DOI: 10.17188/1204743
title: Materials Data on In2(Se2O5)3 by Materials Project

description: In2(Se2O5)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.21 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.17–2.21 Å. In the third In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.17–2.22 Å. In the fourth In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. There are twelve inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.85 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.84 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.87 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.87 Å. In the fifth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.88 Å) Se–O bond length. In the sixth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.88 Å. In the seventh Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.84 Å. In the eighth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.83 Å) Se–O bond length. In the ninth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.86 Å. In the tenth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.84 Å) Se–O bond length. In the eleventh Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.85 Å. In the twelfth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.86 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se4+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se4+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se4+ atom. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom.