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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 In4(SnO4)3 by Materials Project

In4Sn3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.13–2.71 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 2.15–2.69 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 2.11–2.61 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 2.14–2.72 Å. There are three inequivalent Sn4+ sites. In the first 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 second 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 2.06–2.23 Å. In the third 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 2.06–2.22 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two 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 distorted OIn3Sn tetrahedra that share corners with six OIn2Sn2 tetrahedra and edges with three OIn3Sn tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent 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 two In3+ and two equivalent Sn4+ atoms to form distorted OIn2Sn2 tetrahedra that share corners with six OIn3Sn tetrahedra and edges with three OIn2Sn2 tetrahedra. In the eighth O2- site, O2- is bonded to two In3+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing OIn2Sn2 tetrahedra. In the ninth O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form a mixture of corner and edge-sharing OIn3Sn tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sn4+ atom. In the eleventh O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing OIn3Sn tetrahedra. In the twelfth O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing OIn3Sn tetrahedra.

36 MATERIALS SCIENCE↗