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DOE OSTI2020

Materials Data on PuZr by Materials Project

PuZr is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to six equivalent Pu and six equivalent Zr atoms to form PuPu6Zr6 cuboctahedra that share corners with twelve PuPu6Zr6 cuboctahedra, edges with twelve PuPu6Zr6 cuboctahedra, edges with twelve equivalent ZrPu6Zr6 cuboctahedra, faces with six equivalent PuPu6Zr6 cuboctahedra, and faces with twelve equivalent ZrPu6Zr6 cuboctahedra. All Pu–Pu bond lengths are 3.28 Å. All Pu–Zr bond lengths are 3.24 Å. In the second Pu site, Pu is bonded to six equivalent Pu and six Zr atoms to form PuPu6Zr6 cuboctahedra that share corners with five equivalent ZrPu6Zr10 cuboctahedra, corners with twelve PuPu6Zr6 cuboctahedra, edges with ten ZrPu6Zr6 cuboctahedra, edges with twelve PuPu6Zr6 cuboctahedra, faces with six equivalent PuPu6Zr6 cuboctahedra, and faces with fifteen ZrPu6Zr6 cuboctahedra. All Pu–Pu bond lengths are 3.28 Å. All Pu–Zr bond lengths are 3.24 Å. In the third Pu site, Pu is bonded to six equivalent Pu and six Zr atoms to form PuPu6Zr6 cuboctahedra that share corners with five equivalent ZrPu6Zr10 cuboctahedra, corners with twelve PuPu6Zr6 cuboctahedra, edges with ten ZrPu6Zr6 cuboctahedra, edges with twelve PuPu6Zr6 cuboctahedra, faces with six equivalent PuPu6Zr6 cuboctahedra, and faces with fifteen ZrPu6Zr6 cuboctahedra. All Pu–Pu bond lengths are 3.28 Å. All Pu–Zr bond lengths are 3.24 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six Pu and six equivalent Zr atoms to form ZrPu6Zr6 cuboctahedra that share corners with twelve ZrPu6Zr6 cuboctahedra, edges with twelve PuPu6Zr6 cuboctahedra, edges with twelve ZrPu6Zr6 cuboctahedra, faces with six equivalent ZrPu6Zr6 cuboctahedra, and faces with twelve PuPu6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.28 Å. In the second Zr site, Zr is bonded to six Pu and ten equivalent Zr atoms to form ZrPu6Zr10 cuboctahedra that share corners with ten PuPu6Zr6 cuboctahedra, corners with twelve ZrPu6Zr6 cuboctahedra, edges with eight PuPu6Zr6 cuboctahedra, edges with sixteen ZrPu6Zr6 cuboctahedra, faces with sixteen equivalent ZrPu6Zr10 cuboctahedra, and faces with eighteen PuPu6Zr6 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.28–6.55 Å.

36 MATERIALS SCIENCE↗
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Materials Data on MgZr by Materials Project

ZrMg is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with twelve MgMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, edges with twelve equivalent ZrMg6Zr6 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with twelve equivalent ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with five equivalent ZrMg6Zr10 cuboctahedra, corners with twelve MgMg6Zr6 cuboctahedra, edges with ten ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with fifteen ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with five equivalent ZrMg6Zr10 cuboctahedra, corners with twelve MgMg6Zr6 cuboctahedra, edges with ten ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with fifteen ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six Mg and six equivalent Zr atoms to form ZrMg6Zr6 cuboctahedra that share corners with twelve ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, edges with twelve ZrMg6Zr6 cuboctahedra, faces with six equivalent ZrMg6Zr6 cuboctahedra, and faces with twelve MgMg6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.07 Å. In the second Zr site, Zr is bonded to six Mg and ten equivalent Zr atoms to form ZrMg6Zr10 cuboctahedra that share corners with ten MgMg6Zr6 cuboctahedra, corners with twelve ZrMg6Zr6 cuboctahedra, edges with eight MgMg6Zr6 cuboctahedra, edges with sixteen ZrMg6Zr6 cuboctahedra, faces with sixteen equivalent ZrMg6Zr10 cuboctahedra, and faces with eighteen MgMg6Zr6 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.07–6.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3AlCo8 by Materials Project

Zr3Co8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m 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 twelve Co atoms. There are nine shorter (2.85 Å) and three longer (2.89 Å) Zr–Co bond lengths. In the second Zr site, Zr is bonded in a 9-coordinate geometry to twelve Co and one Al atom. There are a spread of Zr–Co bond distances ranging from 2.79–3.00 Å. The Zr–Al bond length is 2.87 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to twelve Co and three equivalent Al atoms. There are a spread of Zr–Co bond distances ranging from 2.74–2.89 Å. All Zr–Al bond lengths are 2.93 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Zr, six Co, and two equivalent Al atoms to form a mixture of edge, face, and corner-sharing CoZr4Al2Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.46 Å. Both Co–Al bond lengths are 2.85 Å. In the second Co site, Co is bonded to five Zr, six Co, and one Al atom to form a mixture of edge, face, and corner-sharing CoZr5AlCo6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.46 Å. The Co–Al bond length is 2.79 Å. In the third Co site, Co is bonded to three equivalent Zr, six Co, and three equivalent Al atoms to form CoZr3Al3Co6 cuboctahedra that share corners with eighteen CoZr4Al2Co6 cuboctahedra, edges with six equivalent CoZr3Al3Co6 cuboctahedra, and faces with eighteen CoZr4Al2Co6 cuboctahedra. All Co–Al bond lengths are 2.84 Å. In the fourth Co site, Co is bonded to six Zr and six Co atoms to form CoZr6Co6 cuboctahedra that share corners with eighteen CoZr3Al3Co6 cuboctahedra, edges with six equivalent CoZr6Co6 cuboctahedra, and faces with eighteen CoZr4Al2Co6 cuboctahedra. Al is bonded in a 7-coordinate geometry to four Zr and twelve Co atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr3Te by Materials Project

Zr3Te crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to seven Zr and two equivalent Te atoms. There are a spread of Zr–Zr bond distances ranging from 2.83–3.25 Å. Both Zr–Te bond lengths are 3.13 Å. In the second Zr site, Zr is bonded in a distorted trigonal planar geometry to six equivalent Zr and three equivalent Te atoms. All Zr–Te bond lengths are 3.29 Å. In the third Zr site, Zr is bonded to six equivalent Zr and six equivalent Te atoms to form edge-sharing ZrZr6Te6 cuboctahedra. All Zr–Te bond lengths are 3.53 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Te site, Te is bonded in a hexagonal planar geometry to six equivalent Zr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr3NbAl12 by Materials Project

Zr3NbAl12 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent AlZr4Al8 cuboctahedra, corners with eight ZrAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al8 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.82–3.02 Å. In the second Zr site, Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent AlNb4Al8 cuboctahedra, corners with eight ZrAl12 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with nine AlZr4Al8 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.82–3.00 Å. In the third Zr site, Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with four equivalent NbAl12 cuboctahedra, corners with four equivalent AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr2Nb2Al8 cuboctahedra, a faceface with one NbAl12 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with thirteen AlZr2Nb2Al8 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.82–3.03 Å. Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with four equivalent NbAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, a faceface with one ZrAl12 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with twelve AlZr2Nb2Al8 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.81–2.96 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded to four Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with twelve AlZr2Nb2Al8 cuboctahedra, edges with eight ZrAl12 cuboctahedra, edges with twelve AlZr4Al8 cuboctahedra, faces with four ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.82–2.95 Å. In the second Al site, Al is bonded to two equivalent Zr, two equivalent Nb, and eight Al atoms to form distorted AlZr2Nb2Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with two equivalent NbAl12 cuboctahedra, and faces with fourteen AlZr2Nb2Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.82–2.96 Å. In the third Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four equivalent Zr and eight Al atoms. All Al–Al bond lengths are 2.99 Å. In the fourth Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight AlZr4Al8 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with thirteen AlZr2Nb2Al8 cuboctahedra. All Al–Al bond lengths are 2.93 Å. In the fifth Al site, Al is bonded to four equivalent Nb and eight Al atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight AlNb4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr2Nb2Al8 cuboctahedra, a faceface with one ZrAl12 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with thirteen AlZr2Nb2Al8 cuboctahedra. All Al–Al bond lengths are 2.87 Å. In the sixth Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with four equivalent AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.94 Å. In the seventh Al site, Al is bonded to two equivalent Zr, two equivalent Nb, and eight Al atoms to form AlZr2Nb2Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with twelve AlZr4Al8 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with two equivalent NbAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the eighth Al site, Al is bonded to four Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve AlZr2Nb2Al8 cuboctahedra, edges with eight ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3GeMo8 by Materials Project

Zr3Mo8Ge is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m 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 twelve Mo atoms. There are a spread of Zr–Mo bond distances ranging from 3.14–3.16 Å. In the second Zr site, Zr is bonded in a 9-coordinate geometry to twelve Mo and one Ge atom. There are a spread of Zr–Mo bond distances ranging from 3.13–3.20 Å. The Zr–Ge bond length is 3.22 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo and three equivalent Ge atoms. There are a spread of Zr–Mo bond distances ranging from 3.07–3.14 Å. All Zr–Ge bond lengths are 3.26 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to four Zr, six Mo, and two equivalent Ge atoms to form a mixture of corner, edge, and face-sharing MoZr4Ge2Mo6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.66–2.70 Å. Both Mo–Ge bond lengths are 3.12 Å. In the second Mo site, Mo is bonded to five Zr, six Mo, and one Ge atom to form a mixture of corner, edge, and face-sharing MoZr5GeMo6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.63–2.69 Å. The Mo–Ge bond length is 3.09 Å. In the third Mo site, Mo is bonded to three equivalent Zr, six Mo, and three equivalent Ge atoms to form MoZr3Ge3Mo6 cuboctahedra that share corners with eighteen MoZr4Ge2Mo6 cuboctahedra, edges with six equivalent MoZr3Ge3Mo6 cuboctahedra, and faces with eighteen MoZr4Ge2Mo6 cuboctahedra. All Mo–Ge bond lengths are 3.14 Å. In the fourth Mo site, Mo is bonded to six Zr and six Mo atoms to form MoZr6Mo6 cuboctahedra that share corners with eighteen MoZr3Ge3Mo6 cuboctahedra, edges with six equivalent MoZr6Mo6 cuboctahedra, and faces with eighteen MoZr4Ge2Mo6 cuboctahedra. Ge is bonded in a 4-coordinate geometry to four Zr and twelve Mo atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr10Al6O by Materials Project

Zr10Al6O crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted single-bond geometry to five equivalent Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.87–3.12 Å. The Zr–O bond length is 2.37 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.79 Å. All Zr–Al bond lengths are 2.90 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six equivalent Al atoms. All Zr–Al bond lengths are 2.88 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms. O is bonded in an octahedral geometry to six equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Te6 by Materials Project

Zr5Te6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ 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 45–51°. There are a spread of Zr–Te bond distances ranging from 2.90–3.04 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded to six Te2- atoms to form a mixture of distorted face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Zr–Te bond distances ranging from 2.85–3.06 Å. In the third Zr+2.40+ site, Zr+2.40+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are three shorter (2.93 Å) and three longer (2.98 Å) Zr–Te bond lengths. In the fourth Zr+2.40+ site, Zr+2.40+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge and corner-sharing ZrTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Zr–Te bond lengths are 3.01 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted pentagonal planar geometry to five Zr+2.40+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Zr+2.40+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Zr+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGe2Rh by Materials Project

ZrRhGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Rh and eight Ge atoms. There are a spread of Zr–Rh bond distances ranging from 3.11–3.25 Å. There are a spread of Zr–Ge bond distances ranging from 2.77–3.06 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to six Rh and seven Ge atoms. There are a spread of Zr–Rh bond distances ranging from 3.11–3.29 Å. There are a spread of Zr–Ge bond distances ranging from 2.82–3.01 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to five Zr and six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.50–2.64 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four Zr and six Ge atoms. There are two shorter (2.55 Å) and four longer (2.61 Å) Rh–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three Zr, three Rh, and one Ge atom. The Ge–Ge bond length is 2.46 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Zr, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Zr, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Zr and four Rh atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(Mn2Si3)2 by Materials Project

Zr3Mn4Si6 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are three inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to seven Si+2.67- atoms to form a mixture of face, edge, and corner-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.72–2.86 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to seven Si+2.67- atoms to form a mixture of face, edge, and corner-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.75–2.87 Å. In the third Zr+2.67+ site, Zr+2.67+ is bonded to seven Si+2.67- atoms to form a mixture of face, edge, and corner-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.62–2.85 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven Si+2.67- atoms. There are a spread of Mn–Si bond distances ranging from 2.40–2.93 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.67- atoms. There are a spread of Mn–Si bond distances ranging from 2.41–2.51 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.67- atoms. There are a spread of Mn–Si bond distances ranging from 2.42–2.47 Å. There are six inequivalent Si+2.67- sites. In the first Si+2.67- site, Si+2.67- is bonded in a 6-coordinate geometry to one Zr+2.67+, four equivalent Mn2+, and one Si+2.67- atom. The Si–Si bond length is 2.37 Å. In the second Si+2.67- site, Si+2.67- is bonded in a 10-coordinate geometry to six Zr+2.67+, two equivalent Mn2+, and two equivalent Si+2.67- atoms. Both Si–Si bond lengths are 2.55 Å. In the third Si+2.67- site, Si+2.67- is bonded in a 9-coordinate geometry to five Zr+2.67+ and four Mn2+ atoms. In the fourth Si+2.67- site, Si+2.67- is bonded in a 9-coordinate geometry to four Zr+2.67+ and five Mn2+ atoms. In the fifth Si+2.67- site, Si+2.67- is bonded in a 5-coordinate geometry to one Zr+2.67+ and six Mn2+ atoms. In the sixth Si+2.67- site, Si+2.67- is bonded in a 12-coordinate geometry to four Zr+2.67+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCr2 by Materials Project

ZrCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Cr atoms. There are one shorter (3.09 Å) and three longer (3.10 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.96–2.98 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Cr atoms. The Zr–Zr bond length is 3.10 Å. There are a spread of Zr–Cr bond distances ranging from 2.95–2.98 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr and six Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra. There are two shorter (2.51 Å) and four longer (2.54 Å) Cr–Cr bond lengths. In the second Cr site, Cr is bonded to six Zr and six Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.52–2.55 Å. In the third Cr site, Cr is bonded to six Zr and six Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr5O12 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSe by Materials Project

ZrSe crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a square co-planar geometry to four Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.68–2.75 Å. In the second Zr2+ site, Zr2+ is bonded to five Se2- atoms to form distorted corner-sharing ZrSe5 trigonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.74–2.88 Å. In the third Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.70–3.12 Å. In the fourth Zr2+ site, Zr2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.66–2.76 Å. In the fifth Zr2+ site, Zr2+ is bonded in a square co-planar geometry to four Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.62–2.74 Å. In the sixth Zr2+ site, Zr2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.61–2.64 Å. In the seventh Zr2+ site, Zr2+ is bonded in a distorted square co-planar geometry to four Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.62–2.75 Å. In the eighth Zr2+ site, Zr2+ is bonded to six Se2- atoms to form corner-sharing ZrSe6 octahedra. The corner-sharing octahedra tilt angles range from 14–31°. There are a spread of Zr–Se bond distances ranging from 2.62–2.85 Å. In the ninth Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.73–3.05 Å. In the tenth Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.76–3.21 Å. In the eleventh Zr2+ site, Zr2+ is bonded to six Se2- atoms to form distorted ZrSe6 pentagonal pyramids that share corners with four equivalent ZrSe6 pentagonal pyramids, edges with two equivalent ZrSe6 octahedra, and edges with six ZrSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.72–3.07 Å. In the twelfth Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.65–3.05 Å. In the thirteenth Zr2+ site, Zr2+ is bonded to six Se2- atoms to form distorted ZrSe6 octahedra that share corners with four equivalent ZrSe6 octahedra, edges with two equivalent ZrSe6 pentagonal pyramids, and edges with six ZrSe5 square pyramids. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Zr–Se bond distances ranging from 2.66–2.82 Å. In the fourteenth Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.73–3.05 Å. In the fifteenth Zr2+ site, Zr2+ is bonded to five Se2- atoms to form ZrSe5 square pyramids that share corners with four equivalent ZrSe5 square pyramids, edges with four equivalent ZrSe6 octahedra, edges with two equivalent ZrSe6 pentagonal pyramids, and edges with two equivalent ZrSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.86 Å. In the sixteenth Zr2+ site, Zr2+ is bonded to five Se2- atoms to form ZrSe5 square pyramids that share corners with four equivalent ZrSe5 square pyramids, edges with two equivalent ZrSe6 octahedra, edges with four equivalent ZrSe6 pentagonal pyramids, and edges with two equivalent ZrSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.78 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Zr2+ atoms. In the second Se2- site, Se2- is bonded in a square co-planar geometry to four Zr2+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Zr2+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Zr2+ atoms. In the fifth Se2- site, Se2- is bonded to six Zr2+ atoms to form distorted corner-sharing SeZr6 pentagonal pyramids. In the sixth Se2- site, Se2- is bonded in a distorted square co-planar geometry to four Zr2+ atoms. In the seventh Se2- site, Se2- is bonded to six Zr2+ atoms to form distorted SeZr6 pentagonal pyramids that share corners with five SeZr6 pentagonal pyramids and edges with four equivalent SeZr5 square pyramids. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Zr2+ atoms. In the ninth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Zr2+ atoms. In the tenth Se2- site, Se2- is bonded to six Zr2+ atoms to form distorted SeZr6 octahedra that share corners with four equivalent SeZr6 octahedra, edges with four equivalent SeZr6 octahedra, and edges with two equivalent SeZr5 square pyramids. The corner-sharing octahedra tilt angles range from 16–33°. In the eleventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Zr2+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Zr2+ atoms. In the thirteenth Se2- site, Se2- is bonded to five Zr2+ atoms to form distorted SeZr5 square pyramids that share corners with four equivalent SeZr5 square pyramids and edges with four equivalent SeZr6 pentagonal pyramids. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Zr2+ atoms. In the fifteenth Se2- site, Se2- is bonded to six Zr2+ atoms to form distorted SeZr6 octahedra that share corners with four equivalent SeZr6 octahedra, edges with four equivalent SeZr6 octahedra, and edges with two equivalent SeZr5 square pyramids. The corner-sharing octahedra tilt angles range from 25–27°. In the sixteenth Se2- site, Se2- is bonded to five Zr2+ atoms to form distorted SeZr5 square pyramids that share corners with four equivalent SeZr5 square pyramids and edges with four SeZr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Cr2F3 by Materials Project

Zr2Cr2F3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two F atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Zr–F bond lengths. In the second Zr site, Zr is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Zr–F bond distances ranging from 2.10–2.36 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to one Cr and three F atoms. The Zr–Cr bond length is 2.83 Å. There are one shorter (2.24 Å) and two longer (2.45 Å) Zr–F bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.06 Å) Cr–F bond lengths. In the second Cr site, Cr is bonded in a distorted single-bond geometry to one F atom. The Cr–F bond length is 2.14 Å. In the third Cr site, Cr is bonded in a distorted single-bond geometry to one Zr atom. There are four inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to three Zr atoms. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Zr and one Cr atom. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to two Zr and one Cr atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two Zr and one Cr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.12–2.51 Å. There are one shorter (2.13 Å) and one longer (2.49 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.26–2.42 Å. All Zr–O bond lengths are 2.13 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.11–2.57 Å. There are one shorter (2.13 Å) and one longer (2.54 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O3 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.08–2.43 Å. There are one shorter (2.33 Å) and two longer (2.52 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O3 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.10–2.47 Å. There are one shorter (2.28 Å) and two longer (2.51 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.08–2.54 Å. Both Zr–O bond lengths are 2.13 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.11–2.53 Å. Both Zr–O bond lengths are 2.15 Å. In the eighth Zr4+ site, Zr4+ is bonded to six N3- and one O2- atom to form distorted edge-sharing ZrN6O pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.13–2.49 Å. The Zr–O bond length is 2.32 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent OZr6 octahedra, corners with four NZr6 octahedra, corners with six NZr4 tetrahedra, an edgeedge with one OZr6 octahedra, edges with two equivalent NZr6 octahedra, and edges with three OZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–57°. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with six NZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, edges with three NZr6 octahedra, an edgeedge with one NZr4 tetrahedra, and edges with two equivalent OZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent OZr6 octahedra, corners with four NZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one OZr6 octahedra, edges with two equivalent NZr6 octahedra, an edgeedge with one NZr4 tetrahedra, and edges with two equivalent OZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with five NZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one NZr6 octahedra, edges with two equivalent OZr6 octahedra, an edgeedge with one OZr4 tetrahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. In the fifth N3- site, N3- is bonded to six Zr4+ atoms to form NZr6 octahedra that share corners with four OZr4 tetrahedra, corners with eight NZr4 tetrahedra, edges with two equivalent OZr6 octahedra, edges with four NZr6 octahedra, edges with two equivalent OZr4 tetrahedra, and edges with four NZr4 tetrahedra. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with five NZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one NZr6 octahedra, edges with two equivalent OZr6 octahedra, an edgeedge with one OZr4 tetrahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–56°. In the seventh N3- site, N3- is bonded to six Zr4+ atoms to form NZr6 octahedra that share corners with five OZr4 tetrahedra, corners with seven NZr4 tetrahedra, edges with six NZr6 octahedra, edges with two equivalent NZr4 tetrahedra, and edges with four OZr4 tetrahedra. In the eighth N3- site, N3- is bonded to six Zr4+ atoms to form NZr6 octahedra that share corners with three OZr4 tetrahedra, corners with nine NZr4 tetrahedra, edges with two equivalent OZr6 octahedra, edges with four NZr6 octahedra, edges with three NZr4 tetrahedra, and edges with three OZr4 tetrahedra. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with six NZr6 octahedra, corners with two equivalent NZr4 tetrahedra, corners with four OZr4 tetrahedra, edges with three NZr6 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–55°. In the second O2- site, O2- is bonded to six Zr4+ atoms to form OZr6 octahedra that share corners with six NZr4 tetrahedra, corners with six OZr4 tetrahedra, edges with two equivalent OZr6 octahedra, edges with four NZr6 octahedra, and edges with six NZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with three NZr6 octahedra, corners with three equivalent OZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, edges with three NZr6 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with three NZr6 octahedra, corners with three equivalent OZr6 octahedra, corners with two equivalent NZr4 tetrahedra, corners with four OZr4 tetrahedra, edges with three NZr6 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°.

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 eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zr–N bond distances ranging from 2.09–2.30 Å. There are one shorter (2.19 Å) and one longer (2.44 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 42–67°. There are a spread of Zr–N bond distances ranging from 2.11–2.39 Å. There are one shorter (2.11 Å) and one longer (2.32 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Zr–N bond distances ranging from 2.12–2.34 Å. There are one shorter (2.17 Å) and one longer (2.36 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Zr–N bond distances ranging from 2.06–2.27 Å. There are one shorter (2.21 Å) and one longer (2.48 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of Zr–N bond distances ranging from 2.09–2.29 Å. There are one shorter (2.18 Å) and one longer (2.40 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Zr–N bond distances ranging from 2.12–2.35 Å. There are one shorter (2.11 Å) and one longer (2.30 Å) Zr–O bond lengths. In the seventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 45–68°. There are a spread of Zr–N bond distances ranging from 2.07–2.29 Å. There are one shorter (2.20 Å) and one longer (2.42 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Zr–N bond distances ranging from 2.11–2.35 Å. There are one shorter (2.16 Å) and one longer (2.35 Å) Zr–O bond lengths. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 trigonal pyramids. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and three O2- atoms to form distorted ZrN4O3 pentagonal bipyramids that share corners with two equivalent ZrN6O pentagonal bipyramids and edges with four ZrN4O3 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.16–2.27 Å. There are one shorter (2.28 Å) and two longer (2.32 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are one shorter (2.26 Å) and two longer (2.29 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.25–2.65 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.23–2.35 Å. Both Zr–O bond lengths are 2.34 Å. In the fourth Zr4+ site, Zr4+ is bonded to five N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN5O2 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.19–2.28 Å. There are one shorter (2.28 Å) and one longer (2.33 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to six N3- and one O2- atom to form distorted ZrN6O pentagonal bipyramids that share corners with two equivalent ZrN4O3 pentagonal bipyramids and edges with four ZrN5O2 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.23–2.28 Å. The Zr–O bond length is 2.38 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.26–2.70 Å. Both Zr–O bond lengths are 2.31 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are two shorter (2.29 Å) and four longer (2.32 Å) Zr–N bond lengths. The Zr–O bond length is 2.31 Å. In the eighth Zr4+ site, Zr4+ is bonded to five N3- and two O2- atoms to form distorted ZrN5O2 pentagonal bipyramids that share corners with two equivalent ZrN5O2 pentagonal bipyramids and edges with four ZrN4O3 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.21–2.28 Å. There are one shorter (2.27 Å) and one longer (2.29 Å) Zr–O bond lengths. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the third N3- site, N3- is bonded to five Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr5 square pyramids. In the fourth N3- site, N3- is bonded to five Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr5 trigonal bipyramids. In the fifth N3- site, N3- is bonded to five Zr4+ atoms to form distorted NZr5 square pyramids that share corners with two equivalent NZr5 square pyramids, corners with two equivalent OZr5 square pyramids, corners with four NZr5 trigonal bipyramids, edges with three NZr5 square pyramids, and an edgeedge with one NZr5 trigonal bipyramid. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to five Zr4+ atoms. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the eighth N3- site, N3- is bonded to five Zr4+ atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent NZr5 square pyramids, an edgeedge with one NZr5 square pyramid, edges with two equivalent OZr5 square pyramids, and edges with two equivalent NZr5 trigonal bipyramids. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Zr4+ atoms to form distorted OZr5 square pyramids that share corners with two equivalent NZr5 square pyramids, edges with two equivalent OZr5 square pyramids, and edges with two equivalent NZr5 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to five Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Zr3TaO12 by Materials Project

Ca4Zr3TaO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.87 Å. There are three inequivalent Zr+3.67+ sites. In the first Zr+3.67+ site, Zr+3.67+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.12 Å) and four longer (2.13 Å) Zr–O bond lengths. In the second Zr+3.67+ site, Zr+3.67+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are two shorter (2.11 Å) and four longer (2.16 Å) Zr–O bond lengths. In the third Zr+3.67+ site, Zr+3.67+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Zr–O bond distances ranging from 2.11–2.16 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are four shorter (2.04 Å) and two longer (2.05 Å) Ta–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Zr+3.67+ atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr+3.67+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Zr+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Zr+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr+3.67+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded to two Ca2+, one Zr+3.67+, and one Ta5+ atom to form distorted corner-sharing OCa2ZrTa tetrahedra.

36 MATERIALS SCIENCE↗