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DOE OSTI2020

Materials Data on Zr2VCo3 by Materials Project

Zr2VCo3 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent V, and nine equivalent Co atoms. There are one shorter (2.93 Å) and three longer (3.08 Å) Zr–Zr bond lengths. All Zr–V bond lengths are 2.98 Å. There are three shorter (2.80 Å) and six longer (2.94 Å) Zr–Co bond lengths. V is bonded to six equivalent Zr and six equivalent Co atoms to form distorted VZr6Co6 cuboctahedra that share corners with six equivalent VZr6Co6 cuboctahedra, corners with twelve equivalent CoZr6V2Co4 cuboctahedra, edges with six equivalent VZr6Co6 cuboctahedra, and faces with eighteen equivalent CoZr6V2Co4 cuboctahedra. All V–Co bond lengths are 2.42 Å. Co is bonded to six equivalent Zr, two equivalent V, and four equivalent Co atoms to form distorted CoZr6V2Co4 cuboctahedra that share corners with four equivalent VZr6Co6 cuboctahedra, corners with fourteen equivalent CoZr6V2Co4 cuboctahedra, edges with six equivalent CoZr6V2Co4 cuboctahedra, faces with six equivalent VZr6Co6 cuboctahedra, and faces with twelve equivalent CoZr6V2Co4 cuboctahedra. All Co–Co bond lengths are 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMnNi by Materials Project

ZrMnNi1.0 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, six equivalent Mn, and six equivalent Ni atoms. There are two shorter (3.05 Å) and two longer (3.08 Å) Zr–Zr bond lengths. There are two shorter (2.93 Å) and four longer (2.94 Å) Zr–Mn bond lengths. All Zr–Ni bond lengths are 2.94 Å. Mn is bonded to six equivalent Zr, two equivalent Mn, and four equivalent Ni atoms to form distorted MnZr6Mn2Ni4 cuboctahedra that share corners with eight equivalent NiZr6Mn4Ni2 cuboctahedra, corners with ten equivalent MnZr6Mn2Ni4 cuboctahedra, edges with six equivalent MnZr6Mn2Ni4 cuboctahedra, faces with six equivalent MnZr6Mn2Ni4 cuboctahedra, and faces with twelve equivalent NiZr6Mn4Ni2 cuboctahedra. Both Mn–Mn bond lengths are 2.51 Å. All Mn–Ni bond lengths are 2.50 Å. Ni is bonded to six equivalent Zr, four equivalent Mn, and two equivalent Ni atoms to form NiZr6Mn4Ni2 cuboctahedra that share corners with eight equivalent MnZr6Mn2Ni4 cuboctahedra, corners with ten equivalent NiZr6Mn4Ni2 cuboctahedra, edges with six equivalent NiZr6Mn4Ni2 cuboctahedra, faces with six equivalent NiZr6Mn4Ni2 cuboctahedra, and faces with twelve equivalent MnZr6Mn2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZrSi6O17 by Materials Project

CaZrSi6O17 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with two SiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.51 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CaO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.22 Å. There are six 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, corners with three SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.61–1.65 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, corners with three SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 23°. 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 CaO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. 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 a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Si–O bond distances ranging from 1.62–1.64 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 and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one Si atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Ca and two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Ca atom. In the eighteenth O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
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Materials Data on Zr4Sn3 by Materials Project

Zr4Sn3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.92–3.17 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to nine equivalent Sn atoms. There are three shorter (3.05 Å) and six longer (3.33 Å) Zr–Sn bond lengths. Sn is bonded in a 12-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Zr2Cu(OF2)6 by Materials Project

K2Zr2Cu(OF2)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to one O and six F atoms. The K–O bond length is 3.15 Å. There are a spread of K–F bond distances ranging from 2.58–2.86 Å. Zr is bonded to seven F atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.00–2.23 Å. Cu is bonded in an octahedral geometry to six O atoms. There is four shorter (1.82 Å) and two longer (2.12 Å) Cu–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K and one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Cu atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the second F site, F is bonded in a distorted water-like geometry to one K and one Zr atom. In the third F site, F is bonded in a distorted bent 120 degrees geometry to one K and one Zr atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one K and one Zr atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to one K and one Zr atom. In the sixth F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Zr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Cu by Materials Project

Zr2Cu crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five equivalent Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.78–3.12 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Cu atoms. There are two shorter (2.70 Å) and one longer (3.08 Å) Zr–Cu bond lengths. Cu is bonded in a 9-coordinate geometry to eight Zr and one Cu atom. The Cu–Cu bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6BH42C12I13O12 by Materials Project

Zr6BC6H18(OI2)6(CH3OH)6I crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three hydriodic acid molecules, eighteen methanol molecules, and three Zr6BC6H18(OI2)6 clusters. In each Zr6BC6H18(OI2)6 cluster, Zr is bonded in a distorted single-bond geometry to one B, one O, and four I atoms. The Zr–B bond length is 2.69 Å. The Zr–O bond length is 1.93 Å. There are two shorter (2.91 Å) and two longer (2.95 Å) Zr–I bond lengths. B is bonded in an octahedral geometry to six equivalent Zr atoms. C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.41 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. O is bonded in a bent 150 degrees geometry to one Zr and one C atom. There are two inequivalent I sites. In the first I site, I is bonded in an L-shaped geometry to two equivalent Zr atoms. In the second I site, I is bonded in an L-shaped geometry to two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Al3Cr by Materials Project

Zr2CrAl3 is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Cr, and nine equivalent Al atoms. There are three shorter (3.21 Å) and one longer (3.29 Å) Zr–Zr bond lengths. All Zr–Cr bond lengths are 3.09 Å. There are three shorter (3.03 Å) and six longer (3.12 Å) Zr–Al bond lengths. Cr is bonded to six equivalent Zr and six equivalent Al atoms to form CrZr6Al6 cuboctahedra that share corners with six equivalent CrZr6Al6 cuboctahedra, corners with twelve equivalent AlZr6Al4Cr2 cuboctahedra, edges with six equivalent CrZr6Al6 cuboctahedra, and faces with eighteen equivalent AlZr6Al4Cr2 cuboctahedra. All Cr–Al bond lengths are 2.62 Å. Al is bonded to six equivalent Zr, two equivalent Cr, and four equivalent Al atoms to form AlZr6Al4Cr2 cuboctahedra that share corners with four equivalent CrZr6Al6 cuboctahedra, corners with fourteen equivalent AlZr6Al4Cr2 cuboctahedra, edges with six equivalent AlZr6Al4Cr2 cuboctahedra, faces with six equivalent CrZr6Al6 cuboctahedra, and faces with twelve equivalent AlZr6Al4Cr2 cuboctahedra. All Al–Al bond lengths are 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3S4 by Materials Project

Zr3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to six equivalent S2- atoms to form ZrS6 octahedra that share corners with six equivalent ZrS4 tetrahedra and edges with six equivalent ZrS6 octahedra. All Zr–S bond lengths are 2.63 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing ZrS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Zr–S bond lengths are 2.44 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to four Zr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2CrCo3 by Materials Project

Zr2CrCo3 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Cr, and nine equivalent Co atoms. There are one shorter (2.94 Å) and three longer (3.05 Å) Zr–Zr bond lengths. All Zr–Cr bond lengths are 2.94 Å. There are three shorter (2.81 Å) and six longer (2.92 Å) Zr–Co bond lengths. Cr is bonded to six equivalent Zr and six equivalent Co atoms to form distorted CrZr6Co6 cuboctahedra that share corners with six equivalent CrZr6Co6 cuboctahedra, corners with twelve equivalent CoZr6Cr2Co4 cuboctahedra, edges with six equivalent CrZr6Co6 cuboctahedra, and faces with eighteen equivalent CoZr6Cr2Co4 cuboctahedra. All Cr–Co bond lengths are 2.42 Å. Co is bonded to six equivalent Zr, two equivalent Cr, and four equivalent Co atoms to form distorted CoZr6Cr2Co4 cuboctahedra that share corners with four equivalent CrZr6Co6 cuboctahedra, corners with fourteen equivalent CoZr6Cr2Co4 cuboctahedra, edges with six equivalent CoZr6Cr2Co4 cuboctahedra, faces with six equivalent CrZr6Co6 cuboctahedra, and faces with twelve equivalent CoZr6Cr2Co4 cuboctahedra. All Co–Co bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Al3Ni by Materials Project

Zr2NiAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Ni, and nine equivalent Al atoms. There are one shorter (3.13 Å) and three longer (3.21 Å) Zr–Zr bond lengths. All Zr–Ni bond lengths are 3.09 Å. There are three shorter (2.99 Å) and six longer (3.07 Å) Zr–Al bond lengths. Ni is bonded to six equivalent Zr and six equivalent Al atoms to form NiZr6Al6 cuboctahedra that share corners with six equivalent NiZr6Al6 cuboctahedra, corners with twelve equivalent AlZr6Al4Ni2 cuboctahedra, edges with six equivalent NiZr6Al6 cuboctahedra, and faces with eighteen equivalent AlZr6Al4Ni2 cuboctahedra. All Ni–Al bond lengths are 2.57 Å. Al is bonded to six equivalent Zr, two equivalent Ni, and four equivalent Al atoms to form distorted AlZr6Al4Ni2 cuboctahedra that share corners with four equivalent NiZr6Al6 cuboctahedra, corners with fourteen equivalent AlZr6Al4Ni2 cuboctahedra, edges with six equivalent AlZr6Al4Ni2 cuboctahedra, faces with six equivalent NiZr6Al6 cuboctahedra, and faces with twelve equivalent AlZr6Al4Ni2 cuboctahedra. All Al–Al bond lengths are 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3ZnCu2 by Materials Project

Zr3Cu2Zn crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to eight equivalent Zr, four equivalent Cu, and two equivalent Zn atoms. There are four shorter (3.12 Å) and four longer (3.33 Å) Zr–Zr bond lengths. There are two shorter (2.87 Å) and two longer (2.99 Å) Zr–Cu bond lengths. Both Zr–Zn bond lengths are 3.00 Å. Cu is bonded in a 12-coordinate geometry to six equivalent Zr, three equivalent Cu, and three equivalent Zn atoms. All Cu–Cu bond lengths are 2.77 Å. All Cu–Zn bond lengths are 2.58 Å. Zn is bonded to six equivalent Zr and six equivalent Cu atoms to form face-sharing ZnZr6Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Al3Co by Materials Project

Zr2CoAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Co, and nine equivalent Al atoms. There are three shorter (3.19 Å) and one longer (3.20 Å) Zr–Zr bond lengths. All Zr–Co bond lengths are 3.08 Å. There are three shorter (2.98 Å) and six longer (3.08 Å) Zr–Al bond lengths. Co is bonded to six equivalent Zr and six equivalent Al atoms to form CoZr6Al6 cuboctahedra that share corners with six equivalent CoZr6Al6 cuboctahedra, corners with twelve equivalent AlZr6Al4Co2 cuboctahedra, edges with six equivalent CoZr6Al6 cuboctahedra, and faces with eighteen equivalent AlZr6Al4Co2 cuboctahedra. All Co–Al bond lengths are 2.57 Å. Al is bonded to six equivalent Zr, two equivalent Co, and four equivalent Al atoms to form AlZr6Al4Co2 cuboctahedra that share corners with four equivalent CoZr6Al6 cuboctahedra, corners with fourteen equivalent AlZr6Al4Co2 cuboctahedra, edges with six equivalent AlZr6Al4Co2 cuboctahedra, faces with six equivalent CoZr6Al6 cuboctahedra, and faces with twelve equivalent AlZr6Al4Co2 cuboctahedra. All Al–Al bond lengths are 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZrSi3O10 by Materials Project

Na2ZrSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.33–2.83 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.51 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.09–2.17 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 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 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra, corners with two SiO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Na atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a distorted trigonal planar 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 two Si atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ca7Zr2Ti2Si8(O5F)6 by Materials Project

Na5Ca7Zr2Ti2Si8(O5F)6 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.37–2.83 Å. The Na–F bond length is 2.34 Å. In the second Na1+ site, Na1+ is bonded to three O2- and three F1- atoms to form distorted NaO3F3 octahedra that share a cornercorner with one ZrO6 octahedra, corners with two CaO5F octahedra, corners with two SiO4 tetrahedra, an edgeedge with one NaO6F2 hexagonal bipyramid, an edgeedge with one CaO6F2 hexagonal bipyramid, edges with two equivalent CaO3F3 octahedra, and edges with two TiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Na–O bond distances ranging from 2.36–2.61 Å. There are a spread of Na–F bond distances ranging from 2.34–2.44 Å. In the third Na1+ site, Na1+ is bonded to six O2- and two equivalent F1- atoms to form distorted NaO6F2 hexagonal bipyramids that share corners with two equivalent CaO5F octahedra, edges with two equivalent NaO3F3 octahedra, edges with two equivalent CaO3F3 octahedra, edges with two equivalent TiO4F2 octahedra, and edges with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.57–2.68 Å. Both Na–F bond lengths are 2.25 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- and one F1- atom to form distorted CaO5F octahedra that share a cornercorner with one NaO6F2 hexagonal bipyramid, a cornercorner with one NaO3F3 octahedra, a cornercorner with one CaO3F3 octahedra, corners with five SiO4 tetrahedra, an edgeedge with one ZrO6 octahedra, and edges with two equivalent CaO5F octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Ca–O bond distances ranging from 2.34–2.59 Å. The Ca–F bond length is 2.29 Å. In the second Ca2+ site, Ca2+ is bonded to three O2- and three F1- atoms to form distorted CaO3F3 octahedra that share a cornercorner with one ZrO6 octahedra, corners with two CaO5F octahedra, corners with two SiO4 tetrahedra, an edgeedge with one NaO6F2 hexagonal bipyramid, an edgeedge with one CaO6F2 hexagonal bipyramid, edges with two equivalent NaO3F3 octahedra, and edges with two TiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Ca–O bond distances ranging from 2.37–2.41 Å. There are a spread of Ca–F bond distances ranging from 2.26–2.33 Å. In the third Ca2+ site, Ca2+ is bonded to five O2- and one F1- atom to form CaO5F octahedra that share a cornercorner with one NaO3F3 octahedra, a cornercorner with one CaO3F3 octahedra, a cornercorner with one TiO4F2 octahedra, corners with five SiO4 tetrahedra, an edgeedge with one ZrO6 octahedra, and edges with two equivalent CaO5F octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Ca–O bond distances ranging from 2.30–2.49 Å. The Ca–F bond length is 2.40 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with two equivalent NaO3F3 octahedra, edges with two equivalent CaO3F3 octahedra, edges with two equivalent TiO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.46–2.61 Å. Both Ca–F bond lengths are 2.22 Å. Zr+3.50+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one NaO3F3 octahedra, a cornercorner with one CaO3F3 octahedra, a cornercorner with one TiO6 octahedra, corners with five SiO4 tetrahedra, and edges with two CaO5F octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of Zr–O bond distances ranging from 2.05–2.28 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- and two equivalent F1- atoms to form TiO4F2 octahedra that share corners with two equivalent CaO5F octahedra, corners with four SiO4 tetrahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, edges with two equivalent NaO3F3 octahedra, and edges with two equivalent CaO3F3 octahedra. The corner-sharing octahedral tilt angles are 55°. There is two shorter (1.95 Å) and two longer (2.04 Å) Ti–O bond length. Both Ti–F bond lengths are 2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent CaO6F2 hexagonal bipyramids, edges with two equivalent NaO3F3 octahedra, and edges with two equivalent CaO3F3 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ti–O bond distances ranging from 1.98–2.02 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO4F2 octahedra, corners with two equivalent ZrO6 octahedra, corners with three CaO5F octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–77°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO3F3 octahedra, a cornercorner with one ZrO6 octahedra, a cornercorner with one TiO6 octahedra, corners with three CaO5F octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 41–72°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one TiO6 octahedra, corners with four CaO5F octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 41–68°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO3F3 octahedra, a cornercorner with one ZrO6 octahedra, a cornercorner with one TiO4F2 octahedra, corners with two CaO5F octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–74°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zr+3.50+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Zr+3.50+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.50+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.50+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Zr+3.50+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Ca2+, one Zr+3.50+, and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ca2+ atoms. In the second F1- site, F1- is bonded to one Na1+, two Ca2+, and one Ti4+ atom to form distorted corner-sharing FNaCa2Ti tetrahedra. In the third F1- site, F1- is bonded to two Na1+ and two Ca2+ atoms to form corner-sharing FNa2Ca2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrVCr by Materials Project

ZrCrV is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, six equivalent V, and six equivalent Cr atoms. There are two shorter (3.10 Å) and two longer (3.19 Å) Zr–Zr bond lengths. There are four shorter (2.96 Å) and two longer (3.04 Å) Zr–V bond lengths. There are two shorter (2.98 Å) and four longer (3.06 Å) Zr–Cr bond lengths. V is bonded to six equivalent Zr, two equivalent V, and four equivalent Cr atoms to form VZr6V2Cr4 cuboctahedra that share corners with eight equivalent CrZr6V4Cr2 cuboctahedra, corners with ten equivalent VZr6V2Cr4 cuboctahedra, edges with six equivalent VZr6V2Cr4 cuboctahedra, faces with six equivalent VZr6V2Cr4 cuboctahedra, and faces with twelve equivalent CrZr6V4Cr2 cuboctahedra. Both V–V bond lengths are 2.64 Å. All V–Cr bond lengths are 2.57 Å. Cr is bonded to six equivalent Zr, four equivalent V, and two equivalent Cr atoms to form CrZr6V4Cr2 cuboctahedra that share corners with eight equivalent VZr6V2Cr4 cuboctahedra, corners with ten equivalent CrZr6V4Cr2 cuboctahedra, edges with six equivalent CrZr6V4Cr2 cuboctahedra, faces with six equivalent CrZr6V4Cr2 cuboctahedra, and faces with twelve equivalent VZr6V2Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Cr3Si by Materials Project

Zr2Cr3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, nine equivalent Cr, and three equivalent Si atoms. There are three shorter (3.08 Å) and one longer (3.13 Å) Zr–Zr bond lengths. There are six shorter (2.95 Å) and three longer (2.99 Å) Zr–Cr bond lengths. All Zr–Si bond lengths are 2.93 Å. Cr is bonded to six equivalent Zr, four equivalent Cr, and two equivalent Si atoms to form CrZr6Cr4Si2 cuboctahedra that share corners with four equivalent SiZr6Cr6 cuboctahedra, corners with fourteen equivalent CrZr6Cr4Si2 cuboctahedra, edges with six equivalent CrZr6Cr4Si2 cuboctahedra, faces with six equivalent SiZr6Cr6 cuboctahedra, and faces with twelve equivalent CrZr6Cr4Si2 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.57 Å) Cr–Cr bond lengths. Both Cr–Si bond lengths are 2.57 Å. Si is bonded to six equivalent Zr and six equivalent Cr atoms to form SiZr6Cr6 cuboctahedra that share corners with twelve equivalent CrZr6Cr4Si2 cuboctahedra, edges with six equivalent SiZr6Cr6 cuboctahedra, faces with two equivalent SiZr6Cr6 cuboctahedra, and faces with eighteen equivalent CrZr6Cr4Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZrP2O9 by Materials Project

NaZrP2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.20–2.62 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.17 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of P–O bond distances ranging from 1.51–1.70 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–28°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the second O site, O is bonded in a linear geometry to one Zr and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.35 Å. In the fourth O site, O is bonded in a distorted linear geometry to one Na and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Zr and one P atom. In the ninth O site, O is bonded in a distorted linear geometry to one Zr and one P atom.

36 MATERIALS SCIENCE↗