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DOE OSTI2020

Materials Data on ScIn3P4 by Materials Project

ScIn3P4 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sc3+ is bonded to four equivalent P3- atoms to form ScP4 tetrahedra that share corners with four equivalent ScP4 tetrahedra and corners with eight equivalent InP4 tetrahedra. All Sc–P bond lengths are 2.57 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with four equivalent ScP4 tetrahedra and corners with eight InP4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) In–P bond lengths. In the second In3+ site, In3+ is bonded to four equivalent P3- atoms to form corner-sharing InP4 tetrahedra. All In–P bond lengths are 2.58 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four In3+ atoms to form corner-sharing PIn4 tetrahedra. In the second P3- site, P3- is bonded to two equivalent Sc3+ and two equivalent In3+ atoms to form corner-sharing PSc2In2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSb3(PO4)6 by Materials Project

InSb3(PO4)6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. 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 2.11–2.21 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.00 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.96–1.99 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.02 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–45°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ 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 distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Sb5+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH6(ClO)3 by Materials Project

((H2O)3In)Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ((H2O)3In)Cl3 clusters. In3+ is bonded in a distorted octahedral geometry to three O2- and three Cl1- atoms. There are one shorter (2.25 Å) and two longer (2.26 Å) In–O bond lengths. There are two shorter (2.46 Å) and one longer (2.51 Å) In–Cl bond lengths. There are six 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAgP2O7 by Materials Project

AgInP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–3.07 Å. 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 2.12–2.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Cu3SiSe8 by Materials Project

Cu3In3SiSe8 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with six InSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. There are two 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 InSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with six CuSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Si4+ is bonded to four equivalent Se2- atoms to form SiSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All Si–Se bond lengths are 2.32 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3InF6 by Materials Project

K3InF6 is Orthorhombic Perovskite-like structured and crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to twelve equivalent F1- atoms. All K–F bond lengths are 3.21 Å. In the second K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share faces with four equivalent KF6 octahedra and faces with four equivalent InF6 octahedra. All K–F bond lengths are 3.21 Å. In the third K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six InF6 octahedra and a faceface with one KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–36°. All K–F bond lengths are 2.58 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.66 Å) and two longer (2.81 Å) K–F bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedral tilt angles are 36°. All In–F bond lengths are 2.11 Å. In the second In3+ site, In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent KF6 octahedra and faces with two equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. All In–F bond lengths are 2.11 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one In3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LiIn(MoO4)3 by Materials Project

LiK2In(MoO4)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.25 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.01 Å. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five MoO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.30 Å. There are three 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 two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 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 a cornercorner with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one LiO5 square pyramid. There are a spread of In–O bond distances ranging from 2.16–2.20 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one In3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Li1+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one In3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In5S8 by Materials Project

In5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S+1.88- atoms to form InS6 octahedra that share corners with three equivalent InS4 tetrahedra and edges with six equivalent InS6 octahedra. There are three shorter (2.60 Å) and three longer (2.71 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four equivalent S+1.88- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All In–S bond lengths are 2.53 Å. There are two inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded in a distorted T-shaped geometry to three equivalent In3+ atoms. In the second S+1.88- site, S+1.88- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KInBP2HO9 by Materials Project

KInBP2HO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.23 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.20 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one In3+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one B3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2InP2HO8 by Materials Project

Li2InP2HO8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.52 Å. 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 2.15–2.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There is three shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InHg7S6Cl5 by Materials Project

Hg7InS6Cl5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two equivalent S2- and four Cl1- atoms. Both Hg–S bond lengths are 2.41 Å. There are two shorter (3.34 Å) and two longer (3.44 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two S2- and four Cl1- atoms to form distorted HgS2Cl4 octahedra that share corners with two equivalent HgS3Cl3 octahedra and edges with two equivalent InS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are one shorter (2.41 Å) and one longer (2.42 Å) Hg–S bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.13–3.36 Å. In the third Hg2+ site, Hg2+ is bonded to three S2- and three Cl1- atoms to form distorted HgS3Cl3 octahedra that share corners with two equivalent HgS2Cl4 octahedra and corners with two equivalent InS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 34–71°. There are a spread of Hg–S bond distances ranging from 2.40–3.23 Å. There are a spread of Hg–Cl bond distances ranging from 3.00–3.35 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two S2- and two equivalent Cl1- atoms. Both Hg–S bond lengths are 2.41 Å. There are one shorter (3.19 Å) and one longer (3.28 Å) Hg–Cl bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There are a spread of Hg–S bond distances ranging from 2.47–2.62 Å. There are one shorter (3.30 Å) and one longer (3.39 Å) Hg–Cl bond lengths. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to three S2- and one Cl1- atom. There are a spread of Hg–S bond distances ranging from 2.42–3.30 Å. The Hg–Cl bond length is 2.84 Å. In the seventh Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There are a spread of Hg–S bond distances ranging from 2.43–2.77 Å. There are one shorter (3.18 Å) and one longer (3.45 Å) Hg–Cl bond lengths. In the eighth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Hg–S bond lengths are 2.40 Å. In3+ is bonded to two S2- and four Cl1- atoms to form InS2Cl4 octahedra that share corners with two equivalent HgS3Cl3 octahedra and edges with two equivalent HgS2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are one shorter (2.66 Å) and one longer (2.76 Å) In–S bond lengths. There are a spread of In–Cl bond distances ranging from 2.51–2.57 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to four Hg2+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one In3+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one In3+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Hg2+ and one In3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Hg2+ and one In3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and one In3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Hg2+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In5CuSe8 by Materials Project

CuIn5Se8 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. There are two 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 six InSe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.70 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form corner-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. There are two 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 in a trigonal non-coplanar geometry to one Cu1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2SbAs by Materials Project

In2SbAs is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to three equivalent Sb3- and one As3- atom to form corner-sharing InSb3As tetrahedra. All In–Sb bond lengths are 2.82 Å. The In–As bond length is 2.67 Å. In the second In3+ site, In3+ is bonded to one Sb3- and three equivalent As3- atoms to form corner-sharing InSbAs3 tetrahedra. The In–Sb bond length is 2.88 Å. All In–As bond lengths are 2.74 Å. Sb3- is bonded to four In3+ atoms to form SbIn4 tetrahedra that share corners with six equivalent SbIn4 tetrahedra and corners with six equivalent AsIn4 tetrahedra. As3- is bonded to four In3+ atoms to form AsIn4 tetrahedra that share corners with six equivalent SbIn4 tetrahedra and corners with six equivalent AsIn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3In2(PO4)3 by Materials Project

Na3In2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.74 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent InO6 octahedra, corners with six PO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.38–2.63 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one InO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of In–O bond distances ranging from 2.12–2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent In3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2HgTe4 by Materials Project

HgIn2Te4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share corners with eight InTe4 tetrahedra. All Hg–Te bond lengths are 2.89 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent HgTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent HgTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2HgSe4 by Materials Project

HgIn2Se4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with eight InSe4 tetrahedra. All Hg–Se bond lengths are 2.73 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Hg2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(InTe2)2 by Materials Project

ZnIn2Te4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with eight InTe4 tetrahedra. All Zn–Te bond lengths are 2.70 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. Te2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(InTe2)2 by Materials Project

CdIn2Te4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share corners with eight InTe4 tetrahedra. All Cd–Te bond lengths are 2.88 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.84 Å. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. Te2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗