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DOE OSTI2020

Materials Data on Ti(SnO2)2 by Materials Project

Sn2TiO4 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.12 Å) and one longer (2.24 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSnO3 by Materials Project

SnTiO3 is beta Vanadium nitride-derived structured and crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three SnTiO3 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent O2- atoms to form edge-sharing TiO6 octahedra. There is three shorter (1.96 Å) and three longer (1.99 Å) Ti–O bond length. Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.16 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3(SnO5)2 by Materials Project

Ti3(SnO5)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight SnO6 octahedra and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ti–O bond length. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight TiO6 octahedra and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Sn–O bond distances ranging from 2.07–2.10 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.08 Å) and two longer (2.10 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Sn–O bond distances ranging from 2.07–2.10 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.08 Å) and two longer (2.10 Å) Sn–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti7Sn3O20 by Materials Project

Ti7Sn3O20 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are four shorter (1.96 Å) and two longer (2.04 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. All Sn–O bond lengths are 2.08 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight TiO6 octahedra and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are four shorter (2.08 Å) and two longer (2.09 Å) Sn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti9SnO20 by Materials Project

Ti9SnO20 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with seven TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with six TiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with six TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight TiO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. All Sn–O bond lengths are 2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Sn7O20 by Materials Project

Ti3Sn7O20 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight SnO6 octahedra and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.98–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent SnO6 octahedra and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ti–O bond lengths. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are four shorter (2.09 Å) and two longer (2.10 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight equivalent SnO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are two shorter (2.07 Å) and four longer (2.10 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are four shorter (2.08 Å) and two longer (2.10 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. All Sn–O bond lengths are 2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sn4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSn9O20 by Materials Project

TiSn9O20 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight SnO6 octahedra and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (1.99 Å) and two longer (2.03 Å) Ti–O bond lengths. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six SnO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are four shorter (2.08 Å) and two longer (2.12 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight SnO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (2.08 Å) and four longer (2.09 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six SnO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.09 Å) and two longer (2.10 Å) Sn–O bond lengths. In the fifth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with seven SnO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sn4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Sn4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Sn4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSnO4 by Materials Project

TiSnO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four equivalent SnO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 26°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ti–O bond lengths. Sn4+ is bonded to six O2- atoms to form distorted SnO6 pentagonal pyramids that share corners with four equivalent SnO6 pentagonal pyramids and edges with four equivalent TiO6 octahedra. There are four shorter (2.03 Å) and two longer (2.15 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSnO3 by Materials Project

SnTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent SnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.98 Å. Sn2+ is bonded to twelve equivalent O2- atoms to form SnO12 cuboctahedra that share corners with twelve equivalent SnO12 cuboctahedra, faces with six equivalent SnO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Sn–O bond lengths are 2.79 Å. O2- is bonded in a linear geometry to two equivalent Ti4+ and four equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSnO4 by Materials Project

TiSnO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent SnO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All Ti–O bond lengths are 1.99 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are four shorter (2.06 Å) and two longer (2.11 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗