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DOE OSTI2020

Materials Data on In2CuTe3Cl by Materials Project

CuIn2Te3Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu1+ is bonded to three Te2- and one Cl1- atom to form CuTe3Cl tetrahedra that share corners with eight InTe3Cl tetrahedra. There are one shorter (2.55 Å) and two longer (2.56 Å) Cu–Te bond lengths. The Cu–Cl bond length is 2.96 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to three Te2- and one Cl1- atom to form InTe3Cl tetrahedra that share corners with four equivalent CuTe3Cl tetrahedra and corners with four equivalent InTe3Cl tetrahedra. There are two shorter (2.82 Å) and one longer (2.83 Å) In–Te bond lengths. The In–Cl bond length is 2.68 Å. In the second In3+ site, In3+ is bonded to three Te2- and one Cl1- atom to form InTe3Cl tetrahedra that share corners with four equivalent CuTe3Cl tetrahedra and corners with four equivalent InTe3Cl tetrahedra. There are one shorter (2.81 Å) and two longer (2.83 Å) In–Te bond lengths. The In–Cl bond length is 2.66 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3InS6 by Materials Project

Dy3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.80–2.90 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.76–3.07 Å. In the third Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent DyS7 pentagonal bipyramids. There are a spread of Dy–S bond distances ranging from 2.74–2.91 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent DyS7 pentagonal bipyramids. There are two shorter (2.62 Å) and four longer (2.63 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.47–3.18 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the second S2- site, S2- is bonded to three Dy3+ and two equivalent In3+ atoms to form distorted SDy3In2 trigonal bipyramids that share corners with four equivalent SDy3In2 trigonal bipyramids, corners with three equivalent SDy3In trigonal pyramids, edges with four equivalent SDy4In square pyramids, and an edgeedge with one SDy3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Dy3+ and one In3+ atom to form distorted SDy4In square pyramids that share a cornercorner with one SDy4In square pyramid, corners with two equivalent SDy3In trigonal pyramids, edges with two equivalent SDy4In square pyramids, and edges with four equivalent SDy3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Dy3+ and one In3+ atom to form distorted SDy3In trigonal pyramids that share corners with two equivalent SDy4In square pyramids, corners with three equivalent SDy3In2 trigonal bipyramids, and corners with three equivalent SDy3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnIn2O4 by Materials Project

ZnIn2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.58 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of In–O bond distances ranging from 2.13–2.38 Å. In the second 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 55–66°. There are a spread of In–O bond distances ranging from 2.13–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Zn2+ and three In3+ atoms. In the second O2- site, O2- is bonded to two equivalent Zn2+ and three equivalent In3+ atoms to form distorted OZn2In3 trigonal bipyramids that share corners with six equivalent OZnIn3 tetrahedra, an edgeedge with one OZnIn3 tetrahedra, and edges with four equivalent OZn2In3 trigonal bipyramids. In the third O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form OZnIn3 tetrahedra that share corners with two equivalent OZnIn3 tetrahedra, corners with six equivalent OZn2In3 trigonal bipyramids, and an edgeedge with one OZn2In3 trigonal bipyramid. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Zn2+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4MnIn2(S3F2)2 by Materials Project

Ba4F4MnIn2S6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to two S2- and four F1- atoms. There are one shorter (3.26 Å) and one longer (3.36 Å) Ba–S bond lengths. There are a spread of Ba–F bond distances ranging from 2.70–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to three S2- and four F1- atoms. There are a spread of Ba–S bond distances ranging from 3.33–3.67 Å. There are a spread of Ba–F bond distances ranging from 2.68–2.79 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent FBa4S tetrahedra, corners with four InS4 tetrahedra, and edges with two InS4 tetrahedra. There are two shorter (2.55 Å) and four longer (2.80 Å) Mn–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent MnS6 octahedra, corners with two equivalent InS4 tetrahedra, and an edgeedge with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of In–S bond distances ranging from 2.43–2.51 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent MnS6 octahedra, corners with two equivalent InS4 tetrahedra, corners with two equivalent FBa4S tetrahedra, and an edgeedge with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of In–S bond distances ranging from 2.43–2.51 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Mn2+ and one In3+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+, one Mn2+, and two In3+ atoms to form distorted SBa2MnIn2 trigonal bipyramids that share corners with eight FBa4S tetrahedra and corners with three equivalent SBa2MnIn2 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Ba2+, one Mn2+, and two In3+ atoms to form distorted SBa2MnIn2 trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with three equivalent SBa2MnIn2 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+, one Mn2+, one In3+, and one F1- atom. The S–F bond length is 3.36 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ and one S2- atom to form distorted FBa4S tetrahedra that share a cornercorner with one MnS6 octahedra, a cornercorner with one InS4 tetrahedra, corners with four FBa4S tetrahedra, corners with four SBa2MnIn2 trigonal bipyramids, and edges with four FBa4 tetrahedra. The corner-sharing octahedral tilt angles are 78°. In the second F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with four FBa4 tetrahedra, corners with four SBa2MnIn2 trigonal bipyramids, and edges with four FBa4S tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2CuSe3Br by Materials Project

CuIn2Se3Br crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu1+ is bonded to three Se2- and one Br1- atom to form CuSe3Br tetrahedra that share corners with eight InSe3Br tetrahedra. There are one shorter (2.40 Å) and two longer (2.41 Å) Cu–Se bond lengths. The Cu–Br bond length is 2.81 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to three Se2- and one Br1- atom to form InSe3Br tetrahedra that share corners with four equivalent CuSe3Br tetrahedra and corners with four equivalent InSe3Br tetrahedra. There are one shorter (2.61 Å) and two longer (2.62 Å) In–Se bond lengths. The In–Br bond length is 2.79 Å. In the second In3+ site, In3+ is bonded to three Se2- and one Br1- atom to form InSe3Br tetrahedra that share corners with four equivalent CuSe3Br tetrahedra and corners with four equivalent InSe3Br tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.63 Å. The In–Br bond length is 2.78 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. Br1- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InMo6(SeS)4 by Materials Project

Mo6In(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are two shorter (2.59 Å) and one longer (2.68 Å) Mo–Se bond lengths. There are one shorter (2.40 Å) and one longer (2.48 Å) Mo–S bond lengths. In the second Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.73 Å. There are one shorter (2.41 Å) and one longer (2.46 Å) Mo–S bond lengths. In the third Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.59 Å) and one longer (2.68 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.60 Å) and one longer (2.67 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.41–2.64 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.74 Å. There are one shorter (2.42 Å) and one longer (2.49 Å) Mo–S bond lengths. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.65 Å. There are one shorter (2.39 Å) and one longer (2.63 Å) Mo–S bond lengths. In3+ is bonded in a distorted body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of In–Se bond distances ranging from 3.12–3.21 Å. There are a spread of In–S bond distances ranging from 2.85–3.32 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.17+ and one In3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.17+ and one In3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ and one In3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2FeSbO7 by Materials Project

In2FeSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent InO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are four shorter (2.03 Å) and two longer (2.08 Å) Fe–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to eight O2- atoms to form distorted InO8 hexagonal bipyramids that share edges with two equivalent InO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of In–O bond distances ranging from 2.16–2.52 Å. In the second In3+ site, In3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.26–2.51 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with four equivalent InO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.98 Å) and four longer (1.99 Å) Sb–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four In3+ atoms to form OIn4 tetrahedra that share corners with six OIn4 tetrahedra and an edgeedge with one OIn2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent In3+ atoms to form a mixture of edge and corner-sharing OIn2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, two In3+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm9In(SiS7)3 by Materials Project

Sm9In(SiS7)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.82–3.04 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.76–3.12 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.13 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.76–3.12 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.13 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.06 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.62 Å) and three longer (2.65 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.62 Å) and three longer (2.65 Å) In–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Sm3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three Sm3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one In3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one In3+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one In3+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one In3+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3InS6 by Materials Project

Sc3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sc–S bond distances ranging from 2.66–2.81 Å. In the second Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sc–S bond distances ranging from 2.61–2.98 Å. In the third Sc3+ site, Sc3+ is bonded to seven S2- atoms to form distorted ScS7 pentagonal bipyramids that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent ScS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sc–S bond distances ranging from 2.59–2.79 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent ScS7 pentagonal bipyramids. There are four shorter (2.57 Å) and two longer (2.58 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form distorted InS6 octahedra that share corners with two equivalent ScS7 pentagonal bipyramids and edges with two equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.46–3.02 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Sc3+ atoms. In the second S2- site, S2- is bonded to three Sc3+ and two equivalent In3+ atoms to form distorted SSc3In2 trigonal bipyramids that share corners with four equivalent SSc3In2 trigonal bipyramids, corners with three equivalent SSc3In trigonal pyramids, edges with four equivalent SSc4In square pyramids, and an edgeedge with one SSc3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Sc3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Sc3+ and one In3+ atom to form distorted SSc4In square pyramids that share a cornercorner with one SSc4In square pyramid, corners with two equivalent SSc3In trigonal pyramids, edges with two equivalent SSc4In square pyramids, and edges with four equivalent SSc3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Sc3+ and one In3+ atom to form distorted SSc3In trigonal pyramids that share corners with two equivalent SSc4In square pyramids, corners with three equivalent SSc3In2 trigonal bipyramids, and corners with three equivalent SSc3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3InS6 by Materials Project

Y3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.81–2.91 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.05 Å. In the third Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent YS7 pentagonal bipyramids. There are a spread of Y–S bond distances ranging from 2.74–2.91 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent YS7 pentagonal bipyramids. There are two shorter (2.61 Å) and four longer (2.63 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.46–3.19 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Y3+ atoms. In the second S2- site, S2- is bonded to three Y3+ and two equivalent In3+ atoms to form distorted SY3In2 trigonal bipyramids that share corners with four equivalent SY3In2 trigonal bipyramids, corners with three equivalent SY3In trigonal pyramids, edges with four equivalent SY4In square pyramids, and an edgeedge with one SY3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Y3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Y3+ and one In3+ atom to form distorted SY4In square pyramids that share a cornercorner with one SY4In square pyramid, corners with two equivalent SY3In trigonal pyramids, edges with two equivalent SY4In square pyramids, and edges with four equivalent SY3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Y3+ and one In3+ atom to form distorted SY3In trigonal pyramids that share corners with two equivalent SY4In square pyramids, corners with three equivalent SY3In2 trigonal bipyramids, and corners with three equivalent SY3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5HfIn(MoO4)6 by Materials Project

K5HfIn(MoO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.24 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.26 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.27 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.23 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.15 Å. In the sixth K1+ site, K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.18 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.11 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.11 Å) Hf–O bond lengths. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra and a cornercorner with one InO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Mo–O bond distances ranging from 1.75–1.88 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra and a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.18 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.18 Å) In–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Hf4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Mo6+, and one In3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Mo6+, and one In3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Hf4+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3InS6 by Materials Project

Sm3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.88–2.96 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.84–3.12 Å. In the third Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent SmS7 pentagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.80–2.96 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent SmS7 pentagonal bipyramids. There are two shorter (2.62 Å) and four longer (2.66 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.53 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the second S2- site, S2- is bonded to three Sm3+ and two equivalent In3+ atoms to form distorted SSm3In2 trigonal bipyramids that share corners with five SSm3In2 trigonal bipyramids, corners with three equivalent SSm3In trigonal pyramids, edges with four equivalent SSm4In square pyramids, and edges with three SSm5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one In3+ atom. In the fourth S2- site, S2- is bonded to four Sm3+ and one In3+ atom to form distorted SSm4In square pyramids that share a cornercorner with one SSm4In square pyramid, corners with four equivalent SSm5 trigonal bipyramids, corners with two equivalent SSm3In trigonal pyramids, edges with two equivalent SSm4In square pyramids, and edges with five SSm3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Sm3+ and one In3+ atom to form distorted SSm3In trigonal pyramids that share corners with two equivalent SSm4In square pyramids, corners with five SSm3In2 trigonal bipyramids, corners with three equivalent SSm3In trigonal pyramids, and a faceface with one SSm5 trigonal bipyramid. In the sixth S2- site, S2- is bonded to five Sm3+ atoms to form distorted SSm5 trigonal bipyramids that share corners with four equivalent SSm4In square pyramids, a cornercorner with one SSm3In2 trigonal bipyramid, corners with two equivalent SSm3In trigonal pyramids, an edgeedge with one SSm4In square pyramid, edges with four SSm3In2 trigonal bipyramids, and a faceface with one SSm3In trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdIn2SeS3 by Materials Project

CdIn2SeS3 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CdSe2S2 tetrahedra that share corners with twelve InSeS5 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. Both Cd–Se bond lengths are 2.65 Å. Both Cd–S bond lengths are 2.56 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with twelve InSeS5 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are two shorter (2.61 Å) and two longer (2.62 Å) Cd–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to one Se2- and five S2- atoms to form InSeS5 octahedra that share corners with six CdSe2S2 tetrahedra and edges with six InSeS5 octahedra. The In–Se bond length is 2.74 Å. There are a spread of In–S bond distances ranging from 2.66–2.69 Å. In the second In3+ site, In3+ is bonded to two equivalent Se2- and four S2- atoms to form InSe2S4 octahedra that share corners with six CdSe2S2 tetrahedra and edges with six InSeS5 octahedra. Both In–Se bond lengths are 2.74 Å. There are a spread of In–S bond distances ranging from 2.66–2.69 Å. Se2- is bonded to one Cd2+ and three In3+ atoms to form distorted SeCdIn3 trigonal pyramids that share a cornercorner with one SeCdIn3 trigonal pyramid, corners with eleven SCdIn3 trigonal pyramids, an edgeedge with one SeCdIn3 trigonal pyramid, and edges with two equivalent SCdIn3 trigonal pyramids. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cd2+ and three In3+ atoms to form distorted SCdIn3 trigonal pyramids that share corners with two equivalent SeCdIn3 trigonal pyramids, corners with ten SCdIn3 trigonal pyramids, an edgeedge with one SCdIn3 trigonal pyramid, and edges with two equivalent SeCdIn3 trigonal pyramids. In the second S2- site, S2- is bonded to one Cd2+ and three In3+ atoms to form distorted SCdIn3 trigonal pyramids that share corners with five equivalent SeCdIn3 trigonal pyramids, corners with seven SCdIn3 trigonal pyramids, and edges with three SCdIn3 trigonal pyramids. In the third S2- site, S2- is bonded to one Cd2+ and three In3+ atoms to form distorted SCdIn3 trigonal pyramids that share corners with four equivalent SeCdIn3 trigonal pyramids, corners with eight SCdIn3 trigonal pyramids, and edges with three SCdIn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3InS6 by Materials Project

Gd3InS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.81–2.94 Å. In the second Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent GdS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Gd–S bond distances ranging from 2.75–2.94 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.80–3.14 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent GdS7 pentagonal bipyramids. All In–S bond lengths are 2.63 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent GdS7 pentagonal bipyramids and edges with two equivalent InS6 octahedra. There are two shorter (2.48 Å) and four longer (2.75 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Gd3+ and two equivalent In3+ atoms to form distorted SGd3In2 trigonal bipyramids that share corners with seven SGd3In2 trigonal bipyramids, edges with four equivalent SGd4In square pyramids, and an edgeedge with one SGd3In2 trigonal bipyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Gd3+ and one In3+ atom. In the fourth S2- site, S2- is bonded to three Gd3+ and two equivalent In3+ atoms to form distorted SGd3In2 trigonal bipyramids that share corners with two equivalent SGd4In square pyramids, corners with five SGd3In2 trigonal bipyramids, an edgeedge with one SGd4In square pyramid, and edges with three equivalent SGd3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the sixth S2- site, S2- is bonded to four Gd3+ and one In3+ atom to form distorted SGd4In square pyramids that share a cornercorner with one SGd4In square pyramid, corners with two equivalent SGd3In2 trigonal bipyramids, edges with two equivalent SGd4In square pyramids, and edges with five SGd3In2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(InS2)2 by Materials Project

MgIn2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to seven S2- atoms to form distorted MgS7 pentagonal bipyramids that share corners with eight InS6 octahedra, edges with five InS6 octahedra, edges with two equivalent MgS7 pentagonal bipyramids, and faces with two equivalent MgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–66°. There are a spread of Mg–S bond distances ranging from 2.64–2.97 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent InS6 octahedra, corners with four equivalent MgS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one MgS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of In–S bond distances ranging from 2.59–2.77 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent InS6 octahedra, corners with four equivalent MgS7 pentagonal bipyramids, edges with four InS6 octahedra, and edges with four equivalent MgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of In–S bond distances ranging from 2.61–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent In3+ atoms to form a mixture of edge and corner-sharing SMg3In2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the third S2- site, S2- is bonded to two equivalent Mg2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SMg2In3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three In3+ atoms to form SMg2In3 square pyramids that share corners with two equivalent SMg3In2 square pyramids, corners with two equivalent SMg2In3 trigonal bipyramids, edges with five SMg2In3 square pyramids, and edges with three equivalent SMg2In3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2AgTe3I by Materials Project

AgIn2Te3I crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ag1+ is bonded to three Te2- and one I1- atom to form AgTe3I tetrahedra that share corners with two equivalent AgTe3I tetrahedra and corners with seven InTe3I tetrahedra. There are one shorter (2.79 Å) and two longer (2.80 Å) Ag–Te bond lengths. The Ag–I bond length is 2.91 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to three Te2- and one I1- atom to form InTe3I tetrahedra that share corners with three equivalent AgTe3I tetrahedra and corners with five InTe3I tetrahedra. There are one shorter (2.82 Å) and two longer (2.88 Å) In–Te bond lengths. The In–I bond length is 2.79 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent AgTe3I tetrahedra and corners with five InTe3I tetrahedra. There are a spread of In–Te bond distances ranging from 2.83–2.90 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two equivalent In3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Ag1+ and two In3+ atoms to form corner-sharing TeIn2Ag2 tetrahedra. I1- is bonded in a water-like geometry to one Ag1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3InS6 by Materials Project

Tb3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.81–2.91 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.78–3.07 Å. In the third Tb3+ site, Tb3+ is bonded to seven S2- atoms to form distorted TbS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent TbS7 pentagonal bipyramids. There are a spread of Tb–S bond distances ranging from 2.75–2.92 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent TbS7 pentagonal bipyramids. There are two shorter (2.62 Å) and four longer (2.63 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.47–3.20 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the second S2- site, S2- is bonded to three Tb3+ and two equivalent In3+ atoms to form distorted STb3In2 trigonal bipyramids that share corners with four equivalent STb3In2 trigonal bipyramids, corners with three equivalent STb3In trigonal pyramids, edges with four equivalent STb4In square pyramids, and an edgeedge with one STb3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Tb3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Tb3+ and one In3+ atom to form distorted STb4In square pyramids that share a cornercorner with one STb4In square pyramid, corners with two equivalent STb3In trigonal pyramids, edges with two equivalent STb4In square pyramids, and edges with four equivalent STb3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Tb3+ and one In3+ atom to form distorted STb3In trigonal pyramids that share corners with two equivalent STb4In square pyramids, corners with three equivalent STb3In2 trigonal bipyramids, and corners with three equivalent STb3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2In2O5 by Materials Project

Ba2In2O5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.23 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of In–O bond distances ranging from 2.09–2.39 Å. In the second In3+ site, In3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.25 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two In3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with four equivalent OBa2In2 trigonal pyramids, edges with two equivalent OBa4In2 octahedra, and faces with four equivalent OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with four equivalent OBa2In2 trigonal pyramids, edges with two equivalent OBa4In2 octahedra, and faces with four equivalent OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent In3+ atoms to form distorted OBa2In2 trigonal pyramids that share corners with eight OBa4In2 octahedra and corners with two equivalent OBa2In2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–71°.

36 MATERIALS SCIENCE↗