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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr5Co4Ni by Materials Project

Zr5Co4Ni is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to four equivalent Co and four equivalent Ni atoms. All Zr–Co bond lengths are 2.79 Å. All Zr–Ni bond lengths are 2.79 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight Co atoms. There are four shorter (2.78 Å) and four longer (2.79 Å) Zr–Co bond lengths. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Zr–Co bond lengths are 2.78 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Zr atoms. In the second Co site, Co is bonded in a body-centered cubic geometry to eight Zr atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Ga2FeH10 by Materials Project

Zr6FeGa2H10 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Ga and seven H atoms. Both Zr–Ga bond lengths are 3.05 Å. There are a spread of Zr–H bond distances ranging from 2.08–2.19 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Ga and five H atoms. There are two shorter (3.04 Å) and two longer (3.12 Å) Zr–Ga bond lengths. There are a spread of Zr–H bond distances ranging from 2.04–2.13 Å. Fe is bonded to five H atoms to form corner-sharing FeH5 trigonal bipyramids. There is three shorter (1.67 Å) and two longer (1.79 Å) Fe–H bond length. Ga is bonded in a 10-coordinate geometry to nine Zr and one Ga atom. The Ga–Ga bond length is 2.86 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Zr and two equivalent Fe atoms to form HZr3Fe2 trigonal bipyramids that share corners with six equivalent HZr4 tetrahedra, corners with two equivalent HZr3Fe2 trigonal bipyramids, and edges with nine HZr4 tetrahedra. In the second H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with ten HZr4 tetrahedra, edges with four HZr4 tetrahedra, and an edgeedge with one HZr3Fe2 trigonal bipyramid. In the third H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with twelve HZr4 tetrahedra, corners with two equivalent HZr3Fe2 trigonal bipyramids, and edges with three HZr4 tetrahedra. In the fourth H site, H is bonded to three Zr and one Fe atom to form distorted HZr3Fe tetrahedra that share corners with ten HZr4 tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Fe2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Ga2NiH10 by Materials Project

Zr6NiGa2H10 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Ga and seven H atoms. Both Zr–Ga bond lengths are 3.01 Å. There are a spread of Zr–H bond distances ranging from 2.08–2.18 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Ga and five H atoms. There are two shorter (3.05 Å) and two longer (3.13 Å) Zr–Ga bond lengths. There are a spread of Zr–H bond distances ranging from 2.06–2.09 Å. Ni is bonded to five H atoms to form corner-sharing NiH5 trigonal bipyramids. There is three shorter (1.69 Å) and two longer (1.81 Å) Ni–H bond length. Ga is bonded in a 10-coordinate geometry to nine Zr and one Ga atom. The Ga–Ga bond length is 2.93 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Zr and two equivalent Ni atoms to form HZr3Ni2 trigonal bipyramids that share corners with six equivalent HZr4 tetrahedra, corners with two equivalent HZr3Ni2 trigonal bipyramids, and edges with nine HZr4 tetrahedra. In the second H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with ten HZr4 tetrahedra, edges with four HZr4 tetrahedra, and an edgeedge with one HZr3Ni2 trigonal bipyramid. In the third H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with twelve HZr4 tetrahedra, corners with two equivalent HZr3Ni2 trigonal bipyramids, and edges with three HZr4 tetrahedra. In the fourth H site, H is bonded to three Zr and one Ni atom to form HZr3Ni tetrahedra that share corners with ten HZr4 tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Ni2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Zr6MnCl15 by Materials Project

Li2Zr6MnCl15 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to six Cl atoms to form LiCl6 octahedra that share corners with two equivalent LiCl6 octahedra, corners with four equivalent ZrMnCl5 octahedra, and edges with four equivalent ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.61 Å) and four longer (2.70 Å) Li–Cl bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with two equivalent ZrMnCl5 octahedra, corners with four equivalent LiCl6 octahedra, and edges with four equivalent ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Zr–Mn bond length is 2.46 Å. There are four shorter (2.62 Å) and one longer (2.76 Å) Zr–Cl bond lengths. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with two equivalent ZrMnCl5 octahedra, edges with two equivalent LiCl6 octahedra, and edges with four ZrMnCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–Mn bond length is 2.42 Å. There are four shorter (2.57 Å) and one longer (2.90 Å) Zr–Cl bond lengths. Mn is bonded in an octahedral geometry to six Zr atoms. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a linear geometry to two equivalent Zr atoms. In the second Cl site, Cl is bonded in a square co-planar geometry to two equivalent Li and two equivalent Zr atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a T-shaped geometry to one Li and two Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5Zr5Ga6 by Materials Project

Hf5Zr5Ga6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.86–2.88 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.76–3.10 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.77–3.11 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.76–3.11 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.76–3.11 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Zr atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Zr atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Hf and three Zr atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Hf and five Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Cr2F3 by Materials Project

Zr2Cr2F3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Zr2Cr2F3 sheet oriented in the (2, 0, -1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a bent 120 degrees geometry to two F atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Zr–F bond lengths. In the second Zr site, Zr is bonded in a 2-coordinate geometry to three F atoms. There are a spread of Zr–F bond distances ranging from 2.16–2.48 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to two equivalent F atoms. Both Zr–F bond lengths are 2.45 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a linear geometry to two F atoms. Both Cr–F bond lengths are 2.02 Å. In the second Cr site, Cr is bonded in a single-bond geometry to one F atom. The Cr–F bond length is 2.11 Å. In the third Cr site, Cr is bonded in a 2-coordinate geometry to three F atoms. There are two shorter (2.38 Å) and one longer (2.62 Å) Cr–F bond lengths. There are four inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three Zr and one Cr atom. In the second F site, F is bonded in a distorted trigonal planar geometry to one Zr and two Cr atoms. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to two Zr and one Cr atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Zr and one Cr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9NiMo4O3 by Materials Project

Zr9Mo4NiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to four Mo, one Ni, and two equivalent O atoms. There are a spread of Zr–Mo bond distances ranging from 3.01–3.18 Å. The Zr–Ni bond length is 2.61 Å. Both Zr–O bond lengths are 2.34 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two equivalent O atoms. Both Zr–Mo bond lengths are 2.96 Å. Both Zr–O bond lengths are 2.27 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to eight Zr and four Mo atoms to form distorted MoZr8Mo4 cuboctahedra that share corners with four equivalent MoZr8Mo4 cuboctahedra, corners with four equivalent OZr6 octahedra, faces with eight MoZr6Mo6 cuboctahedra, and faces with four equivalent OZr6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.73 Å) and two longer (2.85 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form MoZr6Mo6 cuboctahedra that share edges with six equivalent OZr6 octahedra and faces with eight MoZr6Mo6 cuboctahedra. Ni is bonded in a 6-coordinate geometry to six equivalent Zr atoms. O is bonded to six Zr atoms to form OZr6 octahedra that share corners with four equivalent MoZr8Mo4 cuboctahedra, corners with six equivalent OZr6 octahedra, edges with two equivalent MoZr6Mo6 cuboctahedra, and faces with four equivalent MoZr8Mo4 cuboctahedra. The corner-sharing octahedra tilt angles range from 32–42°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3TiCu2 by Materials Project

Zr3TiCu2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Zr3TiCu2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Cu atoms. All Zr–Cu bond lengths are 2.86 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Cu atoms. All Zr–Ti bond lengths are 2.99 Å. All Zr–Cu bond lengths are 2.90 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Zr–Cu bond lengths are 2.93 Å. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Cu atoms. All Ti–Cu bond lengths are 2.67 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Ti atoms. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(CrGa3)2 by Materials Project

Zr3(CrGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to two equivalent Cr and nine Ga atoms. Both Zr–Cr bond lengths are 3.02 Å. There are a spread of Zr–Ga bond distances ranging from 2.84–3.05 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Cr and seven Ga atoms. All Zr–Cr bond lengths are 3.08 Å. There are a spread of Zr–Ga bond distances ranging from 2.72–2.93 Å. Cr is bonded to four Zr, two equivalent Cr, and six Ga atoms to form a mixture of distorted edge, face, and corner-sharing CrZr4Cr2Ga6 cuboctahedra. Both Cr–Cr bond lengths are 2.68 Å. There are a spread of Cr–Ga bond distances ranging from 2.52–2.78 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four Zr, two equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Zr, four equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.84 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Zr and four equivalent Cr atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to five Zr and five Ga atoms. There are one shorter (2.57 Å) and one longer (2.79 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Re24 by Materials Project

Zr5Re24 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Re atoms. All Zr–Zr bond lengths are 3.15 Å. All Zr–Re bond lengths are 3.07 Å. In the second Zr site, Zr is bonded in a 3-coordinate geometry to one Zr and fifteen Re atoms. There are a spread of Zr–Re bond distances ranging from 2.80–3.25 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 1-coordinate geometry to two equivalent Zr and eleven Re atoms. There are a spread of Re–Re bond distances ranging from 2.55–2.94 Å. In the second Re site, Re is bonded to four Zr and eight Re atoms to form a mixture of distorted face, edge, and corner-sharing ReZr4Re8 cuboctahedra. There are one shorter (2.53 Å) and two longer (2.70 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Cr30P19 by Materials Project

Zr2Cr30P19 crystallizes in the hexagonal P-6 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 six equivalent Cr and six equivalent P atoms. All Zr–Cr bond lengths are 2.96 Å. All Zr–P bond lengths are 2.75 Å. In the second Zr site, Zr is bonded to six equivalent Cr and six equivalent P atoms to form distorted ZrCr6P6 cuboctahedra that share edges with six equivalent CrZr2P4 tetrahedra and faces with two equivalent ZrCr6P6 cuboctahedra. All Zr–Cr bond lengths are 2.96 Å. All Zr–P bond lengths are 2.76 Å. There are ten inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent Zr and four P atoms to form a mixture of distorted face, edge, and corner-sharing CrZr2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.28–2.36 Å. In the second Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.32–2.47 Å. In the third Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.34–2.46 Å. In the fourth Cr site, Cr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cr–P bond distances ranging from 2.27–2.39 Å. In the fifth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.44–2.53 Å. In the sixth Cr site, Cr is bonded to two equivalent Zr and four P atoms to form distorted CrZr2P4 tetrahedra that share corners with four equivalent CrZr2P4 tetrahedra, edges with two equivalent ZrCr6P6 cuboctahedra, edges with two equivalent CrZr2P4 tetrahedra, and faces with two equivalent CrZr2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.27–2.36 Å. In the seventh Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.34–2.47 Å. In the eighth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.34–2.48 Å. In the ninth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are two shorter (2.30 Å) and three longer (2.35 Å) Cr–P bond lengths. In the tenth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.36–2.51 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the third P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to two equivalent Zr and six Cr atoms. In the fifth P site, P is bonded in a 8-coordinate geometry to two equivalent Zr and six Cr atoms. In the sixth P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the seventh P site, P is bonded in a 8-coordinate geometry to eight Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2CuGe4 by Materials Project

Zr2CuGe4 is Parent of FeAs superconductors-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Cu and eight Ge atoms to form distorted ZrCu4Ge8 cuboctahedra that share corners with four equivalent ZrCu4Ge8 cuboctahedra, edges with four equivalent ZrCu4Ge8 cuboctahedra, edges with eight equivalent CuZr4Cu4Ge4 cuboctahedra, faces with four equivalent ZrCu4Ge8 cuboctahedra, and faces with four equivalent CuZr4Cu4Ge4 cuboctahedra. There are two shorter (3.09 Å) and two longer (3.10 Å) Zr–Cu bond lengths. There are four shorter (2.83 Å) and four longer (2.89 Å) Zr–Ge bond lengths. In the second Zr site, Zr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.79–3.15 Å. Cu is bonded to four equivalent Zr, four equivalent Cu, and four equivalent Ge atoms to form distorted CuZr4Cu4Ge4 cuboctahedra that share corners with four equivalent CuZr4Cu4Ge4 cuboctahedra, edges with eight equivalent ZrCu4Ge8 cuboctahedra, faces with four equivalent ZrCu4Ge8 cuboctahedra, and faces with eight equivalent CuZr4Cu4Ge4 cuboctahedra. All Cu–Cu bond lengths are 2.70 Å. All Cu–Ge bond lengths are 2.49 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Zr and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.70 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Cu atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Zr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.64 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Zr and four equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9Ni11 by Materials Project

Zr9Ni11 crystallizes in the tetragonal I4/m 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 ten Ni atoms. There are eight shorter (2.86 Å) and two longer (3.24 Å) Zr–Ni bond lengths. In the second Zr site, Zr is bonded in a 9-coordinate geometry to nine Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.66–3.08 Å. In the third Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.63–2.75 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted square co-planar geometry to six Zr atoms. In the second Ni site, Ni is bonded in a 4-coordinate geometry to eight Zr atoms. In the third Ni site, Ni is bonded in a 7-coordinate geometry to seven Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9Pt11 by Materials Project

Zr9Pt11 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Zr+2.44+ sites. In the first Zr+2.44+ site, Zr+2.44+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are a spread of Zr–Pt bond distances ranging from 2.79–3.22 Å. In the second Zr+2.44+ site, Zr+2.44+ is bonded in a body-centered cubic geometry to eight Pt2- atoms. There are a spread of Zr–Pt bond distances ranging from 2.76–2.85 Å. In the third Zr+2.44+ site, Zr+2.44+ is bonded in a 10-coordinate geometry to ten Pt2- atoms. There are eight shorter (3.03 Å) and two longer (3.43 Å) Zr–Pt bond lengths. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 7-coordinate geometry to seven Zr+2.44+ atoms. In the second Pt2- site, Pt2- is bonded in a 8-coordinate geometry to eight Zr+2.44+ atoms. In the third Pt2- site, Pt2- is bonded in a distorted square co-planar geometry to six Zr+2.44+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4In5Co2 by Materials Project

Zr4Co2In5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to four equivalent Co and six In atoms. There are two shorter (2.65 Å) and two longer (2.70 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 3.17–3.29 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and eight In atoms. Both Zr–Co bond lengths are 2.59 Å. There are a spread of Zr–In bond distances ranging from 3.07–3.22 Å. Co is bonded in a 6-coordinate geometry to six Zr, one Co, and two In atoms. The Co–Co bond length is 2.60 Å. There are one shorter (2.81 Å) and one longer (2.87 Å) Co–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded to six Zr, one Co, and five In atoms to form a mixture of distorted corner and face-sharing InZr6In5Co cuboctahedra. There are a spread of In–In bond distances ranging from 3.01–3.31 Å. In the second In site, In is bonded in a 12-coordinate geometry to six Zr, one Co, and five In atoms. There are a spread of In–In bond distances ranging from 2.98–3.37 Å. In the third In site, In is bonded in a 10-coordinate geometry to four equivalent Zr and six In atoms. Both In–In bond lengths are 3.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZr2Nb by Materials Project

SrZr2Nb crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to ten Zr and four equivalent Nb atoms. There are four shorter (3.18 Å) and six longer (3.67 Å) Sr–Zr bond lengths. All Sr–Nb bond lengths are 3.18 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Zr atoms. All Zr–Zr bond lengths are 3.18 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to six equivalent Sr, four equivalent Zr, and four equivalent Nb atoms. All Zr–Nb bond lengths are 3.18 Å. Nb is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Zr6Si7(PO18)2 by Materials Project

Na10Zr6Si7(PO18)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.63 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.60 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.91 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.84 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.10 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.04 Å. In the tenth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.84 Å. In the eleventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.89 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.81 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.89 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–3.03 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.13 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.00 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.03 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–3.02 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.93 Å. In the twentieth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.97 Å. There are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.12 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form 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 2.02–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.23 Å. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form 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 2.06–2.19 Å. In the ninth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the tenth Zr4+ site, Zr4+ is bonded to six O2- atoms to form 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 1.98–2.34 Å. In the eleventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form 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 2.02–2.29 Å. In the twelfth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.27 Å. There are fourteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–37°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–43°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–41°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are four 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 18–37°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. 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 21–37°. There are a spread of P–O bond distances ranging from 1.53–1.58 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 22–39°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. 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 13–38°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi2O by Materials Project

Ti2ZrO crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted rectangular see-saw-like geometry to two equivalent Zr and four equivalent O atoms. Both Zr–Zr bond lengths are 3.03 Å. All Zr–O bond lengths are 2.38 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and twelve equivalent Ti atoms. There are four shorter (3.12 Å) and eight longer (3.18 Å) Zr–Ti bond lengths. Ti is bonded in a 2-coordinate geometry to three equivalent Zr and two equivalent O atoms. Both Ti–O bond lengths are 2.09 Å. O is bonded to two equivalent Zr and four equivalent Ti atoms to form a mixture of face and corner-sharing OZr2Ti4 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

36 MATERIALS SCIENCE↗