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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on In4(SnO4)3 by Materials Project

In4Sn3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.60 Å. In the second In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.70 Å. In the third In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.67 Å. In the fourth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.69 Å. In the fifth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.67 Å. In the sixth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.14–2.69 Å. In the seventh In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.13–2.61 Å. In the eighth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.13–2.74 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.60 Å. In the second Sn4+ site, Sn4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. In the third Sn4+ site, Sn4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.12 Å. In the fourth Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.05–2.25 Å. In the fifth Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.29 Å. In the sixth Sn4+ site, Sn4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.64 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two Sn4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OIn3Sn tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Sn4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Sn4+ atoms. In the seventh O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form distorted OIn3Sn tetrahedra that share corners with four OIn2Sn2 tetrahedra, corners with two equivalent OIn2Sn2 trigonal pyramids, and edges with three OIn3Sn tetrahedra. In the eighth O2- site, O2- is bonded to two In3+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OIn2Sn2 tetrahedra. In the ninth O2- site, O2- is bonded to two In3+ and two Sn4+ atoms to form distorted OIn2Sn2 tetrahedra that share corners with six OIn3Sn tetrahedra and edges with three OIn2Sn2 tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Sn4+ atoms. In the eleventh O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form distorted OIn3Sn tetrahedra that share corners with six OIn3Sn tetrahedra, edges with two OIn3Sn tetrahedra, and an edgeedge with one OIn2Sn2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form distorted OIn3Sn tetrahedra that share corners with five OIn3Sn tetrahedra, a cornercorner with one OIn2Sn2 trigonal pyramid, and edges with three OIn3Sn tetrahedra. In the thirteenth O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form distorted OIn3Sn tetrahedra that share corners with four OIn3Sn tetrahedra, corners with two equivalent OIn2Sn2 trigonal pyramids, and edges with three OIn3Sn tetrahedra. In the fourteenth O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form distorted OIn3Sn tetrahedra that share corners with six OIn3Sn tetrahedra and edges with three OIn2Sn2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two In3+ and two Sn4+ atoms. In the sixteenth O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form OIn3Sn tetrahedra that share corners with six OIn3Sn tetrahedra, edges with two OIn3Sn tetrahedra, and an edgeedge with one OIn2Sn2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to two In3+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OIn2Sn2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two In3+ and two Sn4+ atoms to form distorted OIn2Sn2 tetrahedra that share corners with six OIn2Sn2 tetrahedra and edges with three OIn3Sn tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Sn4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Sn4+ atoms. In the twenty-first O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form OIn3Sn tetrahedra that share corners with five OIn3Sn tetrahedra, a cornercorner with one OIn2Sn2 trigonal pyramid, edges with two OIn3Sn tetrahedra, and an edgeedge with one OIn2Sn2 trigonal pyramid. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Sn4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two In3+ and one Sn4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two In3+ and two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Sn2O7 by Materials Project

In2Sn2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. In3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.25 Å) and six longer (2.46 Å) In–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Sn–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent In3+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OIn2Sn2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In15SnO24 by Materials Project

In15SnO24 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are nine inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six InO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of In–O bond distances ranging from 2.21–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with six InO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of In–O bond distances ranging from 2.17–2.31 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five InO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of In–O bond distances ranging from 2.17–2.27 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with six InO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of In–O bond distances ranging from 2.16–2.29 Å. In the fifth In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–O bond distances ranging from 2.18–2.27 Å. In the sixth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five InO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of In–O bond distances ranging from 2.21–2.27 Å. In the seventh In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of In–O bond distances ranging from 2.18–2.28 Å. In the eighth In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five InO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of In–O bond distances ranging from 2.17–2.29 Å. In the ninth In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are two shorter (2.18 Å) and four longer (2.26 Å) In–O bond lengths. Sn3+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six InO6 octahedra and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sn–O bond distances ranging from 2.10–2.17 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share a cornercorner with one OIn3Sn tetrahedra, corners with eleven OIn4 trigonal pyramids, and edges with four OIn4 trigonal pyramids. In the second O2- site, O2- is bonded to three In3+ and one Sn3+ atom to form distorted OIn3Sn trigonal pyramids that share corners with twelve OIn4 trigonal pyramids, edges with two equivalent OIn3Sn tetrahedra, and edges with two OIn4 trigonal pyramids. In the third O2- site, O2- is bonded to three In3+ and one Sn3+ atom to form OIn3Sn tetrahedra that share a cornercorner with one OIn3Sn tetrahedra, corners with eleven OIn4 trigonal pyramids, and edges with four OIn3Sn trigonal pyramids. In the fourth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share a cornercorner with one OIn3Sn tetrahedra, corners with eleven OIn4 trigonal pyramids, and edges with four OIn4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with two equivalent OIn3Sn tetrahedra, corners with ten OIn3Sn trigonal pyramids, and edges with four OIn4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with two equivalent OIn3Sn tetrahedra, corners with ten OIn3Sn trigonal pyramids, and edges with four OIn4 trigonal pyramids. In the eighth O2- site, O2- is bonded to three In3+ and one Sn3+ atom to form distorted OIn3Sn trigonal pyramids that share a cornercorner with one OIn3Sn tetrahedra, corners with eleven OIn4 trigonal pyramids, an edgeedge with one OIn3Sn tetrahedra, and edges with three OIn4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share a cornercorner with one OIn3Sn tetrahedra, corners with eleven OIn4 trigonal pyramids, and edges with four OIn4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with twelve OIn4 trigonal pyramids, an edgeedge with one OIn3Sn tetrahedra, and edges with three OIn4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share a cornercorner with one OIn3Sn tetrahedra, corners with eleven OIn4 trigonal pyramids, and edges with four OIn3Sn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In15SnO24 by Materials Project

In15SnO24 is Spinel-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with six InO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of In–O bond distances ranging from 2.16–2.29 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five InO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of In–O bond distances ranging from 2.16–2.26 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of In–O bond distances ranging from 2.21–2.24 Å. Sn3+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent InO6 octahedra and edges with six equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Sn–O bond lengths are 2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three In3+ and one Sn3+ atom to form a mixture of distorted corner and edge-sharing OIn3Sn trigonal pyramids. In the second O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with twelve OIn3Sn trigonal pyramids and edges with four OIn4 trigonal pyramids. In the third O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted corner and edge-sharing OIn4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted corner and edge-sharing OIn4 trigonal pyramids.

36 MATERIALS SCIENCE↗