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9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrTi(PbO3)2 by Materials Project

ZrTi(PbO3)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zr–O bond distances ranging from 1.99–2.44 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.75 Å) and four longer (1.99 Å) Ti–O bond length. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Zr4+ and four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi(PbO3)2 by Materials Project

ZrTi(PbO3)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are three shorter (2.04 Å) and three longer (2.24 Å) Zr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are three shorter (1.90 Å) and three longer (2.11 Å) Ti–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.51 Å) and six longer (2.94 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.47 Å) and six longer (2.96 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi(PbO3)2 by Materials Project

ZrTi(PbO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Zr–O bond distances ranging from 2.02–2.29 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Ti–O bond distances ranging from 1.83–2.39 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.14 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti4+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi(NiH3)2 by Materials Project

ZrTi(NiH3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Zr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Zr–H bond distances ranging from 2.11–2.30 Å. Ti2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ti–H bond distances ranging from 1.99–2.25 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a rectangular see-saw-like geometry to four H1- atoms. There is two shorter (1.68 Å) and two longer (1.72 Å) Ni–H bond length. In the second Ni1+ site, Ni1+ is bonded in a rectangular see-saw-like geometry to four H1- atoms. There is two shorter (1.64 Å) and two longer (1.72 Å) Ni–H bond length. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to two equivalent Zr2+, one Ti2+, and one Ni1+ atom to form HZr2TiNi tetrahedra that share corners with eight HZr2TiNi tetrahedra, corners with seven HZr2TiNi2 trigonal bipyramids, edges with four HZr2TiNi tetrahedra, and edges with two equivalent HZr2TiNi2 trigonal bipyramids. In the second H1- site, H1- is bonded to one Zr2+, two equivalent Ti2+, and one Ni1+ atom to form distorted HZrTi2Ni tetrahedra that share corners with eight HZr2TiNi tetrahedra, corners with seven HZr2TiNi2 trigonal bipyramids, edges with four HZr2TiNi tetrahedra, and edges with two equivalent HZrTi2Ni2 trigonal bipyramids. In the third H1- site, H1- is bonded to two equivalent Zr2+, one Ti2+, and two equivalent Ni1+ atoms to form HZr2TiNi2 trigonal bipyramids that share corners with fourteen HZr2TiNi tetrahedra, corners with four equivalent HZr2TiNi2 trigonal bipyramids, edges with four equivalent HZr2TiNi tetrahedra, and edges with two equivalent HZrTi2Ni2 trigonal bipyramids. In the fourth H1- site, H1- is bonded to one Zr2+, two equivalent Ti2+, and two equivalent Ni1+ atoms to form HZrTi2Ni2 trigonal bipyramids that share corners with fourteen HZr2TiNi tetrahedra, corners with four equivalent HZrTi2Ni2 trigonal bipyramids, edges with four equivalent HZrTi2Ni tetrahedra, and edges with two equivalent HZr2TiNi2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi(PbO3)2 by Materials Project

ZrTi(PbO3)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Zr4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.98 Å) and four longer (2.09 Å) Zr–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ti–O bond distances ranging from 1.76–2.36 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.90 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.90 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and four equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi(CrFe)2 by Materials Project

ZrTi(CrFe)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent Zr, one Ti, five Cr, and seven Fe atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Zr–Zr bond lengths. The Zr–Ti bond length is 2.94 Å. There are a spread of Zr–Cr bond distances ranging from 2.90–2.97 Å. There are a spread of Zr–Fe bond distances ranging from 2.86–2.96 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ti, seven Cr, and five Fe atoms. The Zr–Ti bond length is 2.99 Å. There are a spread of Zr–Cr bond distances ranging from 2.88–2.92 Å. There are a spread of Zr–Fe bond distances ranging from 2.89–2.93 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to one Zr, three equivalent Ti, seven Cr, and five Fe atoms. There are two shorter (2.99 Å) and one longer (3.00 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.86–2.91 Å. There are a spread of Ti–Fe bond distances ranging from 2.75–2.86 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Zr, three equivalent Ti, five Cr, and seven Fe atoms. There are a spread of Ti–Cr bond distances ranging from 2.73–2.90 Å. There are a spread of Ti–Fe bond distances ranging from 2.76–2.88 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ti, two equivalent Cr, and four Fe atoms to form distorted CrTi6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, corners with eight FeZr3Ti3Cr6 cuboctahedra, edges with six equivalent CrTi6Cr2Fe4 cuboctahedra, faces with eight CrZr6Cr2Fe4 cuboctahedra, and faces with twelve FeZr3Ti3Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.40 Å. There are a spread of Cr–Fe bond distances ranging from 2.40–2.42 Å. In the second Cr site, Cr is bonded to six Zr, two equivalent Cr, and four Fe atoms to form CrZr6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, corners with eight FeZr3Ti3Cr6 cuboctahedra, edges with six equivalent CrZr6Cr2Fe4 cuboctahedra, faces with eight CrTi6Cr2Fe4 cuboctahedra, and faces with twelve FeZr3Ti3Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.51 Å. There are three shorter (2.51 Å) and one longer (2.53 Å) Cr–Fe bond lengths. In the third Cr site, Cr is bonded to three Zr, three Ti, four Cr, and two equivalent Fe atoms to form distorted CrZr3Ti3Cr4Fe2 cuboctahedra that share corners with eight CrTi6Cr2Fe4 cuboctahedra, corners with ten FeZr3Ti3Cr2Fe4 cuboctahedra, edges with two equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, edges with four equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, faces with eight FeZr3Ti3Cr6 cuboctahedra, and faces with ten CrTi6Cr2Fe4 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.51 Å) Cr–Cr bond lengths. There are one shorter (2.41 Å) and one longer (2.55 Å) Cr–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three Zr, three Ti, and six Cr atoms to form FeZr3Ti3Cr6 cuboctahedra that share corners with four CrTi6Cr2Fe4 cuboctahedra, corners with fourteen FeZr3Ti3Cr6 cuboctahedra, edges with six FeZr3Ti3Cr6 cuboctahedra, faces with four equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, and faces with fourteen CrTi6Cr2Fe4 cuboctahedra. In the second Fe site, Fe is bonded to three Zr, three Ti, two Cr, and four Fe atoms to form distorted FeZr3Ti3Cr2Fe4 cuboctahedra that share corners with eight FeZr3Ti3Cr6 cuboctahedra, corners with ten CrTi6Cr2Fe4 cuboctahedra, edges with two equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, edges with four equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, faces with eight CrTi6Cr2Fe4 cuboctahedra, and faces with ten FeZr3Ti3Cr6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.52 Å. In the third Fe site, Fe is bonded to three Zr, three Ti, two Cr, and four equivalent Fe atoms to form distorted FeZr3Ti3Cr2Fe4 cuboctahedra that share corners with six FeZr3Ti3Cr6 cuboctahedra, corners with twelve CrTi6Cr2Fe4 cuboctahedra, edges with six FeZr3Ti3Cr6 cuboctahedra, faces with eight equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, and faces with ten CrTi6Cr2Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi(PbO3)2 by Materials Project

ZrTi(PbO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Zr–O bond distances ranging from 2.03–2.22 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.43 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.09 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti4+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti4+ and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi by Materials Project

TiZr is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded to four equivalent Zr and eight equivalent Ti atoms to form distorted ZrZr4Ti8 cuboctahedra that share corners with twelve equivalent ZrZr4Ti8 cuboctahedra, edges with eight equivalent ZrZr4Ti8 cuboctahedra, edges with sixteen equivalent TiZr8Ti4 cuboctahedra, faces with eight equivalent TiZr8Ti4 cuboctahedra, and faces with ten equivalent ZrZr4Ti8 cuboctahedra. All Zr–Zr bond lengths are 3.11 Å. All Zr–Ti bond lengths are 3.04 Å. Ti is bonded to eight equivalent Zr and four equivalent Ti atoms to form distorted TiZr8Ti4 cuboctahedra that share corners with twelve equivalent TiZr8Ti4 cuboctahedra, edges with eight equivalent TiZr8Ti4 cuboctahedra, edges with sixteen equivalent ZrZr4Ti8 cuboctahedra, faces with eight equivalent ZrZr4Ti8 cuboctahedra, and faces with ten equivalent TiZr8Ti4 cuboctahedra. All Ti–Ti bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi by Materials Project

TiZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Zr is bonded to six equivalent Zr and six equivalent Ti atoms to form ZrZr6Ti6 cuboctahedra that share corners with eighteen equivalent ZrZr6Ti6 cuboctahedra, edges with six equivalent ZrZr6Ti6 cuboctahedra, edges with twelve equivalent TiZr6Ti6 cuboctahedra, faces with eight equivalent ZrZr6Ti6 cuboctahedra, and faces with twelve equivalent TiZr6Ti6 cuboctahedra. All Zr–Zr bond lengths are 3.11 Å. All Zr–Ti bond lengths are 3.05 Å. Ti is bonded to six equivalent Zr and six equivalent Ti atoms to form TiZr6Ti6 cuboctahedra that share corners with eighteen equivalent TiZr6Ti6 cuboctahedra, edges with six equivalent TiZr6Ti6 cuboctahedra, edges with twelve equivalent ZrZr6Ti6 cuboctahedra, faces with eight equivalent TiZr6Ti6 cuboctahedra, and faces with twelve equivalent ZrZr6Ti6 cuboctahedra. All Ti–Ti bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗