Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Zr”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrCrFe by Materials Project

ZrCrFe is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Fe atoms. There are a spread of Zr–Zr bond distances ranging from 3.04–3.09 Å. There are a spread of Zr–Cr bond distances ranging from 2.94–2.96 Å. There are a spread of Zr–Fe bond distances ranging from 2.91–2.94 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Fe atoms. There are two shorter (3.06 Å) and one longer (3.14 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–2.95 Å. There are a spread of Zr–Fe bond distances ranging from 2.90–2.94 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Fe atoms. There are one shorter (3.04 Å) and two longer (3.06 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–2.95 Å. There are a spread of Zr–Fe bond distances ranging from 2.90–2.94 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Fe atoms. There are a spread of Zr–Cr bond distances ranging from 2.94–2.96 Å. There are a spread of Zr–Fe bond distances ranging from 2.91–2.94 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Fe atoms. The Zr–Zr bond length is 3.09 Å. There are a spread of Zr–Cr bond distances ranging from 2.94–2.96 Å. There are a spread of Zr–Fe bond distances ranging from 2.91–2.94 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Fe atoms. There are a spread of Zr–Cr bond distances ranging from 2.94–2.96 Å. There are a spread of Zr–Fe bond distances ranging from 2.91–2.94 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr and six Fe atoms to form CrZr6Fe6 cuboctahedra that share corners with four equivalent FeZr6Cr4Fe2 cuboctahedra, corners with fourteen CrZr6Fe6 cuboctahedra, edges with six CrZr6Fe6 cuboctahedra, faces with four equivalent CrZr6Cr4Fe2 cuboctahedra, and faces with fourteen FeZr6Cr4Fe2 cuboctahedra. There are a spread of Cr–Fe bond distances ranging from 2.46–2.50 Å. In the second Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Fe atoms to form CrZr6Cr4Fe2 cuboctahedra that share corners with eight CrZr6Fe6 cuboctahedra, corners with ten FeZr6Cr4Fe2 cuboctahedra, edges with two equivalent CrZr6Cr4Fe2 cuboctahedra, edges with four equivalent FeZr6Cr2Fe4 cuboctahedra, faces with eight FeZr6Cr4Fe2 cuboctahedra, and faces with ten CrZr6Fe6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.45–2.53 Å. Both Cr–Fe bond lengths are 2.55 Å. In the third Cr site, Cr is bonded to six Zr, four equivalent Cr, and two equivalent Fe atoms to form CrZr6Cr4Fe2 cuboctahedra that share corners with six CrZr6Fe6 cuboctahedra, corners with twelve FeZr6Cr4Fe2 cuboctahedra, edges with six CrZr6Fe6 cuboctahedra, faces with eight equivalent CrZr6Cr4Fe2 cuboctahedra, and faces with ten FeZr6Cr4Fe2 cuboctahedra. Both Cr–Fe bond lengths are 2.55 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr, four Cr, and two equivalent Fe atoms to form FeZr6Cr4Fe2 cuboctahedra that share corners with four equivalent FeZr6Cr2Fe4 cuboctahedra, corners with eight CrZr6Fe6 cuboctahedra, edges with six equivalent FeZr6Cr4Fe2 cuboctahedra, faces with eight FeZr6Cr4Fe2 cuboctahedra, and faces with twelve CrZr6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. In the second Fe site, Fe is bonded to six Zr, two equivalent Cr, and four Fe atoms to form FeZr6Cr2Fe4 cuboctahedra that share corners with eight FeZr6Cr4Fe2 cuboctahedra, corners with ten CrZr6Cr4Fe2 cuboctahedra, edges with two equivalent FeZr6Cr2Fe4 cuboctahedra, edges with four equivalent CrZr6Cr4Fe2 cuboctahedra, faces with eight CrZr6Fe6 cuboctahedra, and faces with ten FeZr6Cr4Fe2 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.51 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr24P8H by Materials Project

Zr24P8H crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two P atoms. There are one shorter (2.74 Å) and one longer (2.78 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two P atoms. There are one shorter (2.74 Å) and one longer (2.79 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a 1-coordinate geometry to two P and one H atom. There are one shorter (2.72 Å) and one longer (2.79 Å) Zr–P bond lengths. The Zr–H bond length is 2.05 Å. In the fourth Zr site, Zr is bonded in a distorted single-bond geometry to two P and one H atom. There are one shorter (2.74 Å) and one longer (2.77 Å) Zr–P bond lengths. The Zr–H bond length is 2.05 Å. In the fifth Zr site, Zr is bonded in a distorted see-saw-like geometry to four P atoms. There are a spread of Zr–P bond distances ranging from 2.76–2.85 Å. In the sixth Zr site, Zr is bonded in a distorted see-saw-like geometry to four P atoms. There are a spread of Zr–P bond distances ranging from 2.76–2.85 Å. In the seventh Zr site, Zr is bonded in a distorted see-saw-like geometry to four P atoms. There are a spread of Zr–P bond distances ranging from 2.76–2.85 Å. In the eighth Zr site, Zr is bonded in a distorted see-saw-like geometry to four P atoms. There are a spread of Zr–P bond distances ranging from 2.76–2.85 Å. In the ninth Zr site, Zr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Zr–P bond distances ranging from 2.70–2.88 Å. In the tenth Zr site, Zr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Zr–P bond distances ranging from 2.69–2.88 Å. In the eleventh Zr site, Zr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Zr–P bond distances ranging from 2.70–2.86 Å. In the twelfth Zr site, Zr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Zr–P bond distances ranging from 2.70–2.86 Å. 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 in a 9-coordinate geometry to nine Zr atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. H is bonded in a tetrahedral geometry to four Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na20Zr11Si10(PO9)8 by Materials Project

Na20Zr11Si10(PO9)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with three SiO4 tetrahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.25–2.46 Å. In the second 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 2.18–2.91 Å. In the third Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.19–2.74 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.19–2.82 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.85 Å. In the sixth Na site, Na is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.33 Å. In the seventh 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 2.47–2.95 Å. In the eighth Na site, Na is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.72 Å. In the ninth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.79 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.86 Å. In the eleventh 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 2.17–2.76 Å. In the twelfth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.89 Å. In the thirteenth 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 2.29–2.53 Å. In the fourteenth Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.66 Å. In the fifteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.83 Å. In the sixteenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.88 Å. In the seventeenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.94 Å. In the eighteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.99 Å. In the nineteenth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.80 Å. In the twentieth 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 2.42–2.70 Å. There are eleven inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with two PO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.19 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.21 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.24 Å. In the fourth Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.93–2.33 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.23 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.18 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.22 Å. In the eighth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.26 Å. In the ninth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.24 Å. In the tenth Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.35 Å. In the eleventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.27 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Si–O bond distances ranging from 1.59–1.71 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–41°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–43°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–41°. There are a spread of Si–O bond distances ranging from 1.57–1.71 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–44°. 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 four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–36°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–37°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si 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 distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to three Na and one Si atom. In the eighth O site, O is bonded to four Na and one Si atom to form distorted edge-sharing ONa4Si trigonal bipyramids. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the tenth O site, O is bonded in a distorted see-saw-like geometry to three Na and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Ni2H9 by Materials Project

Zr4Ni2H9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.06–2.19 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Zr–H bond distances ranging from 2.08–2.17 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.03–2.16 Å. In the fourth Zr site, Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.07–2.22 Å. In the fifth Zr site, Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.04–2.17 Å. In the sixth Zr site, Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.07–2.21 Å. In the seventh Zr site, Zr is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Zr–H bond distances ranging from 2.08–2.17 Å. In the eighth Zr site, Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.05–2.20 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted T-shaped geometry to three H atoms. There is one shorter (1.63 Å) and two longer (1.64 Å) Ni–H bond length. In the second Ni site, Ni is bonded in an L-shaped geometry to two H atoms. There is one shorter (1.61 Å) and one longer (1.64 Å) Ni–H bond length. In the third Ni site, Ni is bonded in a distorted T-shaped geometry to three H atoms. There is one shorter (1.63 Å) and two longer (1.64 Å) Ni–H bond length. In the fourth Ni site, Ni is bonded in an L-shaped geometry to two H atoms. There is one shorter (1.61 Å) and one longer (1.64 Å) Ni–H bond length. There are eighteen inequivalent H sites. In the first H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra. In the second H site, H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the third H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra. In the fourth H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra. In the fifth H site, H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the sixth H site, H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the seventh H site, H is bonded to three Zr and one Ni atom to form HZr3Ni tetrahedra that share corners with thirteen HZr4 tetrahedra and edges with four HZr3Ni tetrahedra. In the eighth H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra. In the ninth H site, H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the tenth H site, H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the eleventh H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra. In the twelfth H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with fourteen HZr4 tetrahedra and edges with six HZr3Ni tetrahedra. In the thirteenth H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with fourteen HZr3Ni tetrahedra and edges with six HZr4 tetrahedra. In the fourteenth H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra. In the fifteenth H site, H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the sixteenth H site, H is bonded to three Zr and one Ni atom to form a mixture of distorted edge and corner-sharing HZr3Ni tetrahedra. In the seventeenth H site, H is bonded to three Zr and one Ni atom to form a mixture of distorted edge and corner-sharing HZr3Ni tetrahedra. In the eighteenth H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 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 in a 4-coordinate geometry to one Zr4+, three N3-, and one O2- atom. The Zr–Zr bond length is 2.30 Å. There are a spread of Zr–N bond distances ranging from 2.06–2.37 Å. The Zr–O bond length is 2.31 Å. In the second Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to two Zr4+, five N3-, and three O2- atoms. There are one shorter (2.21 Å) and one longer (2.25 Å) Zr–Zr bond lengths. There are a spread of Zr–N bond distances ranging from 2.29–2.75 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.67 Å. In the third Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to four N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 2.12–2.54 Å. The Zr–O bond length is 1.60 Å. In the fourth Zr4+ site, Zr4+ is bonded in a hexagonal planar geometry to four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.93–2.19 Å. There are one shorter (1.97 Å) and one longer (2.07 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.73–2.15 Å. The Zr–O bond length is 2.41 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Zr–N bond distances ranging from 2.04–2.37 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to four N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.80–2.34 Å. The Zr–O bond length is 1.72 Å. In the eighth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to three Zr4+, four N3-, and three O2- atoms. The Zr–Zr bond length is 2.28 Å. There are a spread of Zr–N bond distances ranging from 2.39–2.59 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.47 Å. In the ninth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to one Zr4+, three N3-, and three O2- atoms. There are a spread of Zr–N bond distances ranging from 1.78–2.56 Å. There are a spread of Zr–O bond distances ranging from 1.99–2.19 Å. In the tenth Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to one Zr4+, four N3-, and one O2- atom. The Zr–Zr bond length is 2.18 Å. There are a spread of Zr–N bond distances ranging from 1.96–2.61 Å. The Zr–O bond length is 1.87 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.49–1.89 Å. The Zr–O bond length is 2.10 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to three Zr4+, five N3-, and two O2- atoms. The Zr–Zr bond length is 2.37 Å. There are a spread of Zr–N bond distances ranging from 2.19–2.61 Å. There are one shorter (2.47 Å) and one longer (2.54 Å) Zr–O bond lengths. In the thirteenth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.93–2.40 Å. There are one shorter (2.26 Å) and one longer (2.32 Å) Zr–O bond lengths. In the fourteenth Zr4+ site, Zr4+ is bonded in a distorted single-bond geometry to three N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.50–2.25 Å. There are one shorter (2.52 Å) and one longer (2.53 Å) Zr–O bond lengths. In the fifteenth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.12 Å) and one longer (2.33 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.05–2.31 Å. In the sixteenth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to one Zr4+, two N3-, and two O2- atoms. There are one shorter (1.85 Å) and one longer (2.15 Å) Zr–N bond lengths. There are one shorter (2.27 Å) and one longer (2.57 Å) Zr–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 8-coordinate geometry to four Zr4+ and four O2- atoms. There are a spread of N–O bond distances ranging from 2.00–2.69 Å. In the second N3- site, N3- is bonded in a 6-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.34 Å. In the third N3- site, N3- is bonded in a 7-coordinate geometry to four Zr4+ and three O2- atoms. There are a spread of N–O bond distances ranging from 2.34–2.43 Å. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+ atoms. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and three N3- atoms. There are a spread of N–N bond distances ranging from 2.33–2.47 Å. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.20 Å. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.21 Å. In the ninth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the tenth N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+, one N3-, and one O2- atom. The N–O bond length is 2.46 Å. In the eleventh N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 1.99 Å. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.40 Å. In the thirteenth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.80 Å. In the fourteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+, one N3-, and one O2- atom. The N–O bond length is 2.24 Å. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+, two N3-, and one O2- atom. The N–N bond length is 2.02 Å. The N–O bond length is 2.05 Å. In the sixteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and one N3- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+ and three N3- atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Zr4+ and two N3- atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ and one N3- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ and two N3- atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ and one N3- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Zr4+ and four N3- atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+ and three N3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCrCo by Materials Project

ZrCrCo is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. There are one shorter (2.99 Å) and three longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–2.99 Å. There are a spread of Zr–Co bond distances ranging from 2.81–2.94 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Cr, and five Co atoms. There are two shorter (3.05 Å) and one longer (3.15 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.90–2.98 Å. There are a spread of Zr–Co bond distances ranging from 2.82–2.93 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. The Zr–Zr bond length is 3.05 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–2.99 Å. There are a spread of Zr–Co bond distances ranging from 2.81–2.94 Å. In the fourth Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Cr, and five Co atoms. There are a spread of Zr–Zr bond distances ranging from 2.99–3.15 Å. There are a spread of Zr–Cr bond distances ranging from 2.90–2.98 Å. There are a spread of Zr–Co bond distances ranging from 2.82–2.93 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. Both Zr–Zr bond lengths are 3.05 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–2.99 Å. There are a spread of Zr–Co bond distances ranging from 2.81–2.94 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr and six Co atoms to form distorted CrZr6Co6 cuboctahedra that share corners with four equivalent CoZr6Cr4Co2 cuboctahedra, corners with fourteen CrZr6Co6 cuboctahedra, edges with six CrZr6Co6 cuboctahedra, faces with four equivalent CrZr6Cr4Co2 cuboctahedra, and faces with fourteen CoZr6Cr4Co2 cuboctahedra. There are a spread of Cr–Co bond distances ranging from 2.39–2.45 Å. In the second Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Co atoms to form CrZr6Cr4Co2 cuboctahedra that share corners with eight CrZr6Co6 cuboctahedra, corners with ten CoZr6Cr4Co2 cuboctahedra, edges with two equivalent CrZr6Cr4Co2 cuboctahedra, edges with four equivalent CoZr6Cr2Co4 cuboctahedra, faces with eight CoZr6Cr4Co2 cuboctahedra, and faces with ten CrZr6Co6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.39–2.52 Å. Both Cr–Co bond lengths are 2.57 Å. In the third Cr site, Cr is bonded to six Zr, four equivalent Cr, and two equivalent Co atoms to form CrZr6Cr4Co2 cuboctahedra that share corners with six CrZr6Co6 cuboctahedra, corners with twelve CoZr6Cr4Co2 cuboctahedra, edges with six CrZr6Co6 cuboctahedra, faces with eight equivalent CrZr6Cr4Co2 cuboctahedra, and faces with ten CoZr6Cr4Co2 cuboctahedra. Both Cr–Co bond lengths are 2.59 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Zr, four Cr, and two equivalent Co atoms to form distorted CoZr6Cr4Co2 cuboctahedra that share corners with four equivalent CoZr6Cr2Co4 cuboctahedra, corners with eight CrZr6Co6 cuboctahedra, edges with six equivalent CoZr6Cr4Co2 cuboctahedra, faces with eight CoZr6Cr4Co2 cuboctahedra, and faces with twelve CrZr6Co6 cuboctahedra. Both Co–Co bond lengths are 2.52 Å. In the second Co site, Co is bonded to six Zr, two equivalent Cr, and four Co atoms to form distorted CoZr6Cr2Co4 cuboctahedra that share corners with eight CoZr6Cr4Co2 cuboctahedra, corners with ten CrZr6Cr4Co2 cuboctahedra, edges with two equivalent CoZr6Cr2Co4 cuboctahedra, edges with four equivalent CrZr6Cr4Co2 cuboctahedra, faces with eight CrZr6Co6 cuboctahedra, and faces with ten CoZr6Cr4Co2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.53 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMnFe by Materials Project

ZrMnFe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Fe atoms. There are a spread of Zr–Zr bond distances ranging from 2.98–3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. There are a spread of Zr–Fe bond distances ranging from 2.89–2.91 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Fe atoms. There are one shorter (3.04 Å) and one longer (3.06 Å) Zr–Zr bond lengths. There are four shorter (2.91 Å) and three longer (2.93 Å) Zr–Mn bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.88–2.90 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Fe atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Zr–Zr bond lengths. There are four shorter (2.91 Å) and three longer (2.93 Å) Zr–Mn bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.88–2.90 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Fe atoms. The Zr–Zr bond length is 2.98 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. There are a spread of Zr–Fe bond distances ranging from 2.89–2.91 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Fe atoms. Both Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. There are a spread of Zr–Fe bond distances ranging from 2.89–2.91 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr, four Mn, and two equivalent Fe atoms to form distorted MnZr6Mn4Fe2 cuboctahedra that share corners with eight MnZr6Mn4Fe2 cuboctahedra, corners with ten FeZr6Mn2Fe4 cuboctahedra, edges with two equivalent MnZr6Mn4Fe2 cuboctahedra, edges with four equivalent FeZr6Mn2Fe4 cuboctahedra, faces with eight FeZr6Mn2Fe4 cuboctahedra, and faces with ten MnZr6Mn4Fe2 cuboctahedra. There are one shorter (2.44 Å) and three longer (2.51 Å) Mn–Mn bond lengths. There are one shorter (2.47 Å) and one longer (2.51 Å) Mn–Fe bond lengths. In the second Mn site, Mn is bonded to six Zr, two equivalent Mn, and four Fe atoms to form distorted MnZr6Mn2Fe4 cuboctahedra that share corners with four equivalent MnZr6Mn4Fe2 cuboctahedra, corners with eight FeZr6Mn2Fe4 cuboctahedra, edges with six equivalent MnZr6Mn2Fe4 cuboctahedra, faces with eight MnZr6Mn4Fe2 cuboctahedra, and faces with twelve FeZr6Mn2Fe4 cuboctahedra. There are three shorter (2.46 Å) and one longer (2.52 Å) Mn–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr, two equivalent Mn, and four equivalent Fe atoms to form distorted FeZr6Mn2Fe4 cuboctahedra that share corners with six FeZr6Mn2Fe4 cuboctahedra, corners with twelve MnZr6Mn4Fe2 cuboctahedra, edges with six FeZr6Mn2Fe4 cuboctahedra, faces with eight equivalent FeZr6Mn2Fe4 cuboctahedra, and faces with ten MnZr6Mn4Fe2 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.54 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six Zr, two equivalent Mn, and four Fe atoms to form distorted FeZr6Mn2Fe4 cuboctahedra that share corners with eight FeZr6Mn2Fe4 cuboctahedra, corners with ten MnZr6Mn4Fe2 cuboctahedra, edges with two equivalent FeZr6Mn2Fe4 cuboctahedra, edges with four equivalent MnZr6Mn4Fe2 cuboctahedra, faces with eight MnZr6Mn4Fe2 cuboctahedra, and faces with ten FeZr6Mn2Fe4 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.52 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six Zr and six Mn atoms to form FeZr6Mn6 cuboctahedra that share corners with four equivalent MnZr6Mn2Fe4 cuboctahedra, corners with fourteen FeZr6Mn2Fe4 cuboctahedra, edges with six FeZr6Mn2Fe4 cuboctahedra, faces with four equivalent FeZr6Mn2Fe4 cuboctahedra, and faces with fourteen MnZr6Mn4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 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 in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.05–2.41 Å. There are one shorter (2.12 Å) and one longer (2.19 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.03–2.34 Å. There are a spread of Zr–O bond distances ranging from 2.12–2.31 Å. In the third Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to four N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.67–2.12 Å. The Zr–O bond length is 2.49 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to three Zr4+, five N3-, and two O2- atoms. There are a spread of Zr–Zr bond distances ranging from 2.16–2.38 Å. There are a spread of Zr–N bond distances ranging from 2.29–2.59 Å. There are one shorter (2.17 Å) and one longer (2.50 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded in a distorted single-bond geometry to two N3- and two O2- atoms. There are one shorter (2.04 Å) and one longer (2.45 Å) Zr–N bond lengths. There is one shorter (1.47 Å) and one longer (2.34 Å) Zr–O bond length. In the sixth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to two Zr4+, four N3-, and two O2- atoms. The Zr–Zr bond length is 2.35 Å. There are a spread of Zr–N bond distances ranging from 2.45–2.76 Å. There are one shorter (2.21 Å) and one longer (2.25 Å) Zr–O bond lengths. In the seventh Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, three N3-, and one O2- atom. The Zr–Zr bond length is 2.28 Å. There are a spread of Zr–N bond distances ranging from 1.96–2.28 Å. The Zr–O bond length is 2.51 Å. In the eighth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.89–2.16 Å. The Zr–O bond length is 2.35 Å. In the ninth Zr4+ site, Zr4+ is bonded in a hexagonal planar geometry to four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.89–2.15 Å. There are one shorter (2.05 Å) and one longer (2.15 Å) Zr–O bond lengths. In the tenth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to one Zr4+, three N3-, and three O2- atoms. The Zr–Zr bond length is 2.22 Å. There are a spread of Zr–N bond distances ranging from 2.12–2.51 Å. There are a spread of Zr–O bond distances ranging from 1.73–2.10 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, two N3-, and two O2- atoms. There are one shorter (2.25 Å) and one longer (2.44 Å) Zr–N bond lengths. There are one shorter (2.03 Å) and one longer (2.24 Å) Zr–O bond lengths. In the twelfth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to one Zr4+, five N3-, and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.78–2.58 Å. The Zr–O bond length is 2.16 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to three N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.59–2.30 Å. The Zr–O bond length is 2.39 Å. In the fourteenth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to three N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.79–2.37 Å. There is one shorter (1.63 Å) and one longer (2.10 Å) Zr–O bond length. In the fifteenth Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to three Zr4+, four N3-, and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.23–2.56 Å. There are a spread of Zr–O bond distances ranging from 2.29–2.55 Å. In the sixteenth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.04–2.43 Å. There are one shorter (2.04 Å) and one longer (2.43 Å) Zr–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and three N3- atoms. There are a spread of N–N bond distances ranging from 2.31–2.48 Å. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+, one N3-, and one O2- atom. The N–N bond length is 2.41 Å. The N–O bond length is 1.97 Å. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+, one N3-, and one O2- atom. The N–O bond length is 2.37 Å. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.20 Å. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to two Zr4+, one N3-, and one O2- atom. The N–O bond length is 2.26 Å. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+, two N3-, and one O2- atom. The N–N bond length is 2.32 Å. The N–O bond length is 2.48 Å. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to three Zr4+, one N3-, and one O2- atom. The N–O bond length is 1.94 Å. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.19 Å. In the thirteenth N3- site, N3- is bonded in a 3-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.32 Å. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to four Zr4+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+, one N3-, and three O2- atoms. There are a spread of N–O bond distances ranging from 2.38–2.73 Å. In the sixteenth N3- site, N3- is bonded in a 5-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ and one N3- atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Zr4+ and one N3- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ and three N3- atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Zr4+ and two N3- atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ and one N3- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Zr4+ and one N3- atom. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+ and three N3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr10Al6O by Materials Project

Zr10Al6O crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Zr–Al bond distances ranging from 2.86–2.96 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Zr–Al bond distances ranging from 2.86–2.95 Å. In the third Zr site, Zr is bonded in a distorted single-bond geometry to five Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.86–3.25 Å. The Zr–O bond length is 2.39 Å. In the fourth Zr site, Zr is bonded in a distorted single-bond geometry to five Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.86–3.26 Å. The Zr–O bond length is 2.36 Å. In the fifth Zr site, Zr is bonded in a distorted single-bond geometry to five Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.87–3.17 Å. The Zr–O bond length is 2.36 Å. In the sixth Zr site, Zr is bonded in a distorted single-bond geometry to five Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.87–3.19 Å. The Zr–O bond length is 2.37 Å. In the seventh Zr site, Zr is bonded in a distorted single-bond geometry to five Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.86–3.30 Å. The Zr–O bond length is 2.35 Å. In the eighth Zr site, Zr is bonded in a distorted single-bond geometry to five Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.86–3.30 Å. The Zr–O bond length is 2.37 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to nine Zr and one Al atom. The Al–Al bond length is 2.87 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to nine Zr and one Al atom. In the third Al site, Al is bonded in a 10-coordinate geometry to nine Zr and one Al atom. The Al–Al bond length is 2.91 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to nine Zr atoms. In the fifth Al site, Al is bonded in a 9-coordinate geometry to nine Zr atoms. In the sixth Al site, Al is bonded in a 10-coordinate geometry to nine Zr and one Al atom. There are three inequivalent O sites. In the first O site, O is bonded in an octahedral geometry to six Zr atoms. In the second O site, O is bonded in an octahedral geometry to six Zr atoms. In the third O site, O is bonded in an octahedral geometry to six Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTaSi by Materials Project

ZrTaSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ta, and seven Si atoms. There are a spread of Zr–Zr bond distances ranging from 3.20–3.29 Å. There are a spread of Zr–Ta bond distances ranging from 3.16–3.20 Å. There are a spread of Zr–Si bond distances ranging from 3.08–3.17 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Ta, and five Si atoms. There are two shorter (3.29 Å) and one longer (3.49 Å) Zr–Zr bond lengths. There are a spread of Zr–Ta bond distances ranging from 3.08–3.24 Å. There are a spread of Zr–Si bond distances ranging from 3.03–3.17 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Ta, and five Si atoms. There are one shorter (3.23 Å) and two longer (3.29 Å) Zr–Zr bond lengths. There are a spread of Zr–Ta bond distances ranging from 3.08–3.24 Å. There are a spread of Zr–Si bond distances ranging from 3.03–3.17 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ta, and seven Si atoms. There are a spread of Zr–Ta bond distances ranging from 3.16–3.20 Å. There are a spread of Zr–Si bond distances ranging from 3.08–3.17 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ta, and seven Si atoms. The Zr–Zr bond length is 3.20 Å. There are a spread of Zr–Ta bond distances ranging from 3.16–3.20 Å. There are a spread of Zr–Si bond distances ranging from 3.08–3.17 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded to six Zr and six Si atoms to form distorted TaZr6Si6 cuboctahedra that share corners with four equivalent SiZr6Ta4Si2 cuboctahedra, corners with fourteen TaZr6Si6 cuboctahedra, edges with six TaZr6Si6 cuboctahedra, faces with four equivalent TaZr6Ta4Si2 cuboctahedra, and faces with six equivalent SiZr6Ta4Si2 cuboctahedra. There are a spread of Ta–Si bond distances ranging from 2.60–2.70 Å. In the second Ta site, Ta is bonded to six Zr, four Ta, and two equivalent Si atoms to form distorted TaZr6Ta4Si2 cuboctahedra that share corners with four equivalent SiZr6Ta4Si2 cuboctahedra, corners with eight TaZr6Si6 cuboctahedra, edges with two equivalent TaZr6Ta4Si2 cuboctahedra, faces with six equivalent SiZr6Ta4Si2 cuboctahedra, and faces with ten TaZr6Si6 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.61–2.79 Å. Both Ta–Si bond lengths are 2.71 Å. In the third Ta site, Ta is bonded to six Zr, four equivalent Ta, and two equivalent Si atoms to form distorted TaZr6Ta4Si2 cuboctahedra that share corners with four equivalent SiZr6Ta4Si2 cuboctahedra, corners with six TaZr6Si6 cuboctahedra, edges with six TaZr6Si6 cuboctahedra, faces with six equivalent SiZr6Ta4Si2 cuboctahedra, and faces with eight equivalent TaZr6Ta4Si2 cuboctahedra. Both Ta–Si bond lengths are 2.69 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to six Zr, four Ta, and two equivalent Si atoms to form distorted SiZr6Ta4Si2 cuboctahedra that share corners with eight TaZr6Si6 cuboctahedra, edges with six equivalent SiZr6Ta4Si2 cuboctahedra, faces with two equivalent SiZr6Ta4Si2 cuboctahedra, and faces with twelve TaZr6Si6 cuboctahedra. Both Si–Si bond lengths are 2.77 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to six Zr, two equivalent Ta, and four Si atoms. There are one shorter (2.58 Å) and one longer (2.87 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMnNi by Materials Project

ZrMnNi1.0 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Ni atoms. There are a spread of Zr–Zr bond distances ranging from 3.02–3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.88–2.96 Å. There are a spread of Zr–Ni bond distances ranging from 2.87–2.92 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 2.86–3.02 Å. There are a spread of Zr–Ni bond distances ranging from 2.87–2.95 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Ni atoms. There are two shorter (3.02 Å) and one longer (3.04 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.86–3.02 Å. There are a spread of Zr–Ni bond distances ranging from 2.87–2.95 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Ni atoms. There are a spread of Zr–Mn bond distances ranging from 2.88–2.96 Å. There are a spread of Zr–Ni bond distances ranging from 2.87–2.92 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mn, and five Ni atoms. The Zr–Zr bond length is 3.03 Å. There are a spread of Zr–Mn bond distances ranging from 2.88–2.96 Å. There are a spread of Zr–Ni bond distances ranging from 2.87–2.92 Å. There are two 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 four equivalent MnZr6Mn4Ni2 cuboctahedra, corners with eight NiZr6Mn6 cuboctahedra, edges with six equivalent MnZr6Mn2Ni4 cuboctahedra, faces with eight MnZr6Mn2Ni4 cuboctahedra, and faces with twelve NiZr6Mn6 cuboctahedra. Both Mn–Mn bond lengths are 2.42 Å. There are a spread of Mn–Ni bond distances ranging from 2.49–2.51 Å. In the second Mn site, Mn is bonded to six Zr, four Mn, and two equivalent Ni atoms to form distorted MnZr6Mn4Ni2 cuboctahedra that share corners with eight MnZr6Mn2Ni4 cuboctahedra, corners with ten NiZr6Mn2Ni4 cuboctahedra, edges with two equivalent MnZr6Mn4Ni2 cuboctahedra, edges with four equivalent NiZr6Mn2Ni4 cuboctahedra, faces with eight NiZr6Mn6 cuboctahedra, and faces with ten MnZr6Mn2Ni4 cuboctahedra. There are one shorter (2.41 Å) and one longer (2.46 Å) Mn–Mn bond lengths. There are one shorter (2.48 Å) and one longer (2.52 Å) Mn–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Zr and six Mn atoms to form NiZr6Mn6 cuboctahedra that share corners with four equivalent MnZr6Mn2Ni4 cuboctahedra, corners with fourteen NiZr6Mn6 cuboctahedra, edges with six NiZr6Mn6 cuboctahedra, faces with four equivalent NiZr6Mn2Ni4 cuboctahedra, and faces with fourteen MnZr6Mn2Ni4 cuboctahedra. In the second Ni site, Ni is bonded to six Zr, two equivalent Mn, and four Ni atoms to form distorted NiZr6Mn2Ni4 cuboctahedra that share corners with eight NiZr6Mn6 cuboctahedra, corners with ten MnZr6Mn2Ni4 cuboctahedra, edges with two equivalent NiZr6Mn2Ni4 cuboctahedra, edges with four equivalent MnZr6Mn4Ni2 cuboctahedra, faces with eight MnZr6Mn2Ni4 cuboctahedra, and faces with ten NiZr6Mn6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.52 Å. In the third Ni site, Ni is bonded to six Zr, two equivalent Mn, and four equivalent Ni atoms to form distorted NiZr6Mn2Ni4 cuboctahedra that share corners with six NiZr6Mn6 cuboctahedra, corners with twelve MnZr6Mn2Ni4 cuboctahedra, edges with six NiZr6Mn6 cuboctahedra, faces with eight equivalent NiZr6Mn2Ni4 cuboctahedra, and faces with ten MnZr6Mn2Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Li2Y3Zr3P6(CO17)2 by Materials Project

Na6Li2Y3Zr3P6(CO17)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.82 Å. In the second Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.83 Å. In the third Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.87 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.85 Å. In the fifth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.85 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.87 Å. In the seventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.88 Å. In the eighth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.85 Å. In the ninth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.89 Å. In the tenth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.84 Å. In the eleventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.87 Å. In the twelfth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.87 Å. There are four inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.45 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.42 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.46 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.52 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the fourth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.19–2.52 Å. In the fifth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the sixth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.19–2.52 Å. There are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the fourth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.32 Å. In the fifth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the sixth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are twelve inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the seventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eighth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the ninth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the tenth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the twelfth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are sixty-eight inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the fourteenth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the seventeenth O site, O is bonded in a distorted linear geometry to two Na, one Y, and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the thirty-sixth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirty-seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the thirty-eighth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the forty-fourth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-fifth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-sixth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-seventh O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the forty-eighth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-ninth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the fiftieth O site, O is bonded in a 5

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Zr8F47 by Materials Project

La6Zr8F47 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven F1- atoms to form distorted LaF7 pentagonal bipyramids that share corners with five ZrF6 octahedra and corners with two equivalent ZrF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 13–30°. There are a spread of La–F bond distances ranging from 2.30–2.47 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of La–F bond distances ranging from 2.36–2.53 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of La–F bond distances ranging from 2.41–2.50 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of La–F bond distances ranging from 2.38–2.47 Å. There are four inequivalent Zr+3.62+ sites. In the first Zr+3.62+ site, Zr+3.62+ is bonded to six F1- atoms to form distorted ZrF6 pentagonal pyramids that share corners with two equivalent LaF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.07 Å. In the second Zr+3.62+ site, Zr+3.62+ is bonded to six F1- atoms to form distorted ZrF6 octahedra that share a cornercorner with one ZrF6 octahedra and a cornercorner with one LaF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 19°. There are a spread of Zr–F bond distances ranging from 2.07–2.23 Å. In the third Zr+3.62+ site, Zr+3.62+ is bonded to six F1- atoms to form distorted ZrF6 octahedra that share corners with two equivalent LaF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.08 Å. In the fourth Zr+3.62+ site, Zr+3.62+ is bonded to six F1- atoms to form distorted ZrF6 octahedra that share corners with two equivalent LaF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.07 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr+3.62+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the eleventh F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the thirteenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the fourteenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the fifteenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the seventeenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the eighteenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the nineteenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the twenty-third F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Zr4(PO4)6 by Materials Project

Li3Zr4(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.25 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.53 Å. There are four inequivalent Zr+3.75+ sites. In the first Zr+3.75+ site, Zr+3.75+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.18 Å. In the second Zr+3.75+ site, Zr+3.75+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.20 Å. In the third Zr+3.75+ site, Zr+3.75+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.17 Å. In the fourth Zr+3.75+ site, Zr+3.75+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.20 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–42°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–41°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–44°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–45°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–42°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.75+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr+3.75+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.75+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.75+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr+3.75+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr+3.75+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr+3.75+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.75+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.75+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.75+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.75+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.75+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.75+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr+3.75+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.75+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr+3.75+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.75+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Zr+3.75+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one Zr+3.75+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr+3.75+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.75+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.75+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(Zr3Te4)4 by Materials Project

Rb(Zr3Te4)4 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.67–4.12 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.67–4.11 Å. There are eight 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 edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Zr–Te bond distances ranging from 2.90–3.06 Å. In the second Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, 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 2.90–3.04 Å. In the third Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Zr–Te bond distances ranging from 2.91–3.06 Å. In the fourth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Zr–Te bond distances ranging from 2.90–3.10 Å. In the fifth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. In the sixth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. In the seventh Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.91–3.00 Å. In the eighth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.91–3.00 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two Rb1+ and four Zr+2.58+ atoms. In the fifth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the sixth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the tenth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the eleventh Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the twelfth 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 K3Zr4Si12HO44 by Materials Project

(K3Zr4Si12HO41)2(O2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one trioxidane molecule and one K3Zr4Si12HO41 framework. In the K3Zr4Si12HO41 framework, there are three 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 2.77–2.96 Å. In the second K site, K is bonded in a 4-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.81–2.93 Å. In the third K site, K is bonded in a 7-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.77–2.88 Å. There are four inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.40 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 2.05–2.26 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 2.03–2.24 Å. In the fourth 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 2.04–2.31 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 34–54°. There are a spread of Si–O bond distances ranging from 1.62–1.66 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 40–53°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third 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 37–56°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si site, Si is bonded to five O atoms to form SiO5 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Si–O bond distances ranging from 1.64–2.46 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 37–43°. There are a spread of Si–O bond distances ranging from 1.62–1.67 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 32–45°. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO5 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Si–O bond distances ranging from 1.63–1.66 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 40–43°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the ninth 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 44–48°. There are a spread of Si–O bond distances ranging from 1.61–1.69 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 32–41°. 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 corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–41°. 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 SiO5 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are forty-one inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Si and one O atom. The O–O bond length is 2.08 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 2.00 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.29 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to one Zr, one Si, and one H atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. 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 120 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one Si atom. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one Si atom. 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 trigonal planar geometry to one K and two Si atoms. In the thirty-second O site, O is bonded in a bent 120 degrees geometry to 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 bent 120 degrees geometry to one Zr and one Si atom. In the thirty-fifth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the thirty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Zr, one Si, and one O atom. In the thirty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Zr, one Si, and one O atom. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the thirty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Zr and one Si atom. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Si atom. In the forty-first O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3S4 by Materials Project

Zr3S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Zr–S bond distances ranging from 2.53–2.64 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Zr–S bond distances ranging from 2.59–2.75 Å. In the third Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.63–2.74 Å. In the fourth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.64–2.71 Å. In the fifth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Zr–S bond distances ranging from 2.55–2.62 Å. In the sixth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Zr–S bond distances ranging from 2.54–2.63 Å. In the seventh Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Zr–S bond distances ranging from 2.56–2.61 Å. In the eighth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.55 Å) and four longer (2.61 Å) Zr–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the second S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the third S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the fifth S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the eighth S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the ninth S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRbZr6BCl15 by Materials Project

CsRbZr6BCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.59–4.11 Å. In the second Cs1+ site, Cs1+ is bonded to eight Cl1- atoms to form distorted CsCl8 hexagonal bipyramids that share corners with four equivalent ZrBCl5 octahedra and edges with six ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Cs–Cl bond distances ranging from 3.57–3.69 Å. Rb1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.47–3.61 Å. There are five inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.29 Å. There are four shorter (2.58 Å) and one longer (2.71 Å) Zr–Cl bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. The Zr–B bond length is 2.30 Å. There are a spread of Zr–Cl bond distances ranging from 2.56–2.83 Å. In the third Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share a cornercorner with one CsCl8 hexagonal bipyramid, corners with two ZrBCl5 octahedra, and edges with four ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Zr–B bond length is 2.34 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.73 Å. In the fourth Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share corners with two ZrBCl5 octahedra, an edgeedge with one CsCl8 hexagonal bipyramid, and edges with four ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–44°. The Zr–B bond length is 2.34 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.72 Å. In the fifth Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share corners with two equivalent ZrBCl5 octahedra, edges with two equivalent CsCl8 hexagonal bipyramids, and edges with four equivalent ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.30 Å. There are four shorter (2.56 Å) and one longer (2.71 Å) Zr–Cl bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. In the second B3- site, B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Rb1+, and two Zr+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Zr+2.67+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Rb1+, and two Zr+2.67+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr+2.67+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Rb1+ and two Zr+2.67+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr+2.67+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Cs1+, two equivalent Rb1+, and two equivalent Zr+2.67+ atoms.

36 MATERIALS SCIENCE↗