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DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to one Zr and six Sn atoms. The Zr–Zr bond length is 3.30 Å. There are a spread of Zr–Sn bond distances ranging from 3.00–3.24 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to five Zr and seven Sn atoms. There are two shorter (3.11 Å) and two longer (3.14 Å) Zr–Zr bond lengths. There are a spread of Zr–Sn bond distances ranging from 3.07–3.43 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to two equivalent Zr and five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.01–3.07 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four Zr and seven Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.23–3.42 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Zr and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Zr and three equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAlRh by Materials Project

ZrRhAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, five Rh, and four equivalent Al atoms. There are one shorter (3.22 Å) and two longer (3.23 Å) Zr–Zr bond lengths. There are a spread of Zr–Rh bond distances ranging from 2.85–3.20 Å. There are two shorter (3.17 Å) and two longer (3.19 Å) Zr–Al bond lengths. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four Zr, seven Rh, and five Al atoms. The Zr–Zr bond length is 2.96 Å. There are a spread of Zr–Rh bond distances ranging from 3.03–3.07 Å. There are a spread of Zr–Al bond distances ranging from 3.05–3.18 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to six Zr and six Al atoms to form distorted RhZr6Al6 cuboctahedra that share corners with six RhZr6Al6 cuboctahedra and edges with six RhZr6Al2Rh4 cuboctahedra. There are a spread of Rh–Al bond distances ranging from 2.59–2.74 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to six Zr, four Rh, and two equivalent Al atoms. There are a spread of Rh–Rh bond distances ranging from 2.65–2.73 Å. Both Rh–Al bond lengths are 2.55 Å. In the third Rh site, Rh is bonded to six Zr, four equivalent Rh, and two equivalent Al atoms to form distorted RhZr6Al2Rh4 cuboctahedra that share corners with six RhZr6Al6 cuboctahedra and edges with six RhZr6Al2Rh4 cuboctahedra. Both Rh–Al bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to three equivalent Zr, four Rh, and two equivalent Al atoms. Both Al–Al bond lengths are 2.67 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Zr, two equivalent Rh, and four Al atoms. There are one shorter (2.61 Å) and one longer (2.78 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to five Zr and seven Sn atoms. There are a spread of Zr–Zr bond distances ranging from 3.00–3.44 Å. There are a spread of Zr–Sn bond distances ranging from 2.99–3.41 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to eight Zr and four Sn atoms. There are two shorter (3.16 Å) and two longer (3.23 Å) Zr–Zr bond lengths. There are two shorter (2.99 Å) and two longer (3.36 Å) Zr–Sn bond lengths. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and seven Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.07–3.24 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Zr and five Sn atoms. There are one shorter (3.08 Å) and four longer (3.19 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Zr and two equivalent Sn atoms. In the third Sn site, Sn is bonded to ten Zr and two equivalent Sn atoms to form a mixture of distorted edge and face-sharing SnZr10Sn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Zr6BeCl15 by Materials Project

K3BeZr6Cl15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of K–Cl bond distances ranging from 3.37–3.75 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.74 Å. Be is bonded to six Zr atoms to form BeZr6 octahedra that share corners with two equivalent ClK4Zr2 octahedra and edges with two equivalent ClK2Zr2 trigonal pyramids. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.33 Å) and four longer (2.37 Å) Be–Zr bond lengths. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of corner and edge-sharing ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.76 Å. In the second Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of corner and edge-sharing ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.74 Å. In the third Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of corner and edge-sharing ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. There are a spread of Zr–Cl bond distances ranging from 2.59–2.72 Å. There are eight inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted L-shaped geometry to two K and two Zr atoms. In the second Cl site, Cl is bonded to four K and two equivalent Zr atoms to form distorted ClK4Zr2 octahedra that share corners with two equivalent BeZr6 octahedra, corners with two equivalent ClK4Zr2 octahedra, corners with two equivalent ClK2Zr2 trigonal pyramids, and faces with two equivalent ClK2Zr2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–23°. In the third Cl site, Cl is bonded in a 3-coordinate geometry to two K and two Zr atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one K and two Zr atoms. In the fifth Cl site, Cl is bonded to two K and two Zr atoms to form distorted ClK2Zr2 trigonal pyramids that share a cornercorner with one ClK4Zr2 octahedra, a cornercorner with one ClK2Zr2 trigonal pyramid, an edgeedge with one BeZr6 octahedra, and a faceface with one ClK4Zr2 octahedra. The corner-sharing octahedral tilt angles are 40°. In the sixth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Zr atoms. In the seventh Cl site, Cl is bonded in a distorted T-shaped geometry to one K and two Zr atoms. In the eighth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to two K and two Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAsPd by Materials Project

ZrPdAs crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to five Pd and five As atoms. There are a spread of Zr–Pd bond distances ranging from 3.04–3.23 Å. There are a spread of Zr–As bond distances ranging from 2.80–2.94 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Pd and five As atoms. There are two shorter (3.01 Å) and four longer (3.10 Å) Zr–Pd bond lengths. There are one shorter (2.76 Å) and four longer (2.85 Å) Zr–As bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to seven Pd and five As atoms. There are a spread of Zr–Pd bond distances ranging from 3.09–3.15 Å. There are a spread of Zr–As bond distances ranging from 2.77–2.87 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two Pd, and four As atoms. There are one shorter (2.99 Å) and one longer (3.05 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distances ranging from 2.52–2.64 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two equivalent Pd, and four As atoms. Both Pd–Pd bond lengths are 3.00 Å. There are a spread of Pd–As bond distances ranging from 2.55–2.69 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two equivalent Pd, and four As atoms. There are two shorter (2.55 Å) and two longer (2.64 Å) Pd–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six Zr and three Pd atoms. In the second As site, As is bonded in a 3-coordinate geometry to three Zr and six Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to five Zr and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3ZrHS(OF)5 by Materials Project

K3ZrHS(OF)5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to two O and six F atoms. There are one shorter (2.77 Å) and one longer (2.80 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.72–2.92 Å. In the second K site, K is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of K–O bond distances ranging from 2.84–2.95 Å. There are two shorter (2.86 Å) and one longer (3.03 Å) K–F bond lengths. In the third K site, K is bonded in a 11-coordinate geometry to one H, five O, and five F atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.95–3.10 Å. There are a spread of K–F bond distances ranging from 2.78–3.21 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of K–O bond distances ranging from 2.81–2.95 Å. There are one shorter (2.58 Å) and two longer (3.07 Å) K–F bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both Zr–O bond lengths are 2.34 Å. There are a spread of Zr–F bond distances ranging from 2.05–2.22 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both Zr–O bond lengths are 2.34 Å. There are a spread of Zr–F bond distances ranging from 2.05–2.27 Å. H is bonded in a distorted single-bond geometry to one K, one O, and one F atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.59 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.52 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K, one Zr, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K, one Zr, and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the seventh O site, O is bonded in a water-like geometry to three K and two equivalent H atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to three K atoms. There are eight inequivalent F sites. In the first F site, F is bonded in a distorted tetrahedral geometry to two equivalent K and two Zr atoms. In the second F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Zr atoms. In the third F site, F is bonded in a 5-coordinate geometry to four K and one Zr atom. In the fourth F site, F is bonded in a distorted single-bond geometry to three K and one Zr atom. In the fifth F site, F is bonded in a 5-coordinate geometry to four K and one Zr atom. In the sixth F site, F is bonded in a distorted rectangular see-saw-like geometry to three K and one Zr atom. In the seventh F site, F is bonded in a 2-coordinate geometry to two K, one Zr, and one H atom. In the eighth F site, F is bonded in a distorted single-bond geometry to three K and one Zr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2(PO4)3 by Materials Project

Zr2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.11 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.11 Å. There are three inequivalent P sites. In the first 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 14–28°. All P–O bond lengths are 1.54 Å. In the second 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 7–33°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. 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 11–32°. All P–O bond lengths are 1.54 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifth O site, O is bonded in a linear geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a linear geometry to one Zr and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a linear geometry to one Zr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3KZr2(Si3O10)2 by Materials Project

Cs3KZr2(Si3O10)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.63 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.45 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.61 Å. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.73–3.31 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.14 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 2.08–2.18 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. 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 39–43°. There are a spread of Si–O bond distances ranging from 1.62–1.67 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 25–53°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 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 42–43°. There are a spread of Si–O bond distances ranging from 1.62–1.66 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 40–42°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Zr, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one K, one Zr, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Cs, one K, one Zr, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Cs, one Zr, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Zr, and one Si atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to two Cs, one Zr, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Cs, one K, one Zr, and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Zr, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Cs, one Zr, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Cs, one Zr, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Cs, one Zr, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Cs and two Si atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs and two Si atoms. In the nineteenth O site, O is bonded in an L-shaped geometry to two equivalent K atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to three Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six Zr and six Sn atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with two equivalent ZrZr6Sn6 cuboctahedra, corners with sixteen SnZr7Sn5 cuboctahedra, edges with eight SnZr6Sn6 cuboctahedra, edges with ten ZrZr6Sn6 cuboctahedra, faces with ten ZrZr6Sn6 cuboctahedra, and faces with ten SnZr7Sn5 cuboctahedra. There are four shorter (3.21 Å) and two longer (3.27 Å) Zr–Zr bond lengths. There are a spread of Zr–Sn bond distances ranging from 3.15–3.25 Å. In the second Zr site, Zr is bonded to five Zr and seven Sn atoms to form distorted ZrZr5Sn7 cuboctahedra that share corners with eight ZrZr5Sn7 cuboctahedra, corners with ten SnZr7Sn5 cuboctahedra, edges with eight SnZr7Sn5 cuboctahedra, edges with ten ZrZr6Sn6 cuboctahedra, faces with nine ZrZr6Sn6 cuboctahedra, and faces with eleven SnZr7Sn5 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.14–3.24 Å. There are a spread of Zr–Sn bond distances ranging from 3.18–3.25 Å. In the third Zr site, Zr is bonded to six Zr and six Sn atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with eight equivalent SnZr6Sn6 cuboctahedra, corners with ten ZrZr6Sn6 cuboctahedra, edges with six ZrZr5Sn7 cuboctahedra, edges with twelve SnZr7Sn5 cuboctahedra, faces with ten ZrZr6Sn6 cuboctahedra, and faces with ten SnZr7Sn5 cuboctahedra. There are two shorter (3.15 Å) and four longer (3.22 Å) Zr–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to seven Zr and five Sn atoms to form distorted SnZr7Sn5 cuboctahedra that share corners with eight SnZr7Sn5 cuboctahedra, corners with ten ZrZr5Sn7 cuboctahedra, edges with eight ZrZr6Sn6 cuboctahedra, edges with ten SnZr7Sn5 cuboctahedra, faces with nine SnZr7Sn5 cuboctahedra, and faces with eleven ZrZr6Sn6 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.09–3.27 Å. In the second Sn site, Sn is bonded to six Zr and six Sn atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with six SnZr7Sn5 cuboctahedra, corners with twelve ZrZr6Sn6 cuboctahedra, edges with eight SnZr7Sn5 cuboctahedra, edges with ten ZrZr6Sn6 cuboctahedra, faces with ten ZrZr6Sn6 cuboctahedra, and faces with ten SnZr7Sn5 cuboctahedra. Both Sn–Sn bond lengths are 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li17La12Zr8O48 by Materials Project

Li17La12Zr8O48 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to four equivalent O atoms to form LiO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li–O bond lengths are 1.92 Å. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.34 Å. In the third Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.24 Å. In the fourth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.20 Å. In the fifth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.27 Å. There are four inequivalent La sites. In the first La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.53–2.64 Å. In the second La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.53–2.61 Å. In the third La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.40–2.67 Å. In the fourth La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.67 Å. There are two 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 LiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.18 Å. In the second Zr site, Zr is bonded in an octahedral geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.15 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Li, two La, and one Zr atom to form distorted OLi2La2Zr square pyramids that share corners with four OLi2La2Zr square pyramids, corners with six OLiLa2Zr tetrahedra, an edgeedge with one OLiLa2Zr tetrahedra, and a faceface with one OLi2La2Zr square pyramid. In the second O site, O is bonded to two Li, two La, and one Zr atom to form distorted OLi2La2Zr square pyramids that share corners with four OLi2La2Zr square pyramids, corners with six OLiLa2Zr tetrahedra, an edgeedge with one OLiLa2Zr tetrahedra, and a faceface with one OLi2La2Zr square pyramid. In the third O site, O is bonded to two Li, two La, and one Zr atom to form distorted OLi2La2Zr square pyramids that share corners with four OLi2La2Zr square pyramids, corners with six OLiLa2Zr tetrahedra, an edgeedge with one OLiLa2Zr tetrahedra, and a faceface with one OLi2La2Zr square pyramid. In the fourth O site, O is bonded to two Li, two La, and one Zr atom to form distorted OLi2La2Zr square pyramids that share corners with four OLi2La2Zr square pyramids, corners with six OLiLa2Zr tetrahedra, an edgeedge with one OLiLa2Zr tetrahedra, and a faceface with one OLi2La2Zr square pyramid. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two La, and one Zr atom. In the sixth O site, O is bonded in a distorted see-saw-like geometry to one Li, two La, and one Zr atom. In the seventh O site, O is bonded in a 5-coordinate geometry to two Li, two La, and one Zr atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two La, and one Zr atom. In the ninth O site, O is bonded to one Li, two La, and one Zr atom to form distorted OLiLa2Zr tetrahedra that share corners with six OLi2La2Zr square pyramids, corners with five OLiLa2Zr tetrahedra, an edgeedge with one OLi2La2Zr square pyramid, and an edgeedge with one OLiLa2Zr tetrahedra. In the tenth O site, O is bonded to one Li, two La, and one Zr atom to form OLiLa2Zr tetrahedra that share corners with six OLi2La2Zr square pyramids, corners with five OLiLa2Zr tetrahedra, an edgeedge with one OLi2La2Zr square pyramid, and an edgeedge with one OLiLa2Zr tetrahedra. In the eleventh O site, O is bonded to one Li, two La, and one Zr atom to form distorted OLiLa2Zr tetrahedra that share corners with six OLi2La2Zr square pyramids, corners with five OLiLa2Zr tetrahedra, an edgeedge with one OLi2La2Zr square pyramid, and an edgeedge with one OLiLa2Zr tetrahedra. In the twelfth O site, O is bonded to one Li, two La, and one Zr atom to form distorted OLiLa2Zr tetrahedra that share corners with six OLi2La2Zr square pyramids, corners with five OLiLa2Zr tetrahedra, an edgeedge with one OLi2La2Zr square pyramid, and an edgeedge with one OLiLa2Zr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZrP2O11 by Materials Project

Na2ZrP2O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first 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 2.26–2.67 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.47–3.02 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.80 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–3.03 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.15 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.15 Å. There are four 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. The corner-sharing octahedra tilt angles range from 16–48°. There are a spread of P–O bond distances ranging from 1.52–1.58 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 26–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third 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 23–28°. There is one shorter (1.52 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 three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–34°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one P atom. In the third O site, O is bonded in a linear geometry to one Zr and one P atom. In the fourth O site, O is bonded in a water-like geometry to one Na and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Na and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one P atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Na and one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Na atom. In the eighteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the nineteenth O site, O is bonded in a water-like geometry to one Na and one O atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.32 Å) O–O bond length. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to two Na and one O atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to two Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Zr3Si16Sn(H4O13)4 by Materials Project

Na8Zr3SnSi16(H4O13)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first 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 2.32–2.47 Å. In the second 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 2.31–2.47 Å. In the third 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 2.32–2.48 Å. In the fourth 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 2.32–2.47 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (2.09 Å) and four longer (2.13 Å) Zr–O bond lengths. 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 2.09–2.14 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 2.09–2.14 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. There are eight 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 35–44°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twenty-six 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 Sn, 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 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-fifth O site, O is bonded in a linear geometry to two Si atoms. In the twenty-sixth O site, O is bonded in a linear geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CaZr2Si10O27 by Materials Project

Na2CaZr2Si10O27 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first 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 2.37–2.98 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 2.40–2.68 Å. Ca is bonded to five O atoms to form distorted CaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra and edges with two ZrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.46 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one CaO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.02–2.22 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one CaO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.02–2.22 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 two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one CaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Si–O bond distances ranging from 1.63–1.68 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 42–55°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one CaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–52°. There is three shorter (1.63 Å) and one longer (1.68 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, and a cornercorner with one CaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.62 Å) and one longer (1.66 Å) Si–O bond length. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, and a cornercorner with one CaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. 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 a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Zr and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Si atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-second O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, 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 distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4CuSb7 by Materials Project

Zr4CuSb7 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are four inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded in a 9-coordinate geometry to nine Sb+2.14- atoms. There are a spread of Zr–Sb bond distances ranging from 3.02–3.11 Å. In the second Zr+3.50+ site, Zr+3.50+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are a spread of Zr–Sb bond distances ranging from 2.97–3.20 Å. In the third Zr+3.50+ site, Zr+3.50+ is bonded in a distorted pentagonal bipyramidal geometry to seven Sb+2.14- atoms. There are a spread of Zr–Sb bond distances ranging from 2.95–3.09 Å. In the fourth Zr+3.50+ site, Zr+3.50+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are a spread of Zr–Sb bond distances ranging from 2.99–3.12 Å. Cu1+ is bonded in a rectangular see-saw-like geometry to four Sb+2.14- atoms. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Sb bond lengths. There are six inequivalent Sb+2.14- sites. In the first Sb+2.14- site, Sb+2.14- is bonded in a 5-coordinate geometry to five Zr+3.50+ atoms. In the second Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to four Zr+3.50+, one Cu1+, and three Sb+2.14- atoms. There are two shorter (3.03 Å) and one longer (3.04 Å) Sb–Sb bond lengths. In the third Sb+2.14- site, Sb+2.14- is bonded in a 5-coordinate geometry to five Zr+3.50+ atoms. In the fourth Sb+2.14- site, Sb+2.14- is bonded in a 5-coordinate geometry to five Zr+3.50+ atoms. In the fifth Sb+2.14- site, Sb+2.14- is bonded in a 5-coordinate geometry to five Zr+3.50+ atoms. In the sixth Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to four Zr+3.50+, two equivalent Cu1+, and two equivalent Sb+2.14- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Si3 by Materials Project

Zr5Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to six Si4- atoms to form distorted face-sharing ZrSi6 octahedra. There are a spread of Zr–Si bond distances ranging from 2.73–2.88 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are two shorter (2.77 Å) and two longer (2.79 Å) Zr–Si bond lengths. In the third Zr+2.40+ site, Zr+2.40+ is bonded in a rectangular see-saw-like geometry to four Si4- atoms. There are two shorter (2.64 Å) and two longer (2.74 Å) Zr–Si bond lengths. In the fourth Zr+2.40+ site, Zr+2.40+ is bonded in a distorted square co-planar geometry to four Si4- atoms. There are two shorter (2.70 Å) and two longer (2.71 Å) Zr–Si bond lengths. In the fifth Zr+2.40+ site, Zr+2.40+ is bonded in a T-shaped geometry to three Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.77–2.80 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to seven Zr+2.40+ atoms to form distorted face-sharing SiZr7 pentagonal bipyramids. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Zr+2.40+ and one Si4- atom. The Si–Si bond length is 2.36 Å. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Zr+2.40+ and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Mn4P3 by Materials Project

Zr2Mn4P3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Mn and six P atoms. Both Zr–Mn bond lengths are 2.81 Å. There are two shorter (2.75 Å) and four longer (2.83 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent P atoms. All Zr–P bond lengths are 2.79 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to eight Mn and five P atoms. There are a spread of Zr–Mn bond distances ranging from 2.81–2.87 Å. There are one shorter (2.63 Å) and four longer (2.66 Å) Zr–P bond lengths. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Zr and four P atoms to form a mixture of distorted edge, corner, and face-sharing MnZr2P4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.42 Å) Mn–P bond lengths. In the second Mn site, Mn is bonded to one Zr and four P atoms to form distorted MnZrP4 tetrahedra that share corners with seven MnZrP4 tetrahedra, edges with five MnZrP4 tetrahedra, and faces with two equivalent MnZr2P4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.37 Å. In the third Mn site, Mn is bonded to two equivalent Zr and four P atoms to form distorted MnZr2P4 tetrahedra that share corners with nine MnZr2P4 tetrahedra, edges with eight MnZrP4 tetrahedra, and faces with two MnZr2P4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.33–2.43 Å. In the fourth Mn site, Mn is bonded in a trigonal planar geometry to six equivalent Zr and three equivalent P atoms. All Mn–P bond lengths are 2.20 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Zr and six Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Zr and five Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Zr and five Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9FeMo4 by Materials Project

Zr9Mo4Fe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to four Mo and one Fe atom. There are a spread of Zr–Mo bond distances ranging from 2.94–3.13 Å. The Zr–Fe bond length is 2.59 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four Mo and one Fe atom. There are a spread of Zr–Mo bond distances ranging from 2.94–3.12 Å. The Zr–Fe bond length is 2.59 Å. In the third Zr site, Zr is bonded in a 2-coordinate geometry to two Mo atoms. Both Zr–Mo bond lengths are 2.96 Å. In the fourth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Mo atoms. Both Zr–Mo bond lengths are 2.96 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Zr and four Mo atoms. There are two shorter (2.70 Å) and two longer (2.93 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Zr and four Mo atoms. Both Mo–Mo bond lengths are 2.70 Å. In the third Mo site, Mo is bonded to six Zr and six Mo atoms to form face-sharing MoZr6Mo6 cuboctahedra. Fe is bonded in a 6-coordinate geometry to six Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and five Sn atoms. The Zr–Zr bond length is 3.20 Å. There are a spread of Zr–Sn bond distances ranging from 3.01–3.35 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three Zr and nine Sn atoms. Both Zr–Zr bond lengths are 3.23 Å. There are a spread of Zr–Sn bond distances ranging from 3.04–3.30 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.98–3.31 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to eight Zr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.35 Å. In the second Sn site, Sn is bonded in a 11-coordinate geometry to five Zr and six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.99–3.26 Å. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Zr and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗