of Zr–V bond distances ranging from 2.93–3.01 Å. There are a spread of Zr–Ni bond distances ranging from 2.88–3.03 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, three equivalent V, and nine Ni atoms. There are a spread of Zr–Zr bond distances ranging from 3.05–3.14 Å. There are a spread of Zr–V bond distances ranging from 2.96–2.99 Å. There are a spread of Zr–Ni bond distances ranging from 2.84–3.02 Å. There are three inequivalent V sites. In the first V site, V is bonded to six Zr, two equivalent V, and four Ni atoms to form distorted VZr6V2Ni4 cuboctahedra that share corners with six VZr6V2Ni4 cuboctahedra, corners with twelve NiZr6V2Ni4 cuboctahedra, edges with six VZr6V2Ni4 cuboctahedra, faces with four equivalent VZr6V2Ni4 cuboctahedra, and faces with fourteen NiZr6V2Ni4 cuboctahedra. Both V–V bond lengths are 2.47 Å. There are two shorter (2.51 Å) and two longer (2.52 Å) V–Ni bond lengths. In the second V site, V is bonded to six Zr and six Ni atoms to form distorted VZr6Ni6 cuboctahedra that share corners with eight VZr6V2Ni4 cuboctahedra, corners with ten NiZr6V2Ni4 cuboctahedra, edges with six VZr6V2Ni4 cuboctahedra, a faceface with one VZr6V2Ni4 cuboctahedra, and faces with seventeen NiZr6V2Ni4 cuboctahedra. There are a spread of V–Ni bond distances ranging from 2.45–2.51 Å. In the third V site, V is bonded to six Zr, two equivalent V, and four Ni atoms to form VZr6V2Ni4 cuboctahedra that share corners with eight VZr6Ni6 cuboctahedra, corners with ten NiZr6V2Ni4 cuboctahedra, edges with two equivalent VZr6V2Ni4 cuboctahedra, edges with four equivalent NiZr6V2Ni4 cuboctahedra, faces with six VZr6V2Ni4 cuboctahedra, and faces with twelve NiZr6V3Ni3 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.56 Å) V–Ni bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to six Zr, two equivalent V, and four Ni atoms to form distorted NiZr6V2Ni4 cuboctahedra that share corners with five VZr6V2Ni4 cuboctahedra, corners with thirteen NiZr6V2Ni4 cuboctahedra, edges with two equivalent VZr6V2Ni4 cuboctahedra, edges with four equivalent NiZr6V2Ni4 cuboctahedra, faces with six VZr6V2Ni4 cuboctahedra, and faces with twelve NiZr6V3Ni3 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.57 Å. In the second Ni site, Ni is bonded to six Zr, three V, and three Ni atoms to form distorted NiZr6V3Ni3 cuboctahedra that share corners with six VZr6V2Ni4 cuboctahedra, corners with twelve NiZr6V2Ni4 cuboctahedra, edges with six equivalent NiZr6V3Ni3 cuboctahedra, faces with nine VZr6V2Ni4 cuboctahedra, and faces with nine NiZr6V2Ni4 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.55 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent Zr, two equivalent V, and four Ni atoms to form NiZr6V2Ni4 cuboctahedra that share corners with four equivalent VZr6Ni6 cuboctahedra, corners with fourteen NiZr6V2Ni4 cuboctahedra, edges with six equivalent NiZr6V2Ni4 cuboctahedra, faces with six equivalent VZr6Ni6 cuboctahedra, and faces with twelve NiZr6V2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.54 Å. In the fourth Ni site, Ni is bonded to six Zr, four V, and two equivalent Ni atoms to form NiZr6V4Ni2 cuboctahedra that share corners with four equivalent VZr6Ni6 cuboctahedra, corners with fourteen NiZr6V2Ni4 cuboctahedra, edges with six NiZr6V2Ni4 cuboctahedra, faces with eight NiZr6V2Ni4 cuboctahedra, and faces with ten VZr6V2Ni4 cuboctahedra. In the fifth Ni site, Ni is bonded to six Zr, two equivalent V, and four Ni atoms to form distorted NiZr6V2Ni4 cuboctahedra that share corners with six VZr6V2Ni4 cuboctahedra, corners with twelve NiZr6V2Ni4 cuboctahedra, edges with six NiZr6V2Ni4 cuboctahedra, faces with seven VZr6V2Ni4 cuboctahedra, and faces with eleven NiZr6V2Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr7P4 by Materials Project

Zr7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.71–3.15 Å. In the second Zr site, Zr is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing ZrP5 trigonal bipyramids. There are one shorter (2.66 Å) and four longer (2.73 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.75 Å) and one longer (3.06 Å) Zr–P bond lengths. In the fourth Zr site, Zr is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.72–3.29 Å. In the fifth Zr site, Zr is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.63 Å) and two longer (2.87 Å) Zr–P bond lengths. In the sixth Zr site, Zr is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.60–2.76 Å. In the seventh Zr site, Zr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Zr–P bond distances ranging from 2.64–2.88 Å. In the eighth Zr site, Zr is bonded in a square co-planar geometry to four P atoms. There are two shorter (2.72 Å) and two longer (2.80 Å) Zr–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the third P site, P is bonded to seven Zr atoms to form a mixture of distorted corner and edge-sharing PZr7 pentagonal bipyramids. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr7As4 by Materials Project

Zr7As4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.72 Å) and two longer (2.95 Å) Zr–As bond lengths. In the second Zr site, Zr is bonded in a square co-planar geometry to four As atoms. There are two shorter (2.79 Å) and two longer (2.88 Å) Zr–As bond lengths. In the third Zr site, Zr is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.81–3.33 Å. In the fourth Zr site, Zr is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Zr–As bond distances ranging from 2.71–2.92 Å. In the fifth Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.68–2.81 Å. In the sixth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.79–3.20 Å. In the seventh Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.74–2.80 Å. In the eighth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.82–3.10 Å. There are four inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the second As site, As is bonded to seven Zr atoms to form a mixture of distorted edge and corner-sharing AsZr7 pentagonal bipyramids. In the third As site, As is bonded in a 9-coordinate geometry to nine Zr atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr14Cu51 by Materials Project

Cu51Zr14 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to fifteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.71–2.96 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.80–2.92 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.70–3.00 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.75–3.05 Å. In the fifth Zr site, Zr is bonded in a 8-coordinate geometry to fourteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.76–2.94 Å. There are thirteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Zr and eight Cu atoms. There are two shorter (2.44 Å) and six longer (2.59 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Zr and eight Cu atoms. There are two shorter (2.44 Å) and six longer (2.57 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 11-coordinate geometry to four Zr and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.85 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to four Zr and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.48–2.84 Å. In the fifth Cu site, Cu is bonded to four Zr and eight Cu atoms to form a mixture of corner, edge, and face-sharing CuZr4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.43–2.57 Å. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Zr and seven Cu atoms. All Cu–Cu bond lengths are 2.53 Å. In the seventh Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Zr and seven Cu atoms. All Cu–Cu bond lengths are 2.52 Å. In the eighth Cu site, Cu is bonded to four Zr and eight Cu atoms to form a mixture of corner, edge, and face-sharing CuZr4Cu8 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.61 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to four Zr and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–2.66 Å. In the tenth Cu site, Cu is bonded to four Zr and eight Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuZr4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.69 Å. In the eleventh Cu site, Cu is bonded in a 11-coordinate geometry to four Zr and seven Cu atoms. The Cu–Cu bond length is 2.54 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to four Zr and eight Cu atoms. The Cu–Cu bond length is 2.83 Å. In the thirteenth Cu site, Cu is bonded in a 2-coordinate geometry to four Zr and six Cu atoms. Both Cu–Cu bond lengths are 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5N5O2 by Materials Project

Zr5N5O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Zr+3.80+ sites. In the first Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with three ZrN5O octahedra, corners with four equivalent ZrN5O2 pentagonal bipyramids, edges with five ZrN5O octahedra, and an edgeedge with one ZrN5O2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–60°. There are two shorter (2.19 Å) and three longer (2.25 Å) Zr–N bond lengths. The Zr–O bond length is 2.22 Å. In the second Zr+3.80+ site, Zr+3.80+ 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 2.30–2.47 Å. Both Zr–O bond lengths are 2.24 Å. In the third Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and two equivalent O2- atoms to form distorted ZrN5O2 pentagonal bipyramids that share corners with eight ZrN5O octahedra, edges with four ZrN5O octahedra, and faces with two equivalent ZrN5O2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Zr–N bond distances ranging from 2.28–2.43 Å. There are one shorter (2.25 Å) and one longer (2.27 Å) Zr–O bond lengths. In the fourth Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with three ZrN5O octahedra, corners with two equivalent ZrN5O2 pentagonal bipyramids, and edges with five ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 3–59°. There are a spread of Zr–N bond distances ranging from 2.19–2.26 Å. The Zr–O bond length is 2.19 Å. In the fifth Zr+3.80+ site, Zr+3.80+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with two ZrN5O octahedra, corners with two equivalent ZrN5O2 pentagonal bipyramids, edges with two equivalent ZrN4O2 octahedra, and edges with three equivalent ZrN5O2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.23 Å) and two longer (2.24 Å) Zr–N bond lengths. Both Zr–O bond lengths are 2.15 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Zr+3.80+ atoms. In the second N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 square pyramids that share corners with four equivalent OZr4 tetrahedra, corners with six NZr5 trigonal bipyramids, edges with two equivalent NZr5 square pyramids, edges with three OZr4 tetrahedra, and edges with four NZr5 trigonal bipyramids. In the third N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent NZr5 square pyramids, corners with five OZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, an edgeedge with one NZr5 square pyramid, an edgeedge with one OZr4 tetrahedra, and edges with four NZr5 trigonal bipyramids. In the fourth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent NZr5 square pyramids, corners with five OZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, an edgeedge with one OZr4 tetrahedra, and edges with five NZr5 trigonal bipyramids. In the fifth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent NZr5 square pyramids, corners with four equivalent OZr4 tetrahedra, corners with four NZr5 trigonal bipyramids, edges with three equivalent NZr5 square pyramids, edges with three OZr4 tetrahedra, and edges with three NZr5 trigonal bipyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr+3.80+ atoms to form distorted OZr4 tetrahedra that share corners with three OZr4 tetrahedra, corners with nine NZr5 trigonal bipyramids, edges with two equivalent NZr5 square pyramids, and edges with two NZr5 trigonal bipyramids. In the second O2- site, O2- is bonded to four Zr+3.80+ atoms to form distorted OZr4 tetrahedra that share corners with four equivalent NZr5 square pyramids, corners with three OZr4 tetrahedra, corners with five NZr5 trigonal bipyramids, an edgeedge with one NZr5 square pyramid, and edges with three NZr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5N5O2 by Materials Project

Zr5N5O2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Zr+3.80+ sites. In the first Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with three ZrN5O octahedra, corners with four equivalent ZrN5O2 pentagonal bipyramids, edges with five ZrN5O octahedra, and an edgeedge with one ZrN5O2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–59°. There are two shorter (2.20 Å) and three longer (2.25 Å) Zr–N bond lengths. The Zr–O bond length is 2.20 Å. In the second Zr+3.80+ site, Zr+3.80+ 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 2.30–2.45 Å. Both Zr–O bond lengths are 2.25 Å. In the third Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and two equivalent O2- atoms to form distorted ZrN5O2 pentagonal bipyramids that share corners with eight ZrN5O octahedra, edges with four ZrN5O octahedra, and faces with two equivalent ZrN5O2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Zr–N bond distances ranging from 2.29–2.43 Å. Both Zr–O bond lengths are 2.26 Å. In the fourth Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with three ZrN5O octahedra, corners with two equivalent ZrN5O2 pentagonal bipyramids, and edges with five ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 2–59°. There are a spread of Zr–N bond distances ranging from 2.20–2.25 Å. The Zr–O bond length is 2.19 Å. In the fifth Zr+3.80+ site, Zr+3.80+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with two ZrN5O octahedra, corners with two equivalent ZrN5O2 pentagonal bipyramids, edges with two equivalent ZrN4O2 octahedra, and edges with three equivalent ZrN5O2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. All Zr–N bond lengths are 2.24 Å. Both Zr–O bond lengths are 2.15 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Zr+3.80+ atoms. In the second N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with four equivalent OZr4 tetrahedra, corners with six NZr5 trigonal bipyramids, edges with three OZr4 tetrahedra, and edges with six NZr5 trigonal bipyramids. In the third N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with five OZr4 tetrahedra, corners with four NZr5 trigonal bipyramids, an edgeedge with one OZr4 tetrahedra, and edges with five NZr5 trigonal bipyramids. In the fourth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with five OZr4 tetrahedra, corners with four NZr5 trigonal bipyramids, an edgeedge with one OZr4 tetrahedra, and edges with five NZr5 trigonal bipyramids. In the fifth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with four equivalent OZr4 tetrahedra, corners with six NZr5 trigonal bipyramids, edges with three OZr4 tetrahedra, and edges with six NZr5 trigonal bipyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr+3.80+ atoms to form distorted OZr4 tetrahedra that share corners with three OZr4 tetrahedra, corners with nine NZr5 trigonal bipyramids, and edges with four NZr5 trigonal bipyramids. In the second O2- site, O2- is bonded to four Zr+3.80+ atoms to form distorted OZr4 tetrahedra that share corners with three OZr4 tetrahedra, corners with nine NZr5 trigonal bipyramids, and edges with four NZr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6FeS2 by Materials Project

Zr6FeS2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to one Fe and two S atoms. The Zr–Fe bond length is 2.97 Å. There are one shorter (2.80 Å) and one longer (2.94 Å) Zr–S bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to one Fe and four S atoms. The Zr–Fe bond length is 3.23 Å. All Zr–S bond lengths are 2.65 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to two equivalent Fe and one S atom. Both Zr–Fe bond lengths are 2.60 Å. The Zr–S bond length is 2.84 Å. In the fourth Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent S atoms. Both Zr–Fe bond lengths are 2.64 Å. Both Zr–S bond lengths are 2.76 Å. In the fifth Zr site, Zr is bonded to two equivalent Fe and three S atoms to form distorted edge-sharing ZrFe2S3 trigonal bipyramids. Both Zr–Fe bond lengths are 2.63 Å. There are one shorter (2.68 Å) and two longer (2.74 Å) Zr–S bond lengths. In the sixth Zr site, Zr is bonded in a 3-coordinate geometry to one Fe and three S atoms. The Zr–Fe bond length is 3.13 Å. There are one shorter (2.66 Å) and two longer (2.70 Å) Zr–S bond lengths. Fe is bonded in a 6-coordinate geometry to nine Zr atoms. There are two inequivalent S sites. In the first S site, S is bonded in a 7-coordinate geometry to seven Zr atoms. In the second S site, S is bonded in a 8-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Zr3Si12SnO40 by Materials Project

Na8Zr3SnSi12O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.56 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.57 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. In the fifth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–3.02 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. In the seventh Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.78 Å. In the eighth Na site, Na is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.92 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.16 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.14 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Sn, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Sn and one Si atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Na atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Na atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Na atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Na atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the thirty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the thirty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the thirty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the thirty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the thirty-ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fortieth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Zr3Si12SnO40 by Materials Project

K8Zr3SnSi12O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.81–3.28 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.81–3.39 Å. In the third K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.81–3.00 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.77–2.93 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.85–3.09 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.87–3.11 Å. In the seventh K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.86–3.12 Å. In the eighth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.87–3.15 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.20 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.18 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.21 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.16 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. There are forty inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two K atoms. In the second O site, O is bonded in an L-shaped geometry to two K atoms. In the third O site, O is bonded in an L-shaped geometry to two K atoms. In the fourth O site, O is bonded in an L-shaped geometry to two K atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one Sn, and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zr, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zr, and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zr, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Sn, and one Si atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Zr, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Zr and one Si atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Zr and one Si atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two K, one Sn, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two K, one Sn, and one Si atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two K, one Zr, and one Si atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to two K, one Zr, and one Si atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two K, one Zr, and one Si atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one K, one Sn, and one Si atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-first O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-second O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-third O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the thirty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to one K, one Sn, and one Si atom. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one Si atom. In the fortieth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr5O11 by Materials Project

YZr5O11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Y3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.38 Å. There are five inequivalent Zr+3.80+ sites. In the first Zr+3.80+ site, Zr+3.80+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.43 Å. In the second Zr+3.80+ site, Zr+3.80+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.56 Å. In the third Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.47 Å. In the fourth Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.36 Å. In the fifth Zr+3.80+ site, Zr+3.80+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.59 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Zr+3.80+ atoms. In the second O2- site, O2- is bonded to four Zr+3.80+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to one Y3+ and three Zr+3.80+ atoms to form distorted OYZr3 tetrahedra that share corners with twelve OZr4 tetrahedra and edges with two OYZr3 tetrahedra. In the fourth O2- site, O2- is bonded to one Y3+ and three Zr+3.80+ atoms to form distorted OYZr3 tetrahedra that share corners with four OZr4 tetrahedra and edges with five OYZr3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms. In the sixth O2- site, O2- is bonded to one Y3+ and three Zr+3.80+ atoms to form distorted OYZr3 tetrahedra that share corners with seven OZr4 tetrahedra and edges with three OYZr3 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms. In the eighth O2- site, O2- is bonded to four Zr+3.80+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Y3+ and two Zr+3.80+ atoms to form a mixture of distorted edge and corner-sharing OY2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Sc(NiSn)5 by Materials Project

ScZr4(NiSn)5 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.68 Å) and three longer (2.70 Å) Sc–Ni bond lengths. There are three shorter (3.08 Å) and three longer (3.10 Å) Sc–Sn bond lengths. There are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.67 Å) and one longer (2.70 Å) Zr–Ni bond lengths. There are three shorter (3.09 Å) and three longer (3.11 Å) Zr–Sn bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.68 Å) and one longer (2.69 Å) Zr–Ni bond lengths. There are three shorter (3.09 Å) and three longer (3.10 Å) Zr–Sn bond lengths. In the third Zr site, Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. All Zr–Ni bond lengths are 2.68 Å. There are three shorter (3.09 Å) and three longer (3.10 Å) Zr–Sn bond lengths. In the fourth Zr site, Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.66 Å) and three longer (2.68 Å) Zr–Ni bond lengths. There are three shorter (3.09 Å) and three longer (3.11 Å) Zr–Sn bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Zr, and four Sn atoms. There are one shorter (2.66 Å) and three longer (2.69 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to four Zr and four Sn atoms. All Ni–Sn bond lengths are 2.68 Å. In the third Ni site, Ni is bonded in a body-centered cubic geometry to four Zr and four Sn atoms. All Ni–Sn bond lengths are 2.68 Å. In the fourth Ni site, Ni is bonded in a body-centered cubic geometry to four Zr and four Sn atoms. There are three shorter (2.68 Å) and one longer (2.69 Å) Ni–Sn bond lengths. In the fifth Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Zr, and four Sn atoms. There are three shorter (2.67 Å) and one longer (2.70 Å) Ni–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms. In the second Sn site, Sn is bonded in a distorted q6 geometry to six Zr and four Ni atoms. In the third Sn site, Sn is bonded in a distorted q6 geometry to six Zr and four Ni atoms. In the fourth Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms. In the fifth Sn site, Sn is bonded in a distorted q6 geometry to six Zr and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(Zr3Te4)4 by Materials Project

K(Zr3Te4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six Te2- atoms. There are two shorter (3.73 Å) and four longer (3.74 Å) K–Te bond lengths. There are six inequivalent Zr+2.58+ sites. In the first Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. In the second Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.91–3.02 Å. In the third Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.91–3.03 Å. In the fourth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.92–3.02 Å. In the fifth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.92–3.02 Å. In the sixth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to one K1+ and four Zr+2.58+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to one K1+ and four Zr+2.58+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to one K1+ and four Zr+2.58+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the seventh Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the eighth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr7Sb4 by Materials Project

Zr7Sb4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.14 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.88–3.17 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.90–3.06 Å. In the fourth Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.91–3.20 Å. In the fifth Zr site, Zr is bonded to six Sb atoms to form a mixture of distorted edge and corner-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–Sb bond distances ranging from 2.97–3.08 Å. In the sixth Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.32 Å. In the seventh Zr site, Zr is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.88–3.00 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Zr atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms. In the fourth Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Zr3Te16 by Materials Project

Cs4Zr3Te16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Te+0.88- atoms. There are a spread of Cs–Te bond distances ranging from 3.97–4.43 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Te+0.88- atoms. There are a spread of Cs–Te bond distances ranging from 4.13–4.63 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to one Cs1+ and nine Te+0.88- atoms. The Cs–Cs bond length is 4.27 Å. There are a spread of Cs–Te bond distances ranging from 3.76–4.49 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to one Cs1+ and eight Te+0.88- atoms. There are a spread of Cs–Te bond distances ranging from 3.96–4.25 Å. There are three inequivalent Zr+3.33+ sites. In the first Zr+3.33+ site, Zr+3.33+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.93–3.15 Å. In the second Zr+3.33+ site, Zr+3.33+ is bonded in a distorted hexagonal bipyramidal geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.95–3.05 Å. In the third Zr+3.33+ site, Zr+3.33+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.91–3.15 Å. There are sixteen inequivalent Te+0.88- sites. In the first Te+0.88- site, Te+0.88- is bonded in a 6-coordinate geometry to two Cs1+, two Zr+3.33+, and two Te+0.88- atoms. There are one shorter (2.96 Å) and one longer (3.01 Å) Te–Te bond lengths. In the second Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to three Cs1+ and two Zr+3.33+ atoms. In the third Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.80 Å. In the fourth Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to one Cs1+ and two Zr+3.33+ atoms. In the fifth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+3.33+ atoms. In the sixth Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to two Cs1+, one Zr+3.33+, and one Te+0.88- atom. In the seventh Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to four Cs1+ and one Zr+3.33+ atom. In the eighth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to four Cs1+ and one Zr+3.33+ atom. In the ninth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to two Cs1+ and two Zr+3.33+ atoms. In the tenth Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, two Zr+3.33+, and one Te+0.88- atom. In the eleventh Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.99 Å. In the twelfth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.98 Å. In the thirteenth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.81 Å. In the fourteenth Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, two Zr+3.33+, and one Te+0.88- atom. In the fifteenth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to two Cs1+, two Zr+3.33+, and two Te+0.88- atoms. In the sixteenth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom.

36 MATERIALS SCIENCE↗