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DOE OSTI2020

Materials Data on InP2H9(NO4)2 by Materials Project

InP2H9(NO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. 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 PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.21 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.21 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.05 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.05 Å. In the third N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.05 Å. In the fourth N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.05 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.74 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.74 Å. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.26 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.75 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.76 Å. In the eighteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.31 Å) H–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one In3+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one In3+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one In3+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one In3+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH12S2NO12 by Materials Project

InH6S2O11NH4H2O crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four ammonium molecules; four water molecules; and one InH6S2O11 sheet oriented in the (0, 0, 1) direction. In the InH6S2O11 sheet, 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 four SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.22 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fourth S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three H1+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one S2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2(SO4)3 by Materials Project

In2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.21 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.18 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 32–45°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 23–45°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(InSe2)2 by Materials Project

Mg(InSe2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mg(InSe2)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one MgSe4 tetrahedra, corners with five InSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with four equivalent InSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.74–2.79 Å. In the second Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent InSe6 octahedra, and corners with six InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Mg–Se bond distances ranging from 2.58–2.62 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent MgSe4 tetrahedra, corners with four InSe4 tetrahedra, edges with two equivalent InSe6 octahedra, and edges with four equivalent MgSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.75–2.83 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share a cornercorner with one InSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of In–Se bond distances ranging from 2.60–2.68 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share a cornercorner with one InSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of In–Se bond distances ranging from 2.61–2.68 Å. In the fourth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent InSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of In–Se bond distances ranging from 2.62–2.67 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded to two Mg2+ and two equivalent In3+ atoms to form distorted SeMg2In2 trigonal pyramids that share corners with seven SeMg2In2 tetrahedra, corners with two equivalent SeMg2In2 trigonal pyramids, an edgeedge with one SeMgIn3 tetrahedra, and edges with two SeMg2In2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SeMg2In2 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms. In the sixth Se2- site, Se2- is bonded to two equivalent Mg2+ and two In3+ atoms to form distorted SeMg2In2 tetrahedra that share corners with two equivalent SeMgIn3 tetrahedra, corners with seven SeMg2In2 trigonal pyramids, edges with two SeMg2In2 tetrahedra, and an edgeedge with one SeMg2In2 trigonal pyramid. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms. In the eighth Se2- site, Se2- is bonded to one Mg2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SeMgIn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2(SeO4)3 by Materials Project

In2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 SeO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.19 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.22 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg3In(MoO4)5 by Materials Project

NaMg3In(MoO4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.92 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.21 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. There are ten inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 11–59°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 12–58°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 15–56°. There is two shorter (1.76 Å) and two longer (1.84 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–54°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Mo–O bond distances ranging from 1.75–1.88 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–56°. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the ninth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 24–52°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the tenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 26–53°. There are a spread of Mo–O bond distances ranging from 1.77–1.81 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 and an edgeedge with one MgO6 octahedra. There are a spread of In–O bond distances ranging from 2.10–2.19 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.19 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one Mo6+, and one In3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, two Mg2+, and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mg2+, and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mo6+, and one In3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, one Mo6+, and one In3+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Mg2+, and one Mo6+ atom. In the thirty-third O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one In3+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mo6+, and one In3+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mo6+, and one In3+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mo6+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3InP2 by Materials Project

Cs3InP2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five P3- atoms. There are a spread of Cs–P bond distances ranging from 3.53–3.92 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Cs–P bond distances ranging from 3.57–3.99 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.48–3.91 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.60–4.06 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.49–4.23 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.47–3.78 Å. In the seventh Cs1+ site, Cs1+ is bonded to four P3- atoms to form distorted CsP4 tetrahedra that share corners with four InP4 tetrahedra and an edgeedge with one InP4 tetrahedra. There are a spread of Cs–P bond distances ranging from 3.41–3.79 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.55–3.97 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.62–4.06 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.56–3.97 Å. In the eleventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.60–4.16 Å. In the twelfth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.67–4.08 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share a cornercorner with one CsP4 tetrahedra, an edgeedge with one CsP4 tetrahedra, and edges with two InP4 tetrahedra. There are a spread of In–P bond distances ranging from 2.65–2.71 Å. In the second In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with three equivalent CsP4 tetrahedra and edges with two InP4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.68 Å) In–P bond lengths. In the third In3+ site, In3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of In–P bond distances ranging from 2.47–2.61 Å. In the fourth In3+ site, In3+ is bonded in a distorted trigonal planar geometry to three P3- atoms. There are a spread of In–P bond distances ranging from 2.48–2.64 Å. There are eight inequivalent P3- sites. In the first P3- site, P3- is bonded in a 2-coordinate geometry to six Cs1+ and two equivalent In3+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent In3+ atoms. In the third P3- site, P3- is bonded in a 7-coordinate geometry to five Cs1+ and two In3+ atoms. In the fourth P3- site, P3- is bonded in a 2-coordinate geometry to seven Cs1+ and two equivalent In3+ atoms. In the fifth P3- site, P3- is bonded in a 7-coordinate geometry to six Cs1+ and two In3+ atoms. In the sixth P3- site, P3- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent In3+ atoms. In the seventh P3- site, P3- is bonded in a 1-coordinate geometry to seven Cs1+ and one In3+ atom. In the eighth P3- site, P3- is bonded in a 1-coordinate geometry to seven Cs1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KInH8(SO6)2 by Materials Project

KInH8(SO6)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one KInH8(SO6)2 sheet oriented in the (0, 0, 1) direction. there are two 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 2.81–3.23 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 2.82–3.30 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 four SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.21 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.22 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one In3+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one In3+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and three H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one In3+, and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one In3+, and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(InSe2)2 by Materials Project

Mg(InSe2)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one InSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two InSe5 square pyramids, an edgeedge with one MgSe6 octahedra, edges with four InSe6 octahedra, and edges with two InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Mg–Se bond distances ranging from 2.64–2.98 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one InSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent InSe5 square pyramids, an edgeedge with one MgSe6 octahedra, edges with four InSe6 octahedra, and edges with three InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–59°. There are a spread of Mg–Se bond distances ranging from 2.65–3.08 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form distorted InSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent InSe6 octahedra, corners with two InSe5 square pyramids, an edgeedge with one InSe6 octahedra, edges with four MgSe6 octahedra, and edges with two InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–59°. There are a spread of In–Se bond distances ranging from 2.62–3.18 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent InSe6 octahedra, corners with two equivalent InSe5 square pyramids, an edgeedge with one InSe6 octahedra, edges with four MgSe6 octahedra, and edges with three InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of In–Se bond distances ranging from 2.68–3.13 Å. In the third In3+ site, In3+ is bonded to five Se2- atoms to form InSe5 square pyramids that share a cornercorner with one InSe6 octahedra, corners with three MgSe6 octahedra, edges with two MgSe6 octahedra, edges with three InSe6 octahedra, and edges with two equivalent InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–52°. There are a spread of In–Se bond distances ranging from 2.66–2.80 Å. In the fourth In3+ site, In3+ is bonded to five Se2- atoms to form InSe5 square pyramids that share a cornercorner with one MgSe6 octahedra, corners with three InSe6 octahedra, edges with two InSe6 octahedra, edges with three MgSe6 octahedra, and edges with two equivalent InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of In–Se bond distances ranging from 2.72–2.84 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SeMg2In3 square pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Mg2+ and one In3+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SeMg2In3 square pyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three In3+ atoms to form SeMg2In3 square pyramids that share corners with two equivalent SeMgIn4 square pyramids and edges with five SeMg2In3 square pyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four In3+ atoms to form a mixture of edge and corner-sharing SeMgIn4 square pyramids. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn(InS2)4 by Materials Project

MnZn(InS2)4 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two MnZn(InS2)4 sheets oriented in the (1, 0, 0) direction. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share a cornercorner with one ZnS4 tetrahedra, corners with five InS4 tetrahedra, edges with two equivalent MnS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.54–2.64 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share a cornercorner with one MnS6 octahedra, corners with two equivalent InS6 octahedra, corners with two equivalent ZnS4 tetrahedra, and corners with four equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Zn–S bond distances ranging from 2.35–2.41 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent MnS6 octahedra, and corners with six InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of In–S bond distances ranging from 2.44–2.52 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one MnS6 octahedra, corners with two equivalent InS6 octahedra, and corners with six InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are one shorter (2.44 Å) and three longer (2.51 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent MnS6 octahedra. There are a spread of In–S bond distances ranging from 2.60–2.71 Å. In the fourth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent MnS6 octahedra, corners with two equivalent InS4 tetrahedra, and corners with four equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of In–S bond distances ranging from 2.46–2.53 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one In3+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded to two equivalent Mn2+ and two In3+ atoms to form SMn2In2 tetrahedra that share corners with six SMn2In2 tetrahedra and edges with two equivalent SMnIn3 trigonal pyramids. In the fourth S2- site, S2- is bonded to one Mn2+, one Zn2+, and two equivalent In3+ atoms to form distorted SMnZnIn2 tetrahedra that share corners with six SMn2In2 tetrahedra, corners with three equivalent SMnIn3 trigonal pyramids, and an edgeedge with one SMnIn3 trigonal pyramid. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+ and two In3+ atoms. In the eighth S2- site, S2- is bonded to one Mn2+ and three In3+ atoms to form distorted SMnIn3 trigonal pyramids that share corners with three equivalent SMnZnIn2 tetrahedra, corners with two equivalent SMnIn3 trigonal pyramids, and edges with three SMn2In2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(InS2)2 by Materials Project

MgIn2S4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgIn2S4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent InS6 octahedra, and corners with six InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Mg–S bond distances ranging from 2.45–2.48 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one MgS4 tetrahedra, corners with five InS4 tetrahedra, edges with two equivalent MgS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.61–2.64 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent MgS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of In–S bond distances ranging from 2.47–2.53 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent MgS4 tetrahedra, corners with four InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent MgS6 octahedra. There are a spread of In–S bond distances ranging from 2.62–2.70 Å. In the third In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent MgS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of In–S bond distances ranging from 2.47–2.54 Å. In the fourth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent InS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are three shorter (2.49 Å) and one longer (2.53 Å) In–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two In3+ atoms to form distorted SMg2In2 trigonal pyramids that share corners with seven SMgIn3 tetrahedra, corners with two equivalent SMg2In2 trigonal pyramids, an edgeedge with one SMg2In2 tetrahedra, and edges with two SMg2In2 trigonal pyramids. In the second S2- site, S2- is bonded to two Mg2+ and two equivalent In3+ atoms to form distorted SMg2In2 trigonal pyramids that share corners with seven SMgIn3 tetrahedra, corners with two equivalent SMg2In2 trigonal pyramids, an edgeedge with one SMgIn3 tetrahedra, and edges with two SMg2In2 trigonal pyramids. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms. In the seventh S2- site, S2- is bonded to one Mg2+ and three In3+ atoms to form distorted SMgIn3 tetrahedra that share corners with two equivalent SMg2In2 tetrahedra, corners with seven SMg2In2 trigonal pyramids, edges with two SMgIn3 tetrahedra, and an edgeedge with one SMg2In2 trigonal pyramid. In the eighth S2- site, S2- is bonded to two equivalent Mg2+ and two In3+ atoms to form distorted SMg2In2 tetrahedra that share corners with two equivalent SMgIn3 tetrahedra, corners with seven SMg2In2 trigonal pyramids, edges with two SMgIn3 tetrahedra, and an edgeedge with one SMg2In2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2In12Se19 by Materials Project

K2In12Se19 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (3.51 Å) and three longer (3.60 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to six Se2- atoms. There are three shorter (3.36 Å) and three longer (3.77 Å) K–Se bond lengths. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.75 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.58–2.74 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.56–2.70 Å. In the fourth In3+ site, In3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.62–2.69 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal planar geometry to one K1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded to one K1+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SeKIn3 trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent In3+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Zn(InCl10)2 by Materials Project

Ba6Zn(InCl10)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.55 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.15–3.45 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.21–3.53 Å. In the fourth Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.39 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.15–3.50 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.74 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.25–2.33 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.44–2.66 Å. In the second In3+ site, In3+ is bonded to six Cl1- atoms to form edge-sharing InCl6 octahedra. There are a spread of In–Cl bond distances ranging from 2.49–2.63 Å. There are twenty inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Ba2+ atoms to form ClBa4 tetrahedra that share corners with three ClBa3In tetrahedra and edges with three ClBa4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Ba2+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Zn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one In3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one In3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one In3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Zn2+ atom. In the thirteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the fourteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form ClBa4 tetrahedra that share corners with nine ClBa3In tetrahedra and edges with four ClBa4 tetrahedra. In the fifteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the sixteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the seventeenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent In3+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Zn2+ atom. In the nineteenth Cl1- site, Cl1- is bonded to three Ba2+ and one In3+ atom to form distorted ClBa3In tetrahedra that share corners with ten ClBa4 tetrahedra and edges with three ClBa3In tetrahedra. In the twentieth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3UIn2O9 by Materials Project

Sr3In2UO9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.23 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.16 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.03 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of U–O bond distances ranging from 2.08–2.11 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of In–O bond distances ranging from 2.13–2.26 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of In–O bond distances ranging from 2.10–2.29 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are four shorter (2.20 Å) and two longer (2.22 Å) In–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing OSr3In2 trigonal bipyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one U6+, and one In3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one U6+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one U6+, and one In3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one U6+, and one In3+ atom. In the sixth O2- site, O2- is bonded to three Sr2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing OSr3In2 tetrahedra. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two In3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one U6+, and one In3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one U6+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAs2NO7 by Materials Project

(In2As4O13)2N2(NO)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ammonia molecules, two nitroxyl molecules, and one In2As4O13 framework. In the In2As4O13 framework, there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.10–2.16 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.32 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one InO6 octahedra, a cornercorner with one AsO4 tetrahedra, and corners with two equivalent InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one InO6 octahedra, a cornercorner with one AsO4 tetrahedra, and corners with two equivalent InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the third As5+ site, As5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.66–1.75 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent InO6 octahedra and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of As–O bond distances ranging from 1.69–1.85 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2In3CuSe6 by Materials Project

K2CuIn3Se6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.54 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.53 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with eight InSe4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.48 Å) Cu–Se bond lengths. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with four InSe4 tetrahedra. All In–Se bond lengths are 2.62 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.65 Å) In–Se bond lengths. In the fourth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.65 Å) In–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Cu1+, and two In3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Cu1+, and two In3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Cu1+, and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Cu1+, and two In3+ atoms. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2In2Sb3 by Materials Project

Rb2In2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Sb+2.67- atoms to form distorted RbSb6 pentagonal pyramids that share corners with eight InSb4 tetrahedra, edges with three RbSb6 pentagonal pyramids, and edges with four InSb4 tetrahedra. There are a spread of Rb–Sb bond distances ranging from 3.68–3.95 Å. In the second Rb1+ site, Rb1+ is bonded to six Sb+2.67- atoms to form distorted RbSb6 pentagonal pyramids that share corners with eight InSb4 tetrahedra, edges with three RbSb6 pentagonal pyramids, and edges with four InSb4 tetrahedra. There are a spread of Rb–Sb bond distances ranging from 3.65–4.14 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of Rb–Sb bond distances ranging from 3.81–3.95 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to four Sb+2.67- atoms. There are a spread of Rb–Sb bond distances ranging from 3.58–4.11 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four RbSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two RbSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.87–3.02 Å. In the second In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four RbSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two equivalent RbSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are three shorter (2.91 Å) and one longer (2.92 Å) In–Sb bond lengths. In the third In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four RbSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two RbSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.87–2.95 Å. In the fourth In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four RbSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two equivalent RbSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.93–2.98 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to three Rb1+ and three In3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded to four Rb1+ and three In3+ atoms to form edge-sharing SbRb4In3 pentagonal bipyramids. In the third Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to three Rb1+ and three In3+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Rb1+, two In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.89 Å. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to three Rb1+ and three In3+ atoms. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Rb1+, two In3+, and one Sb+2.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2In2Sb3 by Materials Project

Cs2In2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.71–4.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.91–4.45 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.77–4.30 Å. In the fourth Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.79–4.18 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.93–2.99 Å. In the second In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.89–2.94 Å. In the third In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.91–2.93 Å. In the fourth In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.88–3.03 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded to three Cs1+ and three In3+ atoms to form distorted edge-sharing SbCs3In3 pentagonal pyramids. In the second Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Cs1+, two In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.89 Å. In the third Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to five Cs1+ and three In3+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Cs1+, two In3+, and one Sb+2.67- atom. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to five Cs1+ and three In3+ atoms. In the sixth Sb+2.67- site, Sb+2.67- is bonded to four Cs1+ and three In3+ atoms to form distorted SbCs4In3 pentagonal bipyramids that share an edgeedge with one SbCs4In3 pentagonal bipyramid and edges with two equivalent SbCs3In3 pentagonal pyramids.

36 MATERIALS SCIENCE↗